LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.55994 5.55994 5.55994 Created orthogonal box = (0 0 0) to (6.80951 3.93147 186.182) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.07934 7.86294 9.6301 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 = 18.8661 ghost atom cutoff = 18.8661 binsize = 9.43305, bins = 1 1 20 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) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -214.64428 -214.64428 279.93061 -372.85014 -372.85014 1585.4921 -214.64428 0 100 -214.88513 -214.88513 14.195147 12.284388 22.287025 8.0140293 -214.88513 0 200 -214.88905 -214.88905 -11.394993 -1.4807348 -24.70137 -8.0028733 -214.88905 0 300 -214.93499 -214.93499 -317.0426 -282.43787 -489.52682 -179.16311 -214.93499 0 400 -215.20918 -215.20918 -17.639179 111.82866 -80.101712 -84.644485 -215.20918 0 500 -215.26992 -215.26992 155.1823 261.39986 -108.30115 312.44819 -215.26992 0 600 -215.2933 -215.2933 2.3353644 33.817798 -3.5434664 -23.268239 -215.2933 0 700 -215.29963 -215.29963 -10.59937 -27.217149 13.189994 -17.770955 -215.29963 0 800 -215.30195 -215.30195 -17.34662 -54.094899 -27.027775 29.082815 -215.30195 0 900 -215.30711 -215.30711 -68.31777 -68.530855 -89.254524 -47.16793 -215.30711 0 1000 -215.31108 -215.31108 11.755577 22.326297 43.55698 -30.616546 -215.31108 0 1100 -215.31305 -215.31305 -12.251974 12.804377 -21.351483 -28.208815 -215.31305 0 1200 -215.31509 -215.31509 22.748009 -24.254736 52.959634 39.539129 -215.31509 0 1300 -215.31633 -215.31633 -5.5240356 4.5972297 -17.298214 -3.8711227 -215.31633 0 1400 -215.31664 -215.31664 0.23595436 -4.332762 -0.8159084 5.8565334 -215.31664 0 1500 -215.31688 -215.31688 -1.4608664 -1.3486538 -0.39285149 -2.6410938 -215.31688 0 1600 -215.3169 -215.3169 0.15645206 1.2891587 3.9241432 -4.7439458 -215.3169 0 1700 -215.31695 -215.31695 -0.33369244 0.12679558 -1.2374983 0.10962539 -215.31695 0 1800 -215.31696 -215.31696 1.1129243 0.13893289 2.5976782 0.60216187 -215.31696 0 1900 -215.31697 -215.31697 -0.6757514 -0.66011457 -1.7144851 0.34734549 -215.31697 0 2000 -215.31698 -215.31698 -0.036320428 -0.32689272 -0.30919271 0.52712414 -215.31698 0 2100 -215.31698 -215.31698 0.40082697 0.86118525 0.31503097 0.026264688 -215.31698 0 2200 -215.31699 -215.31699 0.22500314 -0.18966936 -0.36583017 1.230509 -215.31699 0 2300 -215.31699 -215.31699 -0.037106996 0.048431971 -0.11872228 -0.041030681 -215.31699 0 2400 -215.31699 -215.31699 -0.13330881 -0.31810177 -0.43005223 0.34822758 -215.31699 0 2500 -215.31699 -215.31699 0.060976622 -0.0028958608 0.008030622 0.17779511 -215.31699 0 2600 -215.31699 -215.31699 -0.1213301 -0.20481513 0.058788233 -0.21796339 -215.31699 0 2700 -215.31699 -215.31699 -0.036514649 0.045362227 -0.03828694 -0.11661923 -215.31699 0 2800 -215.31699 -215.31699 -0.015139384 0.04252082 -0.024501244 -0.063437728 -215.31699 0 2900 -215.31699 -215.31699 0.001636662 0.031078321 -0.054668509 0.028500174 -215.31699 0 3000 -215.31699 -215.31699 -0.0022311249 0.015184254 -0.0068501777 -0.015027451 -215.31699 0 3100 -215.31699 -215.31699 0.00040371082 1.3711019e-05 0.00084730976 0.00035011167 -215.31699 0 3200 -215.31699 -215.31699 4.0196214e-05 5.6184972e-05 2.5650416e-05 3.8753254e-05 -215.31699 0 3298 -215.31699 -215.31699 -0.00015937701 -0.0002938675 -5.0545516e-05 -0.00013371801 -215.31699 0 Loop time of 149.514 on 1 procs for 3298 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.644278037 -215.316990371 -215.316990371 Force two-norm initial, final = 5.42087 1.22293e-06 Force max component initial, final = 4.93244 9.17171e-07 Final line search alpha, max atom move = 1 9.17171e-07 Iterations, force evaluations = 3298 6594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.39 | 124.39 | 124.39 | 0.0 | 83.20 Neigh | 16.486 | 16.486 | 16.486 | 0.0 | 11.03 Comm | 3.3868 | 3.3868 | 3.3868 | 0.0 | 2.27 Output | 0.0018272 | 0.0018272 | 0.0018272 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.246 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73282 ave 73282 max 73282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73282 Ave neighs/atom = 631.741 Neighbor list builds = 1428 Dangerous builds = 952 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3298 -214.63376 -214.63376 283.00548 408.99996 -1144.1808 1584.1973 -214.63376 0 3300 -214.66074 -214.66074 266.1328 232.928 451.9175 113.55291 -214.66074 0 3400 -215.18815 -215.18815 -11.331373 40.531977 -119.06502 44.538922 -215.18815 0 3500 -215.23221 -215.23221 -17.241895 68.72687 -33.764623 -86.687931 -215.23221 0 3600 -215.29103 -215.29103 -8.1825149 -0.053657718 -80.340784 55.846897 -215.29103 0 3700 -215.30652 -215.30652 -4.9278179 -5.8166927 -19.250848 10.284087 -215.30652 0 3800 -215.30819 -215.30819 4.7827091 11.170726 -3.6521764 6.8295777 -215.30819 0 3900 -215.30866 -215.30866 -7.0681122 2.298177 -4.9066588 -18.595855 -215.30866 0 4000 -215.30919 -215.30919 2.2672332 5.0483048 -1.0324576 2.7858523 -215.30919 0 4100 -215.30937 -215.30937 -1.7332977 -3.5774372 -0.69821374 -0.92424225 -215.30937 0 4200 -215.30952 -215.30952 -4.8850643 -3.9998775 -4.9768572 -5.6784583 -215.30952 0 4300 -215.30969 -215.30969 0.34950936 -4.3385655 3.6880132 1.6990804 -215.30969 0 4400 -215.30975 -215.30975 -0.54141746 -1.8315888 1.5224653 -1.3151288 -215.30975 0 4500 -215.30977 -215.30977 0.83669394 0.33890915 0.82308241 1.3480903 -215.30977 0 4600 -215.30978 -215.30978 0.32360688 0.11397766 0.37352972 0.48331326 -215.30978 0 4700 -215.30979 -215.30979 -0.81925738 0.38576438 -1.8638682 -0.97966832 -215.30979 0 4800 -215.30982 -215.30982 -0.30570581 -0.05054331 1.1827628 -2.049337 -215.30982 0 4900 -215.30982 -215.30982 1.2235886 0.47765511 2.6796814 0.51342934 -215.30982 0 5000 -215.30983 -215.30983 -0.35429358 -0.79439023 0.21597886 -0.48446937 -215.30983 0 5100 -215.30983 -215.30983 -0.38940724 -0.064374854 -0.66805053 -0.43579634 -215.30983 0 5200 -215.30983 -215.30983 -0.071491474 0.14127505 -0.049003061 -0.30674641 -215.30983 0 5300 -215.30983 -215.30983 -0.057802698 -0.29792319 0.019067856 0.10544724 -215.30983 0 5400 -215.30983 -215.30983 0.048612097 0.061815489 0.064324422 0.01969638 -215.30983 0 5500 -215.30983 -215.30983 0.00047568915 -0.0005823755 0.00059976835 0.0014096746 -215.30983 0 5600 -215.30983 -215.30983 0.0047834827 0.0074961724 0.005174781 0.0016794947 -215.30983 0 5700 -215.30983 -215.30983 0.0002275467 0.00053601751 0.00032375032 -0.00017712773 -215.30983 0 5800 -215.30983 -215.30983 -9.22479e-05 -0.000854502 0.0020226324 -0.0014448741 -215.30983 0 5900 -215.30983 -215.30983 -0.00015200958 -0.000132699 -0.0001426091 -0.00018072063 -215.30983 0 5931 -215.30983 -215.30983 1.8138117e-06 8.4881873e-07 2.7061132e-06 1.8865033e-06 -215.30983 0 Loop time of 115.478 on 1 procs for 2633 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.633760452 -215.30983187 -215.30983187 Force two-norm initial, final = 6.39062 2.08464e-07 Force max component initial, final = 4.92849 4.55711e-08 Final line search alpha, max atom move = 1 4.55711e-08 Iterations, force evaluations = 2633 5266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.871 | 99.871 | 99.871 | 0.0 | 86.48 Neigh | 9.1902 | 9.1902 | 9.1902 | 0.0 | 7.96 Comm | 2.2869 | 2.2869 | 2.2869 | 0.0 | 1.98 Output | 0.017867 | 0.017867 | 0.017867 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.113 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 778 Dangerous builds = 495 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5931 -215.30983 -215.30983 1.8138438e-06 8.4892321e-07 2.7060701e-06 1.886538e-06 -215.30983 0 6000 -215.30983 -215.30983 1.2605255e-05 1.0942035e-05 1.0569559e-05 1.6304172e-05 -215.30983 0 6100 -215.30983 -215.30983 -1.1845168e-09 4.2514821e-09 -2.1317041e-09 -5.6733283e-09 -215.30983 0 6144 -215.30983 -215.30983 -3.0049296e-09 -6.6885163e-09 -6.8792528e-09 4.5529803e-09 -215.30983 0 Loop time of 8.55978 on 1 procs for 213 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.30983187 -215.30983187 -215.30983187 Force two-norm initial, final = 1.8446e-07 3.3088e-11 Force max component initial, final = 4.55711e-08 2.1402e-11 Final line search alpha, max atom move = 1 2.1402e-11 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8961 | 7.8961 | 7.8961 | 0.0 | 92.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14166 | 0.14166 | 0.14166 | 0.0 | 1.65 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.020957 | 0.020957 | 0.020957 | 0.0 | 0.24 Other | | 0.5009 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6144 -215.30345 -215.30345 2.8998911 -90.543044 84.787571 14.455146 -215.30345 0 6200 -215.30358 -215.30358 -0.13291347 -0.20619917 0.019444323 -0.21198556 -215.30358 0 6300 -215.30358 -215.30358 -0.23260588 -0.5411574 0.1724754 -0.32913564 -215.30358 0 6400 -215.30359 -215.30359 -0.12963217 -0.077141404 -0.14348386 -0.16827124 -215.30359 0 6500 -215.30359 -215.30359 -0.01542153 0.18907979 -0.15178982 -0.08355456 -215.30359 0 6600 -215.30359 -215.30359 -0.0016925151 -0.00082703028 -0.0017068435 -0.0025436716 -215.30359 0 6667 -215.30359 -215.30359 -0.0026829195 -0.0048229659 0.002232965 -0.0054587575 -215.30359 0 Loop time of 21.2112 on 1 procs for 523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.303453957 -215.303585475 -215.303585475 Force two-norm initial, final = 0.388684 2.38362e-05 Force max component initial, final = 0.281688 1.69823e-05 Final line search alpha, max atom move = 1 1.69823e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.158 | 20.158 | 20.158 | 0.0 | 95.04 Neigh | 0.22327 | 0.22327 | 0.22327 | 0.0 | 1.05 Comm | 0.19902 | 0.19902 | 0.19902 | 0.0 | 0.94 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.00 Modify | 0.0014131 | 0.0014131 | 0.0014131 | 0.0 | 0.01 Other | | 0.629 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74466 ave 74466 max 74466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74466 Ave neighs/atom = 641.948 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 : 6667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6667 -215.28718 -215.28718 6.6956955 -96.886589 80.698125 36.27555 -215.28718 0 6700 -215.2874 -215.2874 1.5839303 1.8049031 1.9529009 0.99398703 -215.2874 0 6800 -215.28741 -215.28741 0.12340383 0.28122293 -0.21085932 0.29984789 -215.28741 0 6900 -215.28741 -215.28741 -0.0091988711 -0.0066509514 0.056700989 -0.077646651 -215.28741 0 7000 -215.28741 -215.28741 -0.012283604 -0.0074895986 -0.014392233 -0.014968979 -215.28741 0 7100 -215.28741 -215.28741 -8.3882924e-08 4.0515235e-06 -6.3938366e-06 2.0906644e-06 -215.28741 0 7182 -215.28741 -215.28741 9.6282374e-07 7.4884542e-07 1.1709252e-06 9.6870061e-07 -215.28741 0 Loop time of 21.2212 on 1 procs for 515 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.287179903 -215.287410909 -215.287410909 Force two-norm initial, final = 0.408992 5.31175e-09 Force max component initial, final = 0.301429 3.64176e-09 Final line search alpha, max atom move = 1 3.64176e-09 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.562 | 19.562 | 19.562 | 0.0 | 92.18 Neigh | 0.49961 | 0.49961 | 0.49961 | 0.0 | 2.35 Comm | 0.29897 | 0.29897 | 0.29897 | 0.0 | 1.41 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0013714 | 0.0013714 | 0.0013714 | 0.0 | 0.01 Other | | 0.8592 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 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 : 7182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7182 -215.26505 -215.26505 9.7408424 -95.238788 73.359159 51.102156 -215.26505 0 7200 -215.26533 -215.26533 -1.8016736 -3.7682526 -1.2162989 -0.42046931 -215.26533 0 7300 -215.26537 -215.26537 -0.74767973 -2.6678625 -1.066592 1.4914154 -215.26537 0 7400 -215.26537 -215.26537 0.16430247 -0.23471249 -0.44870707 1.176327 -215.26537 0 7500 -215.26537 -215.26537 0.22901242 0.18176083 0.49694163 0.0083347907 -215.26537 0 7600 -215.26537 -215.26537 0.044001658 0.0076820283 0.075759656 0.04856329 -215.26537 0 7700 -215.26537 -215.26537 0.012872942 -0.020104354 0.05088256 0.0078406189 -215.26537 0 7800 -215.26537 -215.26537 0.0040638461 0.02053879 0.0068940311 -0.015241282 -215.26537 0 7900 -215.26537 -215.26537 5.1852376e-06 0.00030233013 0.00010884656 -0.00039562098 -215.26537 0 8000 -215.26537 -215.26537 5.475783e-06 2.18513e-05 -1.2218021e-05 6.7940705e-06 -215.26537 0 8051 -215.26537 -215.26537 -1.3209603e-08 -8.5728958e-08 -2.5516378e-08 7.1616526e-08 -215.26537 0 Loop time of 36.5119 on 1 procs for 869 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 = -215.26505073 -215.265372826 -215.265372826 Force two-norm initial, final = 0.407871 1.79032e-09 Force max component initial, final = 0.296314 4.18327e-10 Final line search alpha, max atom move = 0.5 2.09163e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.98 | 32.98 | 32.98 | 0.0 | 90.33 Neigh | 1.5347 | 1.5347 | 1.5347 | 0.0 | 4.20 Comm | 0.63011 | 0.63011 | 0.63011 | 0.0 | 1.73 Output | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.00 Modify | 0.02267 | 0.02267 | 0.02267 | 0.0 | 0.06 Other | | 1.344 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 Neighbor list builds = 123 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8051 -215.24101 -215.24101 10.35472 -87.685404 63.681728 55.067834 -215.24101 0 8100 -215.24134 -215.24134 -0.1035681 -0.11743578 -0.4005986 0.20733007 -215.24134 0 8200 -215.24135 -215.24135 -0.070021495 -0.091009066 -0.095427828 -0.02362759 -215.24135 0 8300 -215.24135 -215.24135 -0.019469072 0.03039901 -0.076142294 -0.012663931 -215.24135 0 8400 -215.24135 -215.24135 -0.0024274608 -0.0026232675 -0.0030123022 -0.0016468126 -215.24135 0 8452 -215.24135 -215.24135 0.003304985 0.0087066657 0.0072319384 -0.0060236492 -215.24135 0 Loop time of 16.5797 on 1 procs for 401 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.241014734 -215.241354454 -215.241354454 Force two-norm initial, final = 0.380073 4.03095e-05 Force max component initial, final = 0.272829 2.71019e-05 Final line search alpha, max atom move = 1 2.71019e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.2 | 15.2 | 15.2 | 0.0 | 91.68 Neigh | 0.34139 | 0.34139 | 0.34139 | 0.0 | 2.06 Comm | 0.34306 | 0.34306 | 0.34306 | 0.0 | 2.07 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.021453 | 0.021453 | 0.021453 | 0.0 | 0.13 Other | | 0.6731 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73906 ave 73906 max 73906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73906 Ave neighs/atom = 637.121 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 : 8452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8452 -215.21846 -215.21846 9.7187057 -73.693545 51.316261 51.533402 -215.21846 0 8500 -215.21874 -215.21874 -2.6800566 -1.0041473 -1.0377765 -5.9982461 -215.21874 0 8600 -215.21875 -215.21875 0.25792351 0.4988334 0.36609962 -0.09116248 -215.21875 0 8700 -215.21875 -215.21875 0.24919098 -0.058564313 0.113498 0.69263925 -215.21875 0 8800 -215.21875 -215.21875 0.016323335 0.017330075 0.034071848 -0.0024319189 -215.21875 0 8900 -215.21875 -215.21875 -0.012268481 -0.020392612 -0.033053219 0.016640389 -215.21875 0 8977 -215.21875 -215.21875 0.00044607596 -0.00015926417 0.00058203229 0.00091545977 -215.21875 0 Loop time of 21.6676 on 1 procs for 525 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.218464312 -215.218746534 -215.218746534 Force two-norm initial, final = 0.324087 4.01602e-06 Force max component initial, final = 0.229308 2.84833e-06 Final line search alpha, max atom move = 1 2.84833e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.823 | 19.823 | 19.823 | 0.0 | 91.49 Neigh | 0.53257 | 0.53257 | 0.53257 | 0.0 | 2.46 Comm | 0.29626 | 0.29626 | 0.29626 | 0.0 | 1.37 Output | 0.020684 | 0.020684 | 0.020684 | 0.0 | 0.10 Modify | 0.00142 | 0.00142 | 0.00142 | 0.0 | 0.01 Other | | 0.9938 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74090 ave 74090 max 74090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74090 Ave neighs/atom = 638.707 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 : 8977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8977 -215.20009 -215.20009 8.3795505 -56.19232 38.378715 42.952256 -215.20009 0 9000 -215.20025 -215.20025 -3.4056889 -4.496873 -0.66750487 -5.0526889 -215.20025 0 9100 -215.20027 -215.20027 -0.59198062 -0.91323302 -0.63473019 -0.22797867 -215.20027 0 9200 -215.20027 -215.20027 -0.26451401 -0.21132147 0.12212829 -0.70434885 -215.20027 0 9300 -215.20027 -215.20027 -0.1973139 -0.21697608 -0.29249369 -0.082471933 -215.20027 0 9400 -215.20027 -215.20027 -0.0056137521 0.0039057981 -0.021039279 0.00029222449 -215.20027 0 9487 -215.20027 -215.20027 0.010315373 0.0051732559 0.013568629 0.012204235 -215.20027 0 Loop time of 20.9022 on 1 procs for 510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.200088173 -215.200273152 -215.200273152 Force two-norm initial, final = 0.252066 7.84633e-05 Force max component initial, final = 0.174861 4.2219e-05 Final line search alpha, max atom move = 1 4.2219e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.317 | 19.317 | 19.317 | 0.0 | 92.42 Neigh | 0.37082 | 0.37082 | 0.37082 | 0.0 | 1.77 Comm | 0.32556 | 0.32556 | 0.32556 | 0.0 | 1.56 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.021701 | 0.021701 | 0.021701 | 0.0 | 0.10 Other | | 0.8668 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74090 ave 74090 max 74090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74090 Ave neighs/atom = 638.707 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 : 9487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9487 -215.18782 -215.18782 5.2728907 -36.463566 24.258695 28.023543 -215.18782 0 9500 -215.18789 -215.18789 1.3155422 2.399299 -0.60873127 2.1560587 -215.18789 0 9600 -215.1879 -215.1879 0.25464797 0.72614391 -0.78482328 0.82262328 -215.1879 0 9700 -215.1879 -215.1879 0.010360533 0.014580701 0.012003877 0.0044970219 -215.1879 0 9800 -215.1879 -215.1879 -0.0025481628 -0.0025199686 -0.00084332634 -0.0042811935 -215.1879 0 9900 -215.1879 -215.1879 -3.0329433e-05 -9.1927527e-05 4.5305919e-05 -4.4366693e-05 -215.1879 0 9963 -215.1879 -215.1879 4.2347611e-06 0.00018978032 -0.00017791812 8.4209115e-07 -215.1879 0 Loop time of 19.4749 on 1 procs for 476 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.187818859 -215.187901303 -215.187901303 Force two-norm initial, final = 0.162971 9.37532e-07 Force max component initial, final = 0.113474 5.90697e-07 Final line search alpha, max atom move = 1 5.90697e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.126 | 18.126 | 18.126 | 0.0 | 93.07 Neigh | 0.23662 | 0.23662 | 0.23662 | 0.0 | 1.21 Comm | 0.31281 | 0.31281 | 0.31281 | 0.0 | 1.61 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0012496 | 0.0012496 | 0.0012496 | 0.0 | 0.01 Other | | 0.7984 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74090 ave 74090 max 74090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74090 Ave neighs/atom = 638.707 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 : 9963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9963 -215.18281 -215.18281 1.8758131 -15.152922 9.4706538 11.309708 -215.18281 0 10000 -215.18282 -215.18282 -0.41247283 0.4235556 -0.12885259 -1.5321215 -215.18282 0 10100 -215.18282 -215.18282 0.15249792 0.53034643 -0.050757678 -0.022095003 -215.18282 0 10200 -215.18282 -215.18282 -0.01948547 0.0091558245 -0.14468615 0.077073912 -215.18282 0 10300 -215.18282 -215.18282 -0.054641293 -0.13326117 -0.045875457 0.015212753 -215.18282 0 10400 -215.18282 -215.18282 -0.0025961483 -0.0082446492 0.0049550203 -0.0044988159 -215.18282 0 10500 -215.18282 -215.18282 -0.00043773041 -0.00037373857 -0.00035231352 -0.00058713913 -215.18282 0 10600 -215.18282 -215.18282 -2.6283819e-05 4.5561416e-05 -9.2494996e-05 -3.1917878e-05 -215.18282 0 10700 -215.18282 -215.18282 1.3394354e-07 1.82305e-07 2.6373755e-07 -4.4211942e-08 -215.18282 0 10800 -215.18282 -215.18282 -4.1167875e-08 1.0782414e-08 -5.2724018e-08 -8.1562022e-08 -215.18282 0 10890 -215.18282 -215.18282 -4.871727e-10 -4.5966623e-09 -4.008845e-10 3.5360287e-09 -215.18282 0 Loop time of 37.4531 on 1 procs for 927 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182807667 -215.182823407 -215.182823407 Force two-norm initial, final = 0.0663672 1.90425e-11 Force max component initial, final = 0.0471573 1.43062e-11 Final line search alpha, max atom move = 1 1.43062e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.288 | 35.288 | 35.288 | 0.0 | 94.22 Neigh | 0.1511 | 0.1511 | 0.1511 | 0.0 | 0.40 Comm | 0.53612 | 0.53612 | 0.53612 | 0.0 | 1.43 Output | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.00 Modify | 0.0024741 | 0.0024741 | 0.0024741 | 0.0 | 0.01 Other | | 1.475 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73890 ave 73890 max 73890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73890 Ave neighs/atom = 636.983 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 : 10890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10890 -215.1855 -215.1855 -0.7476873 7.9684858 -5.1073078 -5.1042399 -215.1855 0 10900 -215.1855 -215.1855 -0.11940109 -0.22220316 -0.16823395 0.032233831 -215.1855 0 11000 -215.1855 -215.1855 -0.031262971 -0.016035047 -0.015577905 -0.062175961 -215.1855 0 11100 -215.1855 -215.1855 -0.040716199 -0.034177631 -0.050468316 -0.037502651 -215.1855 0 11200 -215.1855 -215.1855 -0.020210465 0.022172868 -0.032809623 -0.04999464 -215.1855 0 11300 -215.1855 -215.1855 0.022618186 0.1061901 -0.047072368 0.0087368279 -215.1855 0 11400 -215.1855 -215.1855 0.0094006254 0.016379238 0.0029324299 0.0088902082 -215.1855 0 11500 -215.1855 -215.1855 0.00010659909 0.00023582427 0.0007129255 -0.00062895251 -215.1855 0 11554 -215.1855 -215.1855 6.2823837e-05 0.0001630749 1.1059845e-05 1.4336769e-05 -215.1855 0 Loop time of 26.7557 on 1 procs for 664 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.185499246 -215.185504966 -215.185504966 Force two-norm initial, final = 0.0338804 1.66433e-06 Force max component initial, final = 0.024799 5.07492e-07 Final line search alpha, max atom move = 1 5.07492e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.048 | 25.048 | 25.048 | 0.0 | 93.62 Neigh | 0.10569 | 0.10569 | 0.10569 | 0.0 | 0.40 Comm | 0.34809 | 0.34809 | 0.34809 | 0.0 | 1.30 Output | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.00 Modify | 0.0017619 | 0.0017619 | 0.0017619 | 0.0 | 0.01 Other | | 1.252 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 11554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11554 -215.19565 -215.19565 -5.3281416 28.682528 -19.847785 -24.819167 -215.19565 0 11600 -215.1957 -215.1957 0.051852601 -0.14175126 0.31894096 -0.021631895 -215.1957 0 11700 -215.19571 -215.19571 -0.25389683 -0.013260104 -0.035898919 -0.71253147 -215.19571 0 11800 -215.19571 -215.19571 -0.0034974104 -0.0094307473 -0.0014355985 0.00037411459 -215.19571 0 11900 -215.19571 -215.19571 -0.00013753142 0.00064083369 0.0001166726 -0.0011701006 -215.19571 0 12000 -215.19571 -215.19571 2.1768561e-06 1.2231529e-05 3.1154398e-07 -6.012505e-06 -215.19571 0 12045 -215.19571 -215.19571 -1.1359324e-08 -3.6517325e-08 1.5125555e-07 -1.488162e-07 -215.19571 0 Loop time of 20.0145 on 1 procs for 491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.195650189 -215.195706749 -215.195706749 Force two-norm initial, final = 0.134177 1.54802e-09 Force max component initial, final = 0.0892633 4.70745e-10 Final line search alpha, max atom move = 1 4.70745e-10 Iterations, force evaluations = 491 981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.496 | 18.496 | 18.496 | 0.0 | 92.41 Neigh | 0.26078 | 0.26078 | 0.26078 | 0.0 | 1.30 Comm | 0.2567 | 0.2567 | 0.2567 | 0.0 | 1.28 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.00 Modify | 0.0013213 | 0.0013213 | 0.0013213 | 0.0 | 0.01 Other | | 0.9995 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74114 ave 74114 max 74114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74114 Ave neighs/atom = 638.914 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 : 12045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12045 -215.2123 -215.2123 -7.2867195 49.494537 -33.793485 -37.561211 -215.2123 0 12100 -215.21245 -215.21245 0.062605729 -0.080237078 0.13023063 0.13782364 -215.21245 0 12200 -215.21245 -215.21245 0.074596914 -0.40337842 0.23252586 0.3946433 -215.21245 0 12300 -215.21245 -215.21245 0.061973003 0.16765744 -0.017224862 0.035486434 -215.21245 0 12400 -215.21245 -215.21245 -0.208445 -0.1981876 -0.17186718 -0.25528022 -215.21245 0 12500 -215.21245 -215.21245 -0.0023851289 -0.006768644 0.003539532 -0.0039262746 -215.21245 0 12600 -215.21245 -215.21245 -0.00037259011 -0.00031892895 -0.0010546542 0.00025581285 -215.21245 0 12700 -215.21245 -215.21245 -2.8770786e-05 -4.27989e-05 -4.8268742e-05 4.755285e-06 -215.21245 0 12800 -215.21245 -215.21245 -5.7225078e-07 -1.0914915e-06 -2.1402253e-07 -4.1123827e-07 -215.21245 0 12900 -215.21245 -215.21245 -1.5964806e-08 -7.1691359e-10 -2.1166551e-08 -2.6010953e-08 -215.21245 0 13000 -215.21245 -215.21245 -1.4370853e-09 -2.5247956e-09 -2.5873677e-10 -1.5277236e-09 -215.21245 0 13002 -215.21245 -215.21245 -1.7524271e-10 6.7197398e-11 -1.2474248e-09 6.5449932e-10 -215.21245 0 Loop time of 39.0452 on 1 procs for 957 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.212304494 -215.212451265 -215.212451265 Force two-norm initial, final = 0.221597 5.50491e-12 Force max component initial, final = 0.154027 3.88235e-12 Final line search alpha, max atom move = 1 3.88235e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.306 | 36.306 | 36.306 | 0.0 | 92.99 Neigh | 0.38224 | 0.38224 | 0.38224 | 0.0 | 0.98 Comm | 0.72078 | 0.72078 | 0.72078 | 0.0 | 1.85 Output | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.00 Modify | 0.022949 | 0.022949 | 0.022949 | 0.0 | 0.06 Other | | 1.612 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74122 ave 74122 max 74122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74122 Ave neighs/atom = 638.983 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 : 13002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13002 -215.23374 -215.23374 -9.1114833 67.413686 -46.898447 -47.849689 -215.23374 0 13100 -215.23399 -215.23399 -0.49291098 -0.41412298 0.15564307 -1.220253 -215.23399 0 13200 -215.23399 -215.23399 -0.14516238 -0.16510608 0.095262895 -0.36564395 -215.23399 0 13300 -215.23399 -215.23399 -0.0061218857 0.023903263 -0.021914829 -0.020354091 -215.23399 0 13400 -215.23399 -215.23399 0.022581619 0.023911627 0.032204007 0.011629222 -215.23399 0 13500 -215.23399 -215.23399 0.027190271 0.024083996 0.010161006 0.047325811 -215.23399 0 13600 -215.23399 -215.23399 0.0074635334 0.00041297513 0.0036400623 0.018337563 -215.23399 0 13686 -215.23399 -215.23399 -0.0016164275 0.0016480462 0.00028044336 -0.0067777722 -215.23399 0 Loop time of 27.9466 on 1 procs for 684 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.233744908 -215.233992616 -215.233992616 Force two-norm initial, final = 0.297582 2.23154e-05 Force max component initial, final = 0.209782 2.10932e-05 Final line search alpha, max atom move = 1 2.10932e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.919 | 25.919 | 25.919 | 0.0 | 92.75 Neigh | 0.32182 | 0.32182 | 0.32182 | 0.0 | 1.15 Comm | 0.48647 | 0.48647 | 0.48647 | 0.0 | 1.74 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.02226 | 0.02226 | 0.02226 | 0.0 | 0.08 Other | | 1.197 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 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 : 13686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13686 -215.25753 -215.25753 -9.9558033 81.895537 -58.912187 -52.85076 -215.25753 0 13700 -215.25779 -215.25779 9.1956238 -0.42500974 24.242496 3.7693849 -215.25779 0 13800 -215.25785 -215.25785 0.040980137 0.073466953 0.010161865 0.039311594 -215.25785 0 13900 -215.25785 -215.25785 -0.013613484 -0.0079927123 -0.0035548842 -0.029292855 -215.25785 0 14000 -215.25785 -215.25785 -0.0014998004 -0.0014848017 -0.0014488947 -0.0015657049 -215.25785 0 14100 -215.25785 -215.25785 -2.371232e-05 -6.8024537e-06 -4.1423104e-05 -2.2911403e-05 -215.25785 0 14200 -215.25785 -215.25785 1.3232867e-10 -2.5717373e-08 1.1948286e-08 1.4166073e-08 -215.25785 0 14254 -215.25785 -215.25785 -2.2486565e-10 1.6068432e-11 6.477709e-10 -1.3384363e-09 -215.25785 0 Loop time of 23.4288 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 = -215.257530425 -215.257848913 -215.257848913 Force two-norm initial, final = 0.356233 9.93109e-12 Force max component initial, final = 0.254833 4.16518e-12 Final line search alpha, max atom move = 1 4.16518e-12 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.53 | 21.53 | 21.53 | 0.0 | 91.90 Neigh | 0.4565 | 0.4565 | 0.4565 | 0.0 | 1.95 Comm | 0.4306 | 0.4306 | 0.4306 | 0.0 | 1.84 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.0014968 | 0.0014968 | 0.0014968 | 0.0 | 0.01 Other | | 1.01 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74018 ave 74018 max 74018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74018 Ave neighs/atom = 638.086 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 : 14254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14254 -215.28048 -215.28048 -9.7026873 91.229697 -69.299091 -51.038669 -215.28048 0 14300 -215.28079 -215.28079 -1.3733026 1.531075 -5.5309789 -0.12000393 -215.28079 0 14400 -215.28081 -215.28081 0.10950896 -0.050569914 -0.34714455 0.72624135 -215.28081 0 14500 -215.28081 -215.28081 0.11489692 0.044861345 0.13991037 0.15991905 -215.28081 0 14600 -215.28081 -215.28081 0.040999402 -0.012231896 0.039473752 0.095756349 -215.28081 0 14700 -215.28081 -215.28081 -0.0016216432 0.00078284059 -0.0035894427 -0.0020583276 -215.28081 0 14800 -215.28081 -215.28081 7.1073126e-05 0.00016144213 0.00013213071 -8.0353457e-05 -215.28081 0 14900 -215.28081 -215.28081 -4.9612684e-07 -3.7932989e-06 2.3044614e-06 4.5698657e-10 -215.28081 0 14980 -215.28081 -215.28081 -3.6301678e-06 -5.3508013e-06 -1.4752299e-06 -4.0644722e-06 -215.28081 0 Loop time of 29.7174 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.280483539 -215.280808866 -215.280808866 Force two-norm initial, final = 0.3918 2.14797e-08 Force max component initial, final = 0.283861 1.66414e-08 Final line search alpha, max atom move = 1 1.66414e-08 Iterations, force evaluations = 726 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.381 | 27.381 | 27.381 | 0.0 | 92.14 Neigh | 0.50806 | 0.50806 | 0.50806 | 0.0 | 1.71 Comm | 0.56566 | 0.56566 | 0.56566 | 0.0 | 1.90 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.0020037 | 0.0020037 | 0.0020037 | 0.0 | 0.01 Other | | 1.261 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74162 ave 74162 max 74162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74162 Ave neighs/atom = 639.328 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 : 14980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14980 -215.29886 -215.29886 -7.4151875 95.453402 -77.469596 -40.229368 -215.29886 0 15000 -215.2991 -215.2991 -5.061173 -3.5896641 -6.3550671 -5.2387878 -215.2991 0 15100 -215.29911 -215.29911 -0.58348004 -1.9742061 1.7462518 -1.5224858 -215.29911 0 15200 -215.29911 -215.29911 0.07158197 0.10172413 0.012984858 0.10003692 -215.29911 0 15300 -215.29912 -215.29912 -0.023678225 -0.11281652 0.15746924 -0.1156874 -215.29912 0 15400 -215.29912 -215.29912 0.06752525 0.038536977 0.011949516 0.15208926 -215.29912 0 15500 -215.29912 -215.29912 0.0018690362 0.01210384 0.0096795155 -0.016176247 -215.29912 0 15518 -215.29912 -215.29912 0.005962021 0.011274334 0.0064306535 0.00018107534 -215.29912 0 Loop time of 22.1847 on 1 procs for 538 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.298858401 -215.299115158 -215.299115158 Force two-norm initial, final = 0.403416 6.66096e-05 Force max component initial, final = 0.296985 3.50614e-05 Final line search alpha, max atom move = 1 3.50614e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.438 | 20.438 | 20.438 | 0.0 | 92.13 Neigh | 0.38706 | 0.38706 | 0.38706 | 0.0 | 1.74 Comm | 0.37814 | 0.37814 | 0.37814 | 0.0 | 1.70 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.0014288 | 0.0014288 | 0.0014288 | 0.0 | 0.01 Other | | 0.9801 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74322 ave 74322 max 74322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74322 Ave neighs/atom = 640.707 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 : 15518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15518 -215.3086 -215.3086 -3.9395222 92.639648 -83.207068 -21.251146 -215.3086 0 15600 -215.30876 -215.30876 -0.28800151 -0.64549422 -0.3891563 0.170646 -215.30876 0 15700 -215.30876 -215.30876 0.42329243 0.31277895 0.47434514 0.48275321 -215.30876 0 15800 -215.30876 -215.30876 0.17973538 0.2766449 0.22510974 0.037451504 -215.30876 0 15900 -215.30876 -215.30876 -0.018611232 -0.0088316429 -0.024315252 -0.0226868 -215.30876 0 16000 -215.30876 -215.30876 -0.0030896378 -0.0092588872 0.0037202914 -0.0037303176 -215.30876 0 16100 -215.30876 -215.30876 -0.00026578713 -0.00059331162 -0.00039890552 0.00019485576 -215.30876 0 16200 -215.30876 -215.30876 -4.9780133e-05 -2.1988755e-05 -7.812238e-05 -4.9229263e-05 -215.30876 0 16300 -215.30876 -215.30876 -1.1128597e-06 -3.2256263e-06 3.1510893e-07 -4.280618e-07 -215.30876 0 16400 -215.30876 -215.30876 -3.5613704e-06 7.8491318e-07 -7.6986558e-06 -3.7703685e-06 -215.30876 0 16500 -215.30876 -215.30876 -1.7788781e-07 4.8948421e-07 9.9328064e-08 -1.1224757e-06 -215.30876 0 16600 -215.30876 -215.30876 3.5919734e-08 -3.4523906e-08 1.0865973e-07 3.3623375e-08 -215.30876 0 16700 -215.30876 -215.30876 -3.243329e-09 -1.5504984e-09 -1.6885437e-09 -6.4909447e-09 -215.30876 0 16753 -215.30876 -215.30876 -2.0469518e-09 -8.0371171e-10 -4.9942882e-09 -3.4285533e-10 -215.30876 0 Loop time of 49.8557 on 1 procs for 1235 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.308603259 -215.308758885 -215.308758885 Force two-norm initial, final = 0.393307 1.58658e-11 Force max component initial, final = 0.288217 1.55435e-11 Final line search alpha, max atom move = 1 1.55435e-11 Iterations, force evaluations = 1235 2469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.768 | 46.768 | 46.768 | 0.0 | 93.81 Neigh | 0.097693 | 0.097693 | 0.097693 | 0.0 | 0.20 Comm | 0.9524 | 0.9524 | 0.9524 | 0.0 | 1.91 Output | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.00 Modify | 0.0033057 | 0.0033057 | 0.0033057 | 0.0 | 0.01 Other | | 2.033 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 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 : 16753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16753 -215.30581 -215.30581 0.78030436 82.197865 -86.146249 6.2892972 -215.30581 0 16800 -215.30592 -215.30592 -0.2454905 -0.047855484 -0.32894015 -0.35967586 -215.30592 0 16900 -215.30592 -215.30592 -0.091350414 0.074985259 -0.02377138 -0.32526512 -215.30592 0 17000 -215.30592 -215.30592 0.026007622 0.066817453 -0.15027837 0.16148378 -215.30592 0 17100 -215.30592 -215.30592 0.1367168 -0.047924167 0.32831921 0.12975536 -215.30592 0 17200 -215.30592 -215.30592 0.011047658 -0.0095631259 0.035123662 0.0075824376 -215.30592 0 17300 -215.30592 -215.30592 0.023170311 0.017408532 0.024975977 0.027126423 -215.30592 0 17400 -215.30592 -215.30592 0.0016494672 -0.0007640317 0.0042110959 0.0015013373 -215.30592 0 17500 -215.30592 -215.30592 2.0178384e-05 -0.00010861292 -3.0423424e-05 0.0001995715 -215.30592 0 17600 -215.30592 -215.30592 1.3829874e-05 2.5512851e-05 -5.7039035e-06 2.1680675e-05 -215.30592 0 17700 -215.30592 -215.30592 1.5061985e-07 8.3794377e-07 2.0897994e-07 -5.9506415e-07 -215.30592 0 17800 -215.30592 -215.30592 6.1355854e-10 1.4273552e-07 6.5140287e-08 -2.0603513e-07 -215.30592 0 17870 -215.30592 -215.30592 3.0811652e-08 9.0348547e-08 -1.054797e-07 1.0756611e-07 -215.30592 0 Loop time of 45.0846 on 1 procs for 1117 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.305805728 -215.305916871 -215.305916871 Force two-norm initial, final = 0.371035 5.5393e-10 Force max component initial, final = 0.268009 3.34643e-10 Final line search alpha, max atom move = 1 3.34643e-10 Iterations, force evaluations = 1117 2233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.252 | 42.252 | 42.252 | 0.0 | 93.72 Neigh | 0.11389 | 0.11389 | 0.11389 | 0.0 | 0.25 Comm | 0.7014 | 0.7014 | 0.7014 | 0.0 | 1.56 Output | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.00 Modify | 0.019274 | 0.019274 | 0.019274 | 0.0 | 0.04 Other | | 1.997 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 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 : 17870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17870 -215.28739 -215.28739 8.0376918 67.157399 -85.059279 42.014955 -215.28739 0 17900 -215.28762 -215.28762 1.8118157 6.0050878 -0.74427946 0.17463887 -215.28762 0 18000 -215.28764 -215.28764 -2.0988152 -3.0547127 -2.535605 -0.706128 -215.28764 0 18100 -215.28764 -215.28764 -0.088166484 -0.054405529 -0.1691964 -0.040897529 -215.28764 0 18200 -215.28764 -215.28764 0.011250687 0.0041787835 0.011090479 0.018482797 -215.28764 0 18300 -215.28764 -215.28764 0.0055093219 0.011065973 0.011957325 -0.006495332 -215.28764 0 18400 -215.28764 -215.28764 1.0359686e-05 0.0002866631 4.2120868e-05 -0.00029770491 -215.28764 0 18500 -215.28764 -215.28764 2.6059994e-06 1.8079732e-06 1.7046826e-05 -1.1036801e-05 -215.28764 0 18600 -215.28764 -215.28764 -5.6554834e-08 1.3896386e-07 1.5932653e-07 -4.6795489e-07 -215.28764 0 18681 -215.28764 -215.28764 -9.705668e-10 1.4443923e-07 -8.1245315e-08 -6.6105613e-08 -215.28764 0 Loop time of 35.0946 on 1 procs for 811 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 = -215.287391637 -215.287640631 -215.287640631 Force two-norm initial, final = 0.362831 5.71188e-10 Force max component initial, final = 0.264628 4.49253e-10 Final line search alpha, max atom move = 1 4.49253e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.151 | 32.151 | 32.151 | 0.0 | 91.61 Neigh | 0.66848 | 0.66848 | 0.66848 | 0.0 | 1.90 Comm | 0.66799 | 0.66799 | 0.66799 | 0.0 | 1.90 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.00 Modify | 0.02271 | 0.02271 | 0.02271 | 0.0 | 0.06 Other | | 1.584 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18681 -215.25178 -215.25178 15.105996 45.313714 -81.359352 81.363627 -215.25178 0 18700 -215.25234 -215.25234 6.2164545 4.3578119 16.430884 -2.139332 -215.25234 0 18800 -215.25243 -215.25243 -1.408751 -3.511754 0.63335339 -1.3478523 -215.25243 0 18900 -215.25243 -215.25243 -0.33092037 -0.042859698 0.26175325 -1.2116547 -215.25243 0 19000 -215.25243 -215.25243 0.16179741 0.35138021 0.099178311 0.034833693 -215.25243 0 19100 -215.25244 -215.25244 -0.38015087 -0.5693284 -0.58254815 0.01142395 -215.25244 0 19200 -215.25244 -215.25244 0.026685636 0.03845444 0.032702764 0.0088997044 -215.25244 0 19300 -215.25244 -215.25244 0.018511743 0.022327473 0.063849781 -0.030642024 -215.25244 0 19400 -215.25244 -215.25244 0.043525729 0.06620243 0.0044698503 0.059904906 -215.25244 0 19500 -215.25244 -215.25244 -6.4750556e-06 -1.0832099e-05 9.1996957e-06 -1.7792763e-05 -215.25244 0 19584 -215.25244 -215.25244 -5.0984143e-06 -3.8234973e-06 -5.8878973e-06 -5.5838484e-06 -215.25244 0 Loop time of 40.264 on 1 procs for 903 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 = -215.251779983 -215.252435424 -215.252435424 Force two-norm initial, final = 0.388843 2.88958e-08 Force max component initial, final = 0.253143 1.83265e-08 Final line search alpha, max atom move = 1 1.83265e-08 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.765 | 36.765 | 36.765 | 0.0 | 91.31 Neigh | 1.4401 | 1.4401 | 1.4401 | 0.0 | 3.58 Comm | 0.69492 | 0.69492 | 0.69492 | 0.0 | 1.73 Output | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.00 Modify | 0.060194 | 0.060194 | 0.060194 | 0.0 | 0.15 Other | | 1.303 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 108 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19584 -215.19928 -215.19928 22.599485 20.915463 -74.917739 121.80073 -215.19928 0 19600 -215.20031 -215.20031 -16.234163 -9.0840519 -11.283912 -28.334527 -215.20031 0 19700 -215.20059 -215.20059 1.5783967 1.3737387 1.1838774 2.177574 -215.20059 0 19800 -215.20061 -215.20061 0.3599401 0.41230348 0.28009654 0.38742027 -215.20061 0 19900 -215.20061 -215.20061 0.12787796 0.17859324 0.11644805 0.088592601 -215.20061 0 20000 -215.20061 -215.20061 -0.0026707652 0.00056376271 -0.03124341 0.022667352 -215.20061 0 20100 -215.20061 -215.20061 3.6936287e-05 0.00053050999 -0.00028987334 -0.00012982779 -215.20061 0 20200 -215.20061 -215.20061 1.7622907e-05 3.9808716e-05 0.00017574198 -0.00016268198 -215.20061 0 20300 -215.20061 -215.20061 4.9842425e-05 -3.7714227e-06 4.8399897e-05 0.0001048988 -215.20061 0 20359 -215.20061 -215.20061 -1.967936e-07 -1.3515397e-07 4.7411147e-08 -5.0263798e-07 -215.20061 0 Loop time of 32.7117 on 1 procs for 775 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.199281935 -215.200610702 -215.200610702 Force two-norm initial, final = 0.457319 3.1997e-09 Force max component initial, final = 0.378987 1.56365e-09 Final line search alpha, max atom move = 0.5 7.81823e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.828 | 29.828 | 29.828 | 0.0 | 91.19 Neigh | 1.1185 | 1.1185 | 1.1185 | 0.0 | 3.42 Comm | 0.49849 | 0.49849 | 0.49849 | 0.0 | 1.52 Output | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.00 Modify | 0.022456 | 0.022456 | 0.022456 | 0.0 | 0.07 Other | | 1.243 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20359 -215.13213 -215.13213 29.347817 -4.4109746 -66.383587 158.83801 -215.13213 0 20400 -215.13411 -215.13411 -6.5916821 -6.2270251 -11.111287 -2.436734 -215.13411 0 20500 -215.13422 -215.13422 2.0583068 -2.43024 2.9695949 5.6355655 -215.13422 0 20600 -215.13426 -215.13426 1.159085 0.64154867 1.1874827 1.6482235 -215.13426 0 20700 -215.13427 -215.13427 0.73541106 1.3325314 0.66606918 0.20763264 -215.13427 0 20800 -215.13427 -215.13427 -0.52947812 0.017802731 -0.98741578 -0.6188213 -215.13427 0 20900 -215.13427 -215.13427 -0.26635923 -0.41352872 0.10182706 -0.48737602 -215.13427 0 21000 -215.13427 -215.13427 -0.060609931 -0.018728617 -0.13860312 -0.024498058 -215.13427 0 21100 -215.13427 -215.13427 0.0041677438 0.0018437812 0.0037229966 0.0069364535 -215.13427 0 21200 -215.13427 -215.13427 1.673078e-05 -0.00065281399 -0.00094638711 0.0016493934 -215.13427 0 21300 -215.13427 -215.13427 0.0017936049 0.0022836131 0.00044533812 0.0026518634 -215.13427 0 21349 -215.13427 -215.13427 -0.00054368462 -0.00063225738 0.00039787455 -0.001396671 -215.13427 0 Loop time of 43.2895 on 1 procs for 990 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.132126235 -215.134269376 -215.134269376 Force two-norm initial, final = 0.5466 6.08902e-06 Force max component initial, final = 0.494297 4.34527e-06 Final line search alpha, max atom move = 1 4.34527e-06 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.768 | 37.768 | 37.768 | 0.0 | 87.25 Neigh | 2.9789 | 2.9789 | 2.9789 | 0.0 | 6.88 Comm | 0.7377 | 0.7377 | 0.7377 | 0.0 | 1.70 Output | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.00 Modify | 0.0025959 | 0.0025959 | 0.0025959 | 0.0 | 0.01 Other | | 1.802 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 250 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21349 -215.05396 -215.05396 34.79125 -27.481461 -57.140651 188.99586 -215.05396 0 21400 -215.05674 -215.05674 -16.163578 -11.847279 -25.409976 -11.23348 -215.05674 0 21500 -215.05687 -215.05687 -1.0599096 -0.87228243 -0.4668957 -1.8405508 -215.05687 0 21600 -215.05688 -215.05688 0.11915564 0.10463245 0.20245442 0.050380041 -215.05688 0 21700 -215.05688 -215.05688 0.033462745 0.018362034 0.034667743 0.047358459 -215.05688 0 21800 -215.05688 -215.05688 0.0097162801 0.034859001 -0.011521903 0.0058117425 -215.05688 0 21900 -215.05688 -215.05688 -8.1960957e-05 -0.00010834653 -0.0001429229 5.3865618e-06 -215.05688 0 22000 -215.05688 -215.05688 4.4210137e-07 -5.9710149e-06 -3.7462172e-06 1.1043536e-05 -215.05688 0 22100 -215.05688 -215.05688 1.7357754e-07 1.6682187e-07 -5.5074104e-10 3.5446148e-07 -215.05688 0 22200 -215.05688 -215.05688 4.7589988e-09 -1.6461658e-09 1.7325777e-08 -1.4026147e-09 -215.05688 0 22292 -215.05688 -215.05688 -1.3786742e-09 -1.1361639e-10 3.4406916e-09 -7.463098e-09 -215.05688 0 Loop time of 41.2514 on 1 procs for 943 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 = -215.053962142 -215.056878498 -215.056878498 Force two-norm initial, final = 0.633298 2.61244e-11 Force max component initial, final = 0.588255 2.32226e-11 Final line search alpha, max atom move = 1 2.32226e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.524 | 37.524 | 37.524 | 0.0 | 90.96 Neigh | 1.3381 | 1.3381 | 1.3381 | 0.0 | 3.24 Comm | 0.82068 | 0.82068 | 0.82068 | 0.0 | 1.99 Output | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.00 Modify | 0.0025785 | 0.0025785 | 0.0025785 | 0.0 | 0.01 Other | | 1.565 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 110 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22292 -214.96914 -214.96914 38.355829 -47.272608 -48.064591 210.40469 -214.96914 0 22300 -214.97148 -214.97148 -67.992634 -88.728108 -110.40168 -4.8481178 -214.97148 0 22400 -214.97259 -214.97259 0.027041852 0.01269223 -0.14719481 0.21562814 -214.97259 0 22500 -214.9726 -214.9726 0.060354591 -0.04770145 0.17030907 0.058456151 -214.9726 0 22600 -214.9726 -214.9726 0.45003308 0.62679536 0.34885099 0.3744529 -214.9726 0 22700 -214.9726 -214.9726 -0.0083035455 -0.022712061 0.056612734 -0.05881131 -214.9726 0 22800 -214.9726 -214.9726 -0.0052858717 -0.029025047 -0.0145578 0.027725232 -214.9726 0 22900 -214.9726 -214.9726 0.02244841 0.050187337 0.042545551 -0.025387658 -214.9726 0 23000 -214.9726 -214.9726 0.00082695523 0.00036273694 0.0012814471 0.00083668162 -214.9726 0 23100 -214.9726 -214.9726 3.069968e-06 6.8038209e-06 -2.8660863e-06 5.2721695e-06 -214.9726 0 23200 -214.9726 -214.9726 3.3938031e-08 -5.2222899e-08 -4.875589e-09 1.5891258e-07 -214.9726 0 23291 -214.9726 -214.9726 5.861606e-10 1.8414629e-09 -4.5057214e-10 3.6759107e-10 -214.9726 0 Loop time of 43.5833 on 1 procs for 999 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 = -214.969143216 -214.972598623 -214.972598623 Force two-norm initial, final = 0.701807 6.41562e-12 Force max component initial, final = 0.65504 5.73566e-12 Final line search alpha, max atom move = 1 5.73566e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.091 | 40.091 | 40.091 | 0.0 | 91.99 Neigh | 0.80488 | 0.80488 | 0.80488 | 0.0 | 1.85 Comm | 0.88467 | 0.88467 | 0.88467 | 0.0 | 2.03 Output | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.00 Modify | 0.002774 | 0.002774 | 0.002774 | 0.0 | 0.01 Other | | 1.799 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 61 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23291 -214.88203 -214.88203 39.902266 -61.763099 -39.858394 221.32829 -214.88203 0 23300 -214.88484 -214.88484 1.5215095 6.4492583 13.905909 -15.790639 -214.88484 0 23400 -214.88568 -214.88568 0.34507254 -0.31598029 1.7721155 -0.42091761 -214.88568 0 23500 -214.8857 -214.8857 0.24478816 0.41417848 0.015611711 0.30457429 -214.8857 0 23600 -214.8857 -214.8857 0.058751353 0.10701854 0.06071993 0.0085155878 -214.8857 0 23700 -214.8857 -214.8857 -0.00018709692 0.0080808931 -0.0014221296 -0.0072200543 -214.8857 0 23800 -214.8857 -214.8857 8.778356e-07 -2.2470433e-05 3.8267716e-05 -1.3163776e-05 -214.8857 0 23900 -214.8857 -214.8857 -6.0906648e-08 7.3143974e-07 -6.4301774e-07 -2.7114195e-07 -214.8857 0 23917 -214.8857 -214.8857 9.0101904e-08 -1.0915687e-07 1.850191e-07 1.9444348e-07 -214.8857 0 Loop time of 28.3718 on 1 procs for 626 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 = -214.88202539 -214.885702478 -214.885702478 Force two-norm initial, final = 0.740515 1.04449e-09 Force max component initial, final = 0.689227 6.05343e-10 Final line search alpha, max atom move = 1 6.05343e-10 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.429 | 25.429 | 25.429 | 0.0 | 89.63 Neigh | 1.448 | 1.448 | 1.448 | 0.0 | 5.10 Comm | 0.48142 | 0.48142 | 0.48142 | 0.0 | 1.70 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.0017915 | 0.0017915 | 0.0017915 | 0.0 | 0.01 Other | | 1.011 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75058 ave 75058 max 75058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75058 Ave neighs/atom = 647.052 Neighbor list builds = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23917 -214.79653 -214.79653 39.719454 -70.402306 -31.406312 220.96698 -214.79653 0 24000 -214.80003 -214.80003 -0.52067614 0.14221517 -0.055838512 -1.6484051 -214.80003 0 24100 -214.80009 -214.80009 0.20324629 -0.23340843 0.54055407 0.30259323 -214.80009 0 24200 -214.80009 -214.80009 0.16378041 -0.1026906 0.36725386 0.22677796 -214.80009 0 24300 -214.80009 -214.80009 -0.35997218 -0.35672464 -0.46311295 -0.26007895 -214.80009 0 24400 -214.80009 -214.80009 0.0044491703 0.014705999 -0.040489982 0.039131494 -214.80009 0 24500 -214.80009 -214.80009 0.001109403 0.0032272346 -0.0041073796 0.004208354 -214.80009 0 24600 -214.80009 -214.80009 0.00016116538 6.5328073e-05 -0.00020958404 0.0006277521 -214.80009 0 24700 -214.80009 -214.80009 2.334169e-06 -6.2798204e-05 -7.7490892e-05 0.0001472916 -214.80009 0 24707 -214.80009 -214.80009 -5.7448769e-07 -5.1247573e-07 -5.8686684e-07 -6.2412051e-07 -214.80009 0 Loop time of 33.2146 on 1 procs for 790 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.796533012 -214.800093683 -214.800093683 Force two-norm initial, final = 0.742933 4.61333e-09 Force max component initial, final = 0.688294 1.94361e-09 Final line search alpha, max atom move = 1 1.94361e-09 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.02 | 30.02 | 30.02 | 0.0 | 90.38 Neigh | 1.2185 | 1.2185 | 1.2185 | 0.0 | 3.67 Comm | 0.69215 | 0.69215 | 0.69215 | 0.0 | 2.08 Output | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.00 Modify | 0.0020256 | 0.0020256 | 0.0020256 | 0.0 | 0.01 Other | | 1.281 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74970 ave 74970 max 74970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74970 Ave neighs/atom = 646.293 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24707 -214.71593 -214.71593 37.45373 -74.292607 -24.869716 211.52351 -214.71593 0 24800 -214.7191 -214.7191 -0.9953269 -1.9798734 -1.4022311 0.39612389 -214.7191 0 24900 -214.71912 -214.71912 0.13028859 -0.93581413 0.11082645 1.2158534 -214.71912 0 25000 -214.71912 -214.71912 0.041033439 0.23920177 -0.20901706 0.092915612 -214.71912 0 25100 -214.71912 -214.71912 0.013533292 0.016058091 0.018149923 0.0063918626 -214.71912 0 25200 -214.71912 -214.71912 0.0019356382 0.0026121245 0.008364037 -0.005169247 -214.71912 0 25300 -214.71912 -214.71912 0.00016873341 0.0003814357 -0.00035907637 0.00048384091 -214.71912 0 25400 -214.71912 -214.71912 0.00097721352 0.001097172 0.001658108 0.00017636052 -214.71912 0 25476 -214.71912 -214.71912 -1.7574131e-07 1.6997407e-05 2.336087e-07 -1.7758239e-05 -214.71912 0 Loop time of 31.8847 on 1 procs for 769 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -214.71593214 -214.719115874 -214.719115874 Force two-norm initial, final = 0.715859 1.72547e-07 Force max component initial, final = 0.659067 5.53195e-08 Final line search alpha, max atom move = 0.5 2.76598e-08 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.037 | 29.037 | 29.037 | 0.0 | 91.07 Neigh | 0.86739 | 0.86739 | 0.86739 | 0.0 | 2.72 Comm | 0.49899 | 0.49899 | 0.49899 | 0.0 | 1.56 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.022438 | 0.022438 | 0.022438 | 0.0 | 0.07 Other | | 1.458 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25476 -214.64282 -214.64282 34.238749 -72.697213 -19.407198 194.82066 -214.64282 0 25500 -214.64517 -214.64517 2.5584653 5.6490988 -4.2891601 6.3154571 -214.64517 0 25600 -214.64543 -214.64543 -1.8009363 -1.6753707 0.66402861 -4.3914667 -214.64543 0 25700 -214.64545 -214.64545 -1.2417155 -2.0976049 -1.1507103 -0.47683131 -214.64545 0 25800 -214.64545 -214.64545 -0.67558599 -1.0104684 -0.55928401 -0.45700555 -214.64545 0 25900 -214.64546 -214.64546 0.32965645 0.1122337 0.47591131 0.40082435 -214.64546 0 26000 -214.64546 -214.64546 0.00031318105 -3.5513291e-05 -0.00057347707 0.0015485335 -214.64546 0 26100 -214.64546 -214.64546 0.00019339614 -0.00062496119 0.00056123153 0.00064391808 -214.64546 0 26200 -214.64546 -214.64546 2.1408814e-05 2.1345162e-05 2.1459552e-05 2.1421729e-05 -214.64546 0 26244 -214.64546 -214.64546 1.1953573e-06 1.1605388e-06 1.2025453e-06 1.2229878e-06 -214.64546 0 Loop time of 33.1454 on 1 procs for 768 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 = -214.642823377 -214.645455895 -214.645455895 Force two-norm initial, final = 0.662601 1.89585e-08 Force max component initial, final = 0.607195 3.8503e-09 Final line search alpha, max atom move = 0.5 1.92515e-09 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.024 | 29.024 | 29.024 | 0.0 | 87.57 Neigh | 2.1645 | 2.1645 | 2.1645 | 0.0 | 6.53 Comm | 0.66845 | 0.66845 | 0.66845 | 0.0 | 2.02 Output | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.00 Modify | 0.0020812 | 0.0020812 | 0.0020812 | 0.0 | 0.01 Other | | 1.285 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74778 ave 74778 max 74778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74778 Ave neighs/atom = 644.638 Neighbor list builds = 180 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26244 -214.57916 -214.57916 29.816394 -66.69019 -14.723925 170.8633 -214.57916 0 26300 -214.58109 -214.58109 -0.46246444 0.36119722 -1.4811339 -0.26745669 -214.58109 0 26400 -214.58116 -214.58116 -1.0924166 -0.96606741 -0.70635256 -1.6048297 -214.58116 0 26500 -214.58116 -214.58116 0.028733849 0.79790926 -0.34416109 -0.36754662 -214.58116 0 26600 -214.58116 -214.58116 0.25795604 0.066680692 0.17713212 0.53005529 -214.58116 0 26700 -214.58116 -214.58116 0.015517522 -0.051684603 0.051687533 0.046549635 -214.58116 0 26800 -214.58116 -214.58116 0.0010976624 -0.0028520196 0.003115139 0.0030298678 -214.58116 0 26846 -214.58116 -214.58116 0.0001700224 -0.00038647601 0.00045114885 0.00044539438 -214.58116 0 Loop time of 25.0883 on 1 procs for 602 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.579161443 -214.581159764 -214.581159764 Force two-norm initial, final = 0.583757 2.32228e-06 Force max component initial, final = 0.532667 1.4067e-06 Final line search alpha, max atom move = 1 1.4067e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.806 | 22.806 | 22.806 | 0.0 | 90.90 Neigh | 0.73212 | 0.73212 | 0.73212 | 0.0 | 2.92 Comm | 0.50414 | 0.50414 | 0.50414 | 0.0 | 2.01 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0016167 | 0.0016167 | 0.0016167 | 0.0 | 0.01 Other | | 1.044 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 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 : 26846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26846 -214.5264 -214.5264 25.066649 -56.96608 -10.660724 142.82675 -214.5264 0 26900 -214.52773 -214.52773 0.086929249 -0.65523712 -1.6053806 2.5214055 -214.52773 0 27000 -214.52778 -214.52778 -0.39261221 -0.37462555 -0.15366808 -0.64954301 -214.52778 0 27100 -214.52778 -214.52778 -0.47079269 -0.55157237 -0.13040291 -0.73040279 -214.52778 0 27200 -214.52778 -214.52778 -0.014172455 0.00406455 0.015168916 -0.061750831 -214.52778 0 27300 -214.52778 -214.52778 -0.025860385 -0.076724502 -0.045520582 0.04466393 -214.52778 0 27400 -214.52778 -214.52778 0.021567763 0.012561983 0.035889673 0.016251632 -214.52778 0 27500 -214.52778 -214.52778 -0.0031361547 -0.00031077528 -0.0055772177 -0.0035204711 -214.52778 0 27571 -214.52778 -214.52778 5.8617813e-05 7.3076099e-05 7.7996903e-05 2.4780438e-05 -214.52778 0 Loop time of 29.8729 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -214.526399604 -214.527777915 -214.527777915 Force two-norm initial, final = 0.488949 9.13245e-07 Force max component initial, final = 0.445367 2.49446e-07 Final line search alpha, max atom move = 0.5 1.24723e-07 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.548 | 27.548 | 27.548 | 0.0 | 92.22 Neigh | 0.70433 | 0.70433 | 0.70433 | 0.0 | 2.36 Comm | 0.57295 | 0.57295 | 0.57295 | 0.0 | 1.92 Output | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.00 Modify | 0.04274 | 0.04274 | 0.04274 | 0.0 | 0.14 Other | | 1.005 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74658 ave 74658 max 74658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74658 Ave neighs/atom = 643.603 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 : 27571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27571 -214.48559 -214.48559 19.372435 -45.396732 -7.4507547 110.96479 -214.48559 0 27600 -214.48635 -214.48635 -4.6454526 -7.7541105 -10.631735 4.4494879 -214.48635 0 27700 -214.48641 -214.48641 0.048098696 -0.018610787 -0.040260916 0.20316779 -214.48641 0 27800 -214.48641 -214.48641 0.26307261 0.19477456 0.37307216 0.22137112 -214.48641 0 27900 -214.48641 -214.48641 -0.27171218 0.049587629 -0.02187717 -0.842847 -214.48641 0 28000 -214.48641 -214.48641 0.072738201 0.089198369 0.028895471 0.10012076 -214.48641 0 28100 -214.48641 -214.48641 0.0096623824 0.015864481 0.017729311 -0.0046066453 -214.48641 0 28200 -214.48641 -214.48641 0.013076813 0.0090707458 0.0098053082 0.020354385 -214.48641 0 28293 -214.48641 -214.48641 -0.0013589593 0.0021232559 -0.0056428993 -0.00055723442 -214.48641 0 Loop time of 29.8565 on 1 procs for 722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.485585532 -214.486414256 -214.486414256 Force two-norm initial, final = 0.381035 1.93414e-05 Force max component initial, final = 0.346084 1.76014e-05 Final line search alpha, max atom move = 1 1.76014e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.226 | 27.226 | 27.226 | 0.0 | 91.19 Neigh | 0.86024 | 0.86024 | 0.86024 | 0.0 | 2.88 Comm | 0.56214 | 0.56214 | 0.56214 | 0.0 | 1.88 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.0019348 | 0.0019348 | 0.0019348 | 0.0 | 0.01 Other | | 1.205 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74618 ave 74618 max 74618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74618 Ave neighs/atom = 643.259 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28293 -214.45741 -214.45741 13.039295 -31.876105 -5.2077735 76.201764 -214.45741 0 28300 -214.45767 -214.45767 -9.364892 -21.601112 -5.094953 -1.3986112 -214.45767 0 28400 -214.4578 -214.4578 0.089165902 0.33714645 0.38824164 -0.45789038 -214.4578 0 28500 -214.4578 -214.4578 0.052803011 -0.060576093 -0.31619 0.53517513 -214.4578 0 28600 -214.4578 -214.4578 0.12652272 0.20851498 0.40211302 -0.23105984 -214.4578 0 28700 -214.4578 -214.4578 0.2512233 0.39089649 0.25749814 0.10527527 -214.4578 0 28800 -214.4578 -214.4578 -0.0062780122 -0.006835284 -0.00061574243 -0.01138301 -214.4578 0 28900 -214.4578 -214.4578 -1.0120833e-05 -4.2770261e-05 -8.6149113e-06 2.1022673e-05 -214.4578 0 28950 -214.4578 -214.4578 0.00014146759 0.00024073492 -7.5334905e-05 0.00025900275 -214.4578 0 Loop time of 26.8301 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.457406198 -214.457803043 -214.457803043 Force two-norm initial, final = 0.262602 1.13001e-06 Force max component initial, final = 0.237701 8.07877e-07 Final line search alpha, max atom move = 1 8.07877e-07 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.942 | 24.942 | 24.942 | 0.0 | 92.96 Neigh | 0.44403 | 0.44403 | 0.44403 | 0.0 | 1.65 Comm | 0.37062 | 0.37062 | 0.37062 | 0.0 | 1.38 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.022173 | 0.022173 | 0.022173 | 0.0 | 0.08 Other | | 1.051 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74618 ave 74618 max 74618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74618 Ave neighs/atom = 643.259 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28950 -214.44231 -214.44231 7.4189912 -16.973225 -2.301301 41.531499 -214.44231 0 29000 -214.44242 -214.44242 -0.77814474 -0.58320818 -0.78946884 -0.96175719 -214.44242 0 29100 -214.44243 -214.44243 -0.74864434 -0.44500915 -0.54078624 -1.2601376 -214.44243 0 29200 -214.44243 -214.44243 -0.2069138 -0.16254852 -0.41398157 -0.044211318 -214.44243 0 29300 -214.44243 -214.44243 -0.34826679 -0.12605898 -0.31144427 -0.60729713 -214.44243 0 29400 -214.44243 -214.44243 -0.0020063983 -0.0015768066 -0.00055439825 -0.0038879901 -214.44243 0 29500 -214.44243 -214.44243 -0.001605229 -0.00058735812 -0.00079303087 -0.0034352979 -214.44243 0 29513 -214.44243 -214.44243 7.3848355e-05 0.00024463098 -0.00017310889 0.00015002297 -214.44243 0 Loop time of 22.7298 on 1 procs for 563 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.442310715 -214.442431077 -214.442431077 Force two-norm initial, final = 0.142597 1.45775e-06 Force max component initial, final = 0.129566 7.63258e-07 Final line search alpha, max atom move = 1 7.63258e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.217 | 21.217 | 21.217 | 0.0 | 93.34 Neigh | 0.18654 | 0.18654 | 0.18654 | 0.0 | 0.82 Comm | 0.41877 | 0.41877 | 0.41877 | 0.0 | 1.84 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.0015049 | 0.0015049 | 0.0015049 | 0.0 | 0.01 Other | | 0.9056 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74586 ave 74586 max 74586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74586 Ave neighs/atom = 642.983 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 : 29513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29513 -214.44052 -214.44052 0.87698516 -2.1966704 -0.26324183 5.0908677 -214.44052 0 29600 -214.44053 -214.44053 -0.37457691 -0.63336043 -0.067826563 -0.42254374 -214.44053 0 29700 -214.44053 -214.44053 0.18964401 -0.024043521 0.27125187 0.32172369 -214.44053 0 29800 -214.44053 -214.44053 -0.24701179 -0.23968154 -0.30127697 -0.20007687 -214.44053 0 29900 -214.44053 -214.44053 -0.047921792 -0.068176517 -0.044184862 -0.031403997 -214.44053 0 30000 -214.44053 -214.44053 0.0010603543 -0.0056807472 0.006451081 0.0024107292 -214.44053 0 30100 -214.44053 -214.44053 0.0020649213 -0.0019822814 0.0094465256 -0.0012694801 -214.44053 0 30200 -214.44053 -214.44053 -8.6178219e-05 -7.1662514e-05 -9.4890385e-05 -9.1981756e-05 -214.44053 0 30300 -214.44053 -214.44053 4.0279277e-08 3.1138376e-08 4.8496548e-08 4.1202907e-08 -214.44053 0 30400 -214.44053 -214.44053 6.4341309e-08 6.0419545e-08 2.9665792e-08 1.0293859e-07 -214.44053 0 30500 -214.44053 -214.44053 2.9002863e-09 -2.1262352e-09 8.8181612e-09 2.0089328e-09 -214.44053 0 30549 -214.44053 -214.44053 3.2370566e-10 1.3917879e-10 3.8062499e-10 4.5131319e-10 -214.44053 0 Loop time of 41.5098 on 1 procs for 1036 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.440521627 -214.440529944 -214.440529944 Force two-norm initial, final = 0.0186696 2.3705e-12 Force max component initial, final = 0.0158829 1.40804e-12 Final line search alpha, max atom move = 1 1.40804e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.229 | 39.229 | 39.229 | 0.0 | 94.51 Neigh | 0.052936 | 0.052936 | 0.052936 | 0.0 | 0.13 Comm | 0.64758 | 0.64758 | 0.64758 | 0.0 | 1.56 Output | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.00 Modify | 0.0026493 | 0.0026493 | 0.0026493 | 0.0 | 0.01 Other | | 1.577 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74582 ave 74582 max 74582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74582 Ave neighs/atom = 642.948 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 : 30549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30549 -214.45204 -214.45204 -5.9709626 12.110604 1.6937452 -31.717237 -214.45204 0 30600 -214.45211 -214.45211 0.87675818 1.7545085 -0.28075213 1.1565181 -214.45211 0 30700 -214.45211 -214.45211 0.090719068 -0.24257793 0.59776987 -0.083034737 -214.45211 0 30800 -214.45211 -214.45211 -0.26277781 -0.34713666 -0.11821243 -0.32298435 -214.45211 0 30900 -214.45211 -214.45211 0.06284638 0.012102113 0.10973179 0.066705238 -214.45211 0 31000 -214.45211 -214.45211 0.021393757 0.025733059 0.02839436 0.010053852 -214.45211 0 31100 -214.45211 -214.45211 0.00060177328 -0.0063904814 0.0075678248 0.00062797637 -214.45211 0 31137 -214.45211 -214.45211 -0.0073363969 -0.0019437817 -0.0069156446 -0.013149765 -214.45211 0 Loop time of 23.7919 on 1 procs for 588 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.452043249 -214.452114672 -214.452114672 Force two-norm initial, final = 0.107927 4.67941e-05 Force max component initial, final = 0.098955 4.10269e-05 Final line search alpha, max atom move = 1 4.10269e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.266 | 22.266 | 22.266 | 0.0 | 93.59 Neigh | 0.30113 | 0.30113 | 0.30113 | 0.0 | 1.27 Comm | 0.28314 | 0.28314 | 0.28314 | 0.0 | 1.19 Output | 0.020655 | 0.020655 | 0.020655 | 0.0 | 0.09 Modify | 0.021928 | 0.021928 | 0.021928 | 0.0 | 0.09 Other | | 0.8988 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74606 ave 74606 max 74606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74606 Ave neighs/atom = 643.155 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 : 31137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31137 -214.47675 -214.47675 -10.825589 27.555453 4.5137413 -64.545962 -214.47675 0 31200 -214.47704 -214.47704 0.056913271 0.86316913 0.29971506 -0.99214438 -214.47704 0 31300 -214.47705 -214.47705 0.26273873 0.51580365 0.21215378 0.060258769 -214.47705 0 31400 -214.47705 -214.47705 -0.023574163 -0.13022205 -0.015015698 0.074515258 -214.47705 0 31500 -214.47705 -214.47705 0.0080233339 0.032712197 0.028018031 -0.036660227 -214.47705 0 31600 -214.47705 -214.47705 -0.0088449435 -0.017772647 0.001310472 -0.010072656 -214.47705 0 31700 -214.47705 -214.47705 0.00018471653 0.00052230203 -7.1104669e-05 0.00010295222 -214.47705 0 31800 -214.47705 -214.47705 6.4008437e-05 0.00048918143 -0.0008671175 0.00056996139 -214.47705 0 31900 -214.47705 -214.47705 -2.9005881e-07 -3.6132144e-07 2.9437657e-07 -8.0323154e-07 -214.47705 0 31908 -214.47705 -214.47705 4.1091116e-09 -1.9851214e-08 5.2123391e-08 -1.9944842e-08 -214.47705 0 Loop time of 31.4288 on 1 procs for 771 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 = -214.476749885 -214.477046193 -214.477046193 Force two-norm initial, final = 0.223176 9.69918e-09 Force max component initial, final = 0.201368 2.83193e-09 Final line search alpha, max atom move = 0.5 1.41596e-09 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.133 | 29.133 | 29.133 | 0.0 | 92.69 Neigh | 0.4807 | 0.4807 | 0.4807 | 0.0 | 1.53 Comm | 0.57138 | 0.57138 | 0.57138 | 0.0 | 1.82 Output | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.00 Modify | 0.002001 | 0.002001 | 0.002001 | 0.0 | 0.01 Other | | 1.241 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74642 ave 74642 max 74642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74642 Ave neighs/atom = 643.466 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31908 -214.51422 -214.51422 -17.589797 39.57079 6.5516379 -98.891819 -214.51422 0 32000 -214.51489 -214.51489 -2.3514232 -2.9135985 -1.4889326 -2.6517384 -214.51489 0 32100 -214.51489 -214.51489 -0.0071809731 0.070346013 -0.025469447 -0.066419486 -214.51489 0 32200 -214.51489 -214.51489 0.052699141 -0.001767835 0.099315277 0.060549981 -214.51489 0 32300 -214.51489 -214.51489 0.00082969434 -1.7591812e-05 -0.00030567582 0.0028123507 -214.51489 0 32400 -214.51489 -214.51489 3.7192017e-05 -2.203387e-06 8.9111207e-05 2.4668233e-05 -214.51489 0 32500 -214.51489 -214.51489 7.340992e-06 1.1938488e-05 -4.0389162e-06 1.4123404e-05 -214.51489 0 32600 -214.51489 -214.51489 -1.1245753e-07 -2.4675503e-07 -2.8567061e-08 -6.20505e-08 -214.51489 0 32700 -214.51489 -214.51489 9.0036002e-08 1.9268417e-07 7.4068044e-08 3.3557905e-09 -214.51489 0 32800 -214.51489 -214.51489 1.4193509e-09 -3.4101631e-12 1.0968915e-09 3.1645714e-09 -214.51489 0 32900 -214.51489 -214.51489 7.9324707e-10 9.8243278e-09 -4.9421012e-09 -2.5024854e-09 -214.51489 0 32969 -214.51489 -214.51489 -2.2701465e-10 -1.2731019e-09 -1.8652554e-09 2.4573134e-09 -214.51489 0 Loop time of 43.0211 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.514216074 -214.51489438 -214.51489438 Force two-norm initial, final = 0.338503 1.62954e-11 Force max component initial, final = 0.30849 7.66608e-12 Final line search alpha, max atom move = 1 7.66608e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.752 | 39.752 | 39.752 | 0.0 | 92.40 Neigh | 0.59006 | 0.59006 | 0.59006 | 0.0 | 1.37 Comm | 0.77473 | 0.77473 | 0.77473 | 0.0 | 1.80 Output | 0.02088 | 0.02088 | 0.02088 | 0.0 | 0.05 Modify | 0.023197 | 0.023197 | 0.023197 | 0.0 | 0.05 Other | | 1.86 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74650 ave 74650 max 74650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74650 Ave neighs/atom = 643.534 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32969 -214.56382 -214.56382 -22.820016 51.156215 9.5580098 -129.17427 -214.56382 0 33000 -214.56487 -214.56487 -2.008922 4.2452215 -1.2125782 -9.0594094 -214.56487 0 33100 -214.565 -214.565 -1.4802177 -0.50815389 -1.8668867 -2.0656123 -214.565 0 33200 -214.565 -214.565 0.0072345856 0.17531788 -0.091734612 -0.061879509 -214.565 0 33300 -214.565 -214.565 0.00075379589 0.000309571 0.0096522742 -0.0077004575 -214.565 0 33347 -214.565 -214.565 -0.001159117 -0.0081821166 -0.01028444 0.014989205 -214.565 0 Loop time of 16.341 on 1 procs for 378 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.563824007 -214.565001097 -214.565001097 Force two-norm initial, final = 0.441742 6.27467e-05 Force max component initial, final = 0.402896 4.67564e-05 Final line search alpha, max atom move = 1 4.67564e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.064 | 14.064 | 14.064 | 0.0 | 86.07 Neigh | 1.1994 | 1.1994 | 1.1994 | 0.0 | 7.34 Comm | 0.37683 | 0.37683 | 0.37683 | 0.0 | 2.31 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.01 Other | | 0.6992 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74778 ave 74778 max 74778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74778 Ave neighs/atom = 644.638 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33347 -214.62463 -214.62463 -27.309497 60.612127 13.054453 -155.59507 -214.62463 0 33400 -214.62629 -214.62629 8.2454112 -1.8379927 28.135544 -1.5613174 -214.62629 0 33500 -214.62638 -214.62638 -0.049273447 -0.03311743 -0.099827533 -0.014875377 -214.62638 0 33600 -214.62638 -214.62638 0.037042405 0.046562555 0.021948436 0.042616225 -214.62638 0 33700 -214.62638 -214.62638 0.017483605 0.0075465356 0.16364502 -0.11874074 -214.62638 0 33800 -214.62638 -214.62638 0.0038954879 0.0068867149 0.0016960585 0.0031036904 -214.62638 0 33900 -214.62638 -214.62638 0.00037730035 0.00036735058 0.00033166052 0.00043288996 -214.62638 0 34000 -214.62638 -214.62638 5.4929859e-06 -1.0645587e-05 1.6090402e-05 1.1034142e-05 -214.62638 0 34100 -214.62638 -214.62638 -6.2479909e-07 -9.6521925e-08 -1.1282414e-06 -6.4963396e-07 -214.62638 0 34200 -214.62638 -214.62638 -2.0431286e-09 -3.4151242e-09 -1.1010687e-08 8.2964258e-09 -214.62638 0 34251 -214.62638 -214.62638 -2.2026911e-09 -2.932275e-09 -8.5448273e-09 4.869029e-09 -214.62638 0 Loop time of 37.9835 on 1 procs for 904 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 = -214.624629691 -214.626380152 -214.626380152 Force two-norm initial, final = 0.531345 3.21128e-11 Force max component initial, final = 0.48521 2.66419e-11 Final line search alpha, max atom move = 1 2.66419e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.161 | 35.161 | 35.161 | 0.0 | 92.57 Neigh | 0.80075 | 0.80075 | 0.80075 | 0.0 | 2.11 Comm | 0.51499 | 0.51499 | 0.51499 | 0.0 | 1.36 Output | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.00 Modify | 0.0024579 | 0.0024579 | 0.0024579 | 0.0 | 0.01 Other | | 1.504 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34251 -214.69527 -214.69527 -31.246106 67.258507 17.129002 -178.12583 -214.69527 0 34300 -214.6975 -214.6975 -4.0551385 -2.3799419 -14.304818 4.5193445 -214.6975 0 34400 -214.69762 -214.69762 -0.20566059 4.7165345 -2.8235532 -2.509963 -214.69762 0 34500 -214.69762 -214.69762 0.26089626 -0.056681354 0.3576953 0.48167483 -214.69762 0 34600 -214.69762 -214.69762 -0.080826745 -0.28709889 0.2115326 -0.16691395 -214.69762 0 34700 -214.69762 -214.69762 0.054994662 0.14818287 0.053256611 -0.036455499 -214.69762 0 34800 -214.69762 -214.69762 0.00030653071 0.002694744 -0.00021957386 -0.001555578 -214.69762 0 34804 -214.69762 -214.69762 0.00023561093 -0.001264284 0.00045337591 0.0015177409 -214.69762 0 Loop time of 25.0692 on 1 procs for 553 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 = -214.695273686 -214.697623691 -214.697623691 Force two-norm initial, final = 0.606488 1.09322e-05 Force max component initial, final = 0.555345 4.73268e-06 Final line search alpha, max atom move = 1 4.73268e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.2 | 22.2 | 22.2 | 0.0 | 88.55 Neigh | 1.3111 | 1.3111 | 1.3111 | 0.0 | 5.23 Comm | 0.51096 | 0.51096 | 0.51096 | 0.0 | 2.04 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.00 Modify | 0.02203 | 0.02203 | 0.02203 | 0.0 | 0.09 Other | | 1.025 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74930 ave 74930 max 74930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74930 Ave neighs/atom = 645.948 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34804 -214.77394 -214.77394 -34.377098 69.600939 21.840542 -194.57278 -214.77394 0 34900 -214.77678 -214.77678 -6.0200221 -11.053753 -2.2915923 -4.7147205 -214.77678 0 35000 -214.77683 -214.77683 0.36370809 0.60153472 0.80509032 -0.31550077 -214.77683 0 35100 -214.77683 -214.77683 0.13790183 0.44612925 0.51254604 -0.5449698 -214.77683 0 35200 -214.77683 -214.77683 -0.074259657 -0.050370851 0.019742668 -0.19215079 -214.77683 0 35300 -214.77683 -214.77683 -5.4123447e-05 0.00048944834 -0.00045840139 -0.00019341729 -214.77683 0 35400 -214.77683 -214.77683 -6.9065534e-05 -5.093905e-05 -5.0912417e-05 -0.00010534514 -214.77683 0 35419 -214.77683 -214.77683 2.6242372e-05 -0.00015361573 -0.00024888859 0.00048123145 -214.77683 0 Loop time of 27.3596 on 1 procs for 615 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 = -214.773942423 -214.776829597 -214.776829597 Force two-norm initial, final = 0.659399 1.76086e-06 Force max component initial, final = 0.606466 1.50026e-06 Final line search alpha, max atom move = 1 1.50026e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.708 | 24.708 | 24.708 | 0.0 | 90.31 Neigh | 1.2519 | 1.2519 | 1.2519 | 0.0 | 4.58 Comm | 0.54077 | 0.54077 | 0.54077 | 0.0 | 1.98 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.0017102 | 0.0017102 | 0.0017102 | 0.0 | 0.01 Other | | 0.8567 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74986 ave 74986 max 74986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74986 Ave neighs/atom = 646.431 Neighbor list builds = 93 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35419 -214.85819 -214.85819 -36.265749 67.625055 28.007357 -204.42966 -214.85819 0 35500 -214.86139 -214.86139 4.5438796 7.3328417 7.4821266 -1.1833295 -214.86139 0 35600 -214.86147 -214.86147 -1.8595239 -4.2110774 -0.31675812 -1.0507363 -214.86147 0 35700 -214.86148 -214.86148 0.24364874 -0.1995619 0.11922291 0.8112852 -214.86148 0 35800 -214.86148 -214.86148 -0.014857557 0.0016411365 -0.007830075 -0.038383733 -214.86148 0 35900 -214.86148 -214.86148 -0.0011727859 0.0061934408 -0.0012365585 -0.0084752398 -214.86148 0 36000 -214.86148 -214.86148 6.7757332e-05 0.00092518773 -2.0906569e-06 -0.00071982508 -214.86148 0 36033 -214.86148 -214.86148 0.0004408665 0.00078858289 0.00039853544 0.00013548115 -214.86148 0 Loop time of 27.837 on 1 procs for 614 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 = -214.858188077 -214.861476593 -214.861476593 Force two-norm initial, final = 0.68922 4.18981e-06 Force max component initial, final = 0.637014 2.45591e-06 Final line search alpha, max atom move = 1 2.45591e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.538 | 24.538 | 24.538 | 0.0 | 88.15 Neigh | 1.5733 | 1.5733 | 1.5733 | 0.0 | 5.65 Comm | 0.48809 | 0.48809 | 0.48809 | 0.0 | 1.75 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.00 Modify | 0.0025458 | 0.0025458 | 0.0025458 | 0.0 | 0.01 Other | | 1.235 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75034 ave 75034 max 75034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75034 Ave neighs/atom = 646.845 Neighbor list builds = 126 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36033 -214.94495 -214.94495 -37.383087 60.458259 34.451906 -207.05943 -214.94495 0 36100 -214.9483 -214.9483 1.0526686 1.3412095 -0.48886152 2.3056577 -214.9483 0 36200 -214.94842 -214.94842 2.0939844 1.8238404 5.0549099 -0.59679724 -214.94842 0 36300 -214.94842 -214.94842 0.12960817 -0.43742189 0.60881618 0.21743022 -214.94842 0 36400 -214.94842 -214.94842 0.0036020732 0.0045576325 0.0031724435 0.0030761435 -214.94842 0 36500 -214.94842 -214.94842 0.0044855997 -0.0055969432 -0.0062677796 0.025321522 -214.94842 0 36600 -214.94842 -214.94842 8.794086e-06 2.8189492e-05 -6.2195649e-05 6.0388415e-05 -214.94842 0 36650 -214.94842 -214.94842 7.6809175e-06 -4.7492998e-06 1.5526922e-05 1.226513e-05 -214.94842 0 Loop time of 28.5088 on 1 procs for 617 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 = -214.944953913 -214.948424692 -214.948424692 Force two-norm initial, final = 0.693522 9.60514e-08 Force max component initial, final = 0.645026 4.83554e-08 Final line search alpha, max atom move = 1 4.83554e-08 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.896 | 24.896 | 24.896 | 0.0 | 87.33 Neigh | 2.0182 | 2.0182 | 2.0182 | 0.0 | 7.08 Comm | 0.54654 | 0.54654 | 0.54654 | 0.0 | 1.92 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.0017445 | 0.0017445 | 0.0017445 | 0.0 | 0.01 Other | | 1.046 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74994 ave 74994 max 74994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74994 Ave neighs/atom = 646.5 Neighbor list builds = 158 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36650 -215.03053 -215.03053 -36.457708 48.669084 42.345938 -200.38815 -215.03053 0 36700 -215.03366 -215.03366 -13.278047 -22.126305 6.8785241 -24.586361 -215.03366 0 36800 -215.03388 -215.03388 1.5160573 2.1925513 1.4476219 0.90799874 -215.03388 0 36900 -215.03388 -215.03388 0.18263575 0.84496361 0.066259967 -0.36331632 -215.03388 0 37000 -215.03388 -215.03388 -0.88784512 -1.4551559 -1.1417047 -0.066674782 -215.03388 0 37100 -215.03389 -215.03389 0.012222328 0.024177671 -0.047513702 0.060003015 -215.03389 0 37200 -215.03389 -215.03389 0.013105463 0.12224367 0.071080027 -0.15400731 -215.03389 0 37300 -215.03389 -215.03389 -0.074089344 -0.15701581 -0.025753184 -0.03949904 -215.03389 0 37400 -215.03389 -215.03389 -9.3143721e-05 -0.00079257532 0.0011867273 -0.00067358311 -215.03389 0 37500 -215.03389 -215.03389 -1.436053e-05 4.9380826e-05 -4.8566663e-05 -4.3895752e-05 -215.03389 0 37600 -215.03389 -215.03389 -1.9252589e-07 -2.7151105e-07 -1.6644503e-07 -1.3962158e-07 -215.03389 0 37700 -215.03389 -215.03389 -9.8081205e-09 -2.8471468e-08 -2.5138597e-08 2.4185703e-08 -215.03389 0 37800 -215.03389 -215.03389 -2.5265412e-09 -1.3435101e-09 -4.183183e-11 -6.1942816e-09 -215.03389 0 37839 -215.03389 -215.03389 2.3413593e-12 -1.0011864e-09 -2.058506e-10 1.2140611e-09 -215.03389 0 Loop time of 52.3821 on 1 procs for 1189 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 = -215.030525365 -215.033885624 -215.033885624 Force two-norm initial, final = 0.668562 5.35465e-12 Force max component initial, final = 0.624068 3.78201e-12 Final line search alpha, max atom move = 1 3.78201e-12 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.714 | 47.714 | 47.714 | 0.0 | 91.09 Neigh | 1.6732 | 1.6732 | 1.6732 | 0.0 | 3.19 Comm | 0.75418 | 0.75418 | 0.75418 | 0.0 | 1.44 Output | 0.062645 | 0.062645 | 0.062645 | 0.0 | 0.12 Modify | 0.023659 | 0.023659 | 0.023659 | 0.0 | 0.05 Other | | 2.155 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74842 ave 74842 max 74842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74842 Ave neighs/atom = 645.19 Neighbor list builds = 134 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37839 -215.11073 -215.11073 -33.211839 32.366497 51.783214 -183.78523 -215.11073 0 37900 -215.11346 -215.11346 -8.0482205 -19.955845 5.2243686 -9.4131854 -215.11346 0 38000 -215.11365 -215.11365 1.0479596 1.3713752 0.82973681 0.94276693 -215.11365 0 38100 -215.11367 -215.11367 0.32481237 0.21600375 0.038285728 0.72014763 -215.11367 0 38200 -215.11367 -215.11367 0.041662056 0.077022461 0.051499282 -0.0035355765 -215.11367 0 38300 -215.11367 -215.11367 0.0018844672 -0.03710374 0.026965175 0.015791967 -215.11367 0 38400 -215.11367 -215.11367 -0.008666093 -0.006886188 -0.0082483893 -0.010863702 -215.11367 0 38500 -215.11367 -215.11367 -0.0044927847 -0.0010690366 -0.0070581768 -0.0053511409 -215.11367 0 38561 -215.11367 -215.11367 0.001621389 -0.00018367697 0.0024620135 0.0025858306 -215.11367 0 Loop time of 32.9894 on 1 procs for 722 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 = -215.110731495 -215.113669691 -215.113669691 Force two-norm initial, final = 0.615149 1.13617e-05 Force max component initial, final = 0.57221 8.0532e-06 Final line search alpha, max atom move = 1 8.0532e-06 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.213 | 29.213 | 29.213 | 0.0 | 88.55 Neigh | 2.0672 | 2.0672 | 2.0672 | 0.0 | 6.27 Comm | 0.54245 | 0.54245 | 0.54245 | 0.0 | 1.64 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0019951 | 0.0019951 | 0.0019951 | 0.0 | 0.01 Other | | 1.164 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 170 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38561 -215.18127 -215.18127 -28.971572 11.290978 60.878847 -159.08454 -215.18127 0 38600 -215.18333 -215.18333 9.3919426 8.2421292 9.7821636 10.151535 -215.18333 0 38700 -215.18352 -215.18352 0.91024634 0.22322011 -0.063489523 2.5710084 -215.18352 0 38800 -215.18354 -215.18354 0.070151028 0.40802365 -0.45775211 0.26018155 -215.18354 0 38900 -215.18354 -215.18354 0.079614125 0.060071597 0.1124408 0.066329983 -215.18354 0 39000 -215.18354 -215.18354 0.0051115676 0.0012423519 0.0016599727 0.012432378 -215.18354 0 39100 -215.18354 -215.18354 0.0011595541 0.00020331463 -0.00021546415 0.0034908119 -215.18354 0 39200 -215.18354 -215.18354 0.0011018651 0.0023052049 -0.0018369466 0.0028373372 -215.18354 0 39300 -215.18354 -215.18354 0.00078858044 -0.00013161047 -0.00012353593 0.0026208877 -215.18354 0 39400 -215.18354 -215.18354 4.3849257e-07 -1.3770077e-07 8.2726186e-07 6.2591663e-07 -215.18354 0 39500 -215.18354 -215.18354 -1.1450887e-09 -3.6337934e-08 -2.9262786e-08 6.2165453e-08 -215.18354 0 39600 -215.18354 -215.18354 -6.3168743e-09 -1.1845085e-08 -1.2741823e-08 5.6362854e-09 -215.18354 0 39613 -215.18354 -215.18354 2.8028272e-09 4.9860564e-09 5.7429193e-09 -2.3204942e-09 -215.18354 0 Loop time of 46.5394 on 1 procs for 1052 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 = -215.181274004 -215.183539268 -215.183539268 Force two-norm initial, final = 0.541952 2.51743e-11 Force max component initial, final = 0.495188 1.78695e-11 Final line search alpha, max atom move = 1 1.78695e-11 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.11 | 42.11 | 42.11 | 0.0 | 90.48 Neigh | 1.632 | 1.632 | 1.632 | 0.0 | 3.51 Comm | 0.98608 | 0.98608 | 0.98608 | 0.0 | 2.12 Output | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.00 Modify | 0.002913 | 0.002913 | 0.002913 | 0.0 | 0.01 Other | | 1.808 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 127 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39613 -215.23828 -215.23828 -23.740374 -11.904293 69.049888 -128.36672 -215.23828 0 39700 -215.23975 -215.23975 -1.3469599 -0.60691611 -0.95663232 -2.4773312 -215.23975 0 39800 -215.23978 -215.23978 -0.66749455 0.26532924 -0.94579537 -1.3220175 -215.23978 0 39900 -215.23978 -215.23978 0.093636309 -0.0034055475 0.64154713 -0.35723265 -215.23978 0 40000 -215.23978 -215.23978 -0.0024411305 0.0090836635 -0.021712415 0.0053053599 -215.23978 0 40100 -215.23978 -215.23978 0.00018678978 0.0035324868 -0.022672926 0.019700809 -215.23978 0 40200 -215.23978 -215.23978 0.00079710039 0.0011372717 0.00024989701 0.0010041325 -215.23978 0 40300 -215.23978 -215.23978 3.940467e-07 3.2619541e-06 4.139639e-07 -2.4937779e-06 -215.23978 0 40328 -215.23978 -215.23978 3.5586224e-08 -1.3704653e-05 1.2791832e-05 1.0195797e-06 -215.23978 0 Loop time of 31.4628 on 1 procs for 715 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 = -215.238278832 -215.239782685 -215.239782685 Force two-norm initial, final = 0.463181 6.26789e-08 Force max component initial, final = 0.399494 4.26452e-08 Final line search alpha, max atom move = 1 4.26452e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.555 | 28.555 | 28.555 | 0.0 | 90.76 Neigh | 0.8459 | 0.8459 | 0.8459 | 0.0 | 2.69 Comm | 0.5623 | 0.5623 | 0.5623 | 0.0 | 1.79 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.00 Modify | 0.0019917 | 0.0019917 | 0.0019917 | 0.0 | 0.01 Other | | 1.497 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75006 ave 75006 max 75006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75006 Ave neighs/atom = 646.603 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40328 -215.27904 -215.27904 -17.05548 -37.652128 76.792269 -90.306582 -215.27904 0 40400 -215.27981 -215.27981 1.3316115 7.9435595 -1.3243427 -2.6243824 -215.27981 0 40500 -215.27984 -215.27984 0.0031616328 0.020259811 -0.068870745 0.058095833 -215.27984 0 40600 -215.27984 -215.27984 0.33477967 0.33636379 0.11263882 0.55533641 -215.27984 0 40700 -215.27984 -215.27984 0.28843174 0.33485524 0.22160367 0.30883631 -215.27984 0 40800 -215.27984 -215.27984 -0.0063817276 -0.0076323006 -0.00031551373 -0.011197368 -215.27984 0 40808 -215.27984 -215.27984 0.00010761654 0.00093752811 0.00074431282 -0.0013589913 -215.27984 0 Loop time of 21.4998 on 1 procs for 480 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 = -215.279041264 -215.279843134 -215.279843134 Force two-norm initial, final = 0.391892 6.23962e-06 Force max component initial, final = 0.281003 4.22941e-06 Final line search alpha, max atom move = 1 4.22941e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.329 | 19.329 | 19.329 | 0.0 | 89.90 Neigh | 0.94364 | 0.94364 | 0.94364 | 0.0 | 4.39 Comm | 0.32115 | 0.32115 | 0.32115 | 0.0 | 1.49 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.021684 | 0.021684 | 0.021684 | 0.0 | 0.10 Other | | 0.884 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75050 ave 75050 max 75050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75050 Ave neighs/atom = 646.983 Neighbor list builds = 74 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 : 40808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40808 -215.30255 -215.30255 -9.340419 -59.376834 82.649185 -51.293608 -215.30255 0 40900 -215.30287 -215.30287 1.3360924 3.3629118 1.1252597 -0.47989438 -215.30287 0 41000 -215.30287 -215.30287 -0.28630266 0.20158909 -0.2306679 -0.82982917 -215.30287 0 41100 -215.30287 -215.30287 -0.015731581 -0.31438123 0.17512152 0.092064967 -215.30287 0 41200 -215.30287 -215.30287 0.0063192372 0.037405116 -0.046918115 0.02847071 -215.30287 0 41257 -215.30287 -215.30287 -5.7530203e-05 -0.00096953995 -0.00033310914 0.0011300585 -215.30287 0 Loop time of 19.7974 on 1 procs for 449 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 = -215.302546014 -215.302871461 -215.302871461 Force two-norm initial, final = 0.356388 1.02968e-05 Force max component initial, final = 0.257149 3.51633e-06 Final line search alpha, max atom move = 1 3.51633e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.065 | 18.065 | 18.065 | 0.0 | 91.25 Neigh | 0.56844 | 0.56844 | 0.56844 | 0.0 | 2.87 Comm | 0.39015 | 0.39015 | 0.39015 | 0.0 | 1.97 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.021602 | 0.021602 | 0.021602 | 0.0 | 0.11 Other | | 0.7522 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74962 ave 74962 max 74962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74962 Ave neighs/atom = 646.224 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 : 41257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41257 -215.3097 -215.3097 -3.0563006 -78.962272 85.40133 -15.60796 -215.3097 0 41300 -215.30983 -215.30983 0.47287117 0.74735385 0.076097144 0.59516252 -215.30983 0 41400 -215.30983 -215.30983 0.13724559 0.069406807 0.11601304 0.22631693 -215.30983 0 41500 -215.30983 -215.30983 0.10252043 0.089496121 0.10693078 0.1111344 -215.30983 0 41600 -215.30983 -215.30983 0.022069674 -0.020175137 0.024560326 0.061823833 -215.30983 0 41700 -215.30983 -215.30983 -0.00069916863 -0.00086379358 -0.0015908869 0.00035717457 -215.30983 0 41757 -215.30983 -215.30983 -2.8824519e-05 2.8243916e-05 3.2697037e-05 -0.00014741451 -215.30983 0 Loop time of 21.6011 on 1 procs for 500 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 = -215.309701958 -215.309827918 -215.309827918 Force two-norm initial, final = 0.36532 9.35422e-07 Force max component initial, final = 0.265697 4.58642e-07 Final line search alpha, max atom move = 1 4.58642e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.047 | 20.047 | 20.047 | 0.0 | 92.80 Neigh | 0.193 | 0.193 | 0.193 | 0.0 | 0.89 Comm | 0.51888 | 0.51888 | 0.51888 | 0.0 | 2.40 Output | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.00 Modify | 0.00138 | 0.00138 | 0.00138 | 0.0 | 0.01 Other | | 0.8402 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41757 -215.3075 -215.3075 1.0026409 -0.184191 -2.0525164 5.2446301 -215.3075 0 41800 -215.3075 -215.3075 -0.00780731 -0.38405656 0.22119579 0.13943884 -215.3075 0 41900 -215.3075 -215.3075 -0.036774778 -0.041231914 -0.024763896 -0.044328525 -215.3075 0 42000 -215.3075 -215.3075 -0.0010742717 -0.00058366776 -0.0026123952 -2.6751999e-05 -215.3075 0 42100 -215.3075 -215.3075 -0.00039677326 -0.00029688656 -0.00043929979 -0.00045413343 -215.3075 0 42193 -215.3075 -215.3075 4.9150796e-07 -5.1550759e-06 1.4662928e-05 -8.0333285e-06 -215.3075 0 Loop time of 18.6253 on 1 procs for 436 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 = -215.307497744 -215.307500326 -215.307500326 Force two-norm initial, final = 0.0178951 5.51921e-08 Force max component initial, final = 0.0163166 4.56185e-08 Final line search alpha, max atom move = 1 4.56185e-08 Iterations, force evaluations = 436 871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.614 | 17.614 | 17.614 | 0.0 | 94.57 Neigh | 0.024405 | 0.024405 | 0.024405 | 0.0 | 0.13 Comm | 0.32364 | 0.32364 | 0.32364 | 0.0 | 1.74 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.02188 | 0.02188 | 0.02188 | 0.0 | 0.12 Other | | 0.6416 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 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 : 42193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42193 -215.30033 -215.30033 3.281474 -90.512135 84.079483 16.277074 -215.30033 0 42200 -215.30045 -215.30045 1.5057409 2.338911 -0.28373212 2.4620439 -215.30045 0 42300 -215.30046 -215.30046 0.28377846 -0.13924078 0.35515182 0.63542436 -215.30046 0 42400 -215.30046 -215.30046 0.19893107 -0.095384602 0.090519678 0.60165813 -215.30046 0 42500 -215.30046 -215.30046 0.149791 0.12227304 0.30413508 0.022964873 -215.30046 0 42600 -215.30046 -215.30046 0.070637982 0.075317517 0.001000469 0.13559596 -215.30046 0 42700 -215.30046 -215.30046 -0.069971071 -0.092842691 -0.085052806 -0.032017716 -215.30046 0 42800 -215.30046 -215.30046 -0.0015852791 -0.0035380161 -0.00033653025 -0.00088129102 -215.30046 0 42865 -215.30046 -215.30046 -0.00053182503 -0.00036629548 2.4500518e-05 -0.0012536801 -215.30046 0 Loop time of 28.7474 on 1 procs for 672 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 = -215.300329323 -215.300464762 -215.300464762 Force two-norm initial, final = 0.387857 4.13993e-06 Force max component initial, final = 0.281594 3.90023e-06 Final line search alpha, max atom move = 1 3.90023e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.079 | 27.079 | 27.079 | 0.0 | 94.19 Neigh | 0.15159 | 0.15159 | 0.15159 | 0.0 | 0.53 Comm | 0.37673 | 0.37673 | 0.37673 | 0.0 | 1.31 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.0017953 | 0.0017953 | 0.0017953 | 0.0 | 0.01 Other | | 1.138 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74442 ave 74442 max 74442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74442 Ave neighs/atom = 641.741 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42865 -215.28344 -215.28344 6.8130538 -97.119084 79.872064 37.686182 -215.28344 0 42900 -215.28367 -215.28367 -4.7590113 -3.4267883 -10.599171 -0.25107449 -215.28367 0 43000 -215.28368 -215.28368 0.27662775 0.27889901 0.26120361 0.28978062 -215.28368 0 43100 -215.28368 -215.28368 0.26946804 0.29198468 0.34229156 0.17412787 -215.28368 0 43200 -215.28368 -215.28368 -0.014394822 -0.0572237 -0.11389342 0.12793265 -215.28368 0 43300 -215.28368 -215.28368 -0.023570125 -0.041802242 0.031726704 -0.060634836 -215.28368 0 43400 -215.28368 -215.28368 -0.095089362 -0.13096592 -0.090499686 -0.063802481 -215.28368 0 43500 -215.28368 -215.28368 -0.010741652 -0.028183447 -0.017333274 0.013291764 -215.28368 0 43600 -215.28368 -215.28368 0.011597908 0.0048167001 0.0060723189 0.023904704 -215.28368 0 43700 -215.28368 -215.28368 -1.1303603e-05 0.0002633314 -0.00026573558 -3.1506627e-05 -215.28368 0 43800 -215.28368 -215.28368 -4.9894541e-08 -1.4807375e-07 -6.0003703e-08 5.8393826e-08 -215.28368 0 43842 -215.28368 -215.28368 -6.2784784e-11 -1.9885843e-11 2.816274e-09 -2.9847425e-09 -215.28368 0 Loop time of 41.8521 on 1 procs for 977 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 = -215.283438655 -215.283678201 -215.283678201 Force two-norm initial, final = 0.409255 1.58729e-11 Force max component initial, final = 0.302154 9.28539e-12 Final line search alpha, max atom move = 1 9.28539e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.375 | 39.375 | 39.375 | 0.0 | 94.08 Neigh | 0.35159 | 0.35159 | 0.35159 | 0.0 | 0.84 Comm | 0.63153 | 0.63153 | 0.63153 | 0.0 | 1.51 Output | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.00 Modify | 0.002636 | 0.002636 | 0.002636 | 0.0 | 0.01 Other | | 1.491 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74214 ave 74214 max 74214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74214 Ave neighs/atom = 639.776 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 : 43842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43842 -215.26087 -215.26087 10.075346 -94.73817 72.647227 52.316981 -215.26087 0 43900 -215.26118 -215.26118 -0.95757759 -1.9942443 -0.069444275 -0.80904423 -215.26118 0 44000 -215.2612 -215.2612 -0.39926943 0.15799322 -0.79089363 -0.56490789 -215.2612 0 44100 -215.2612 -215.2612 -0.031696975 0.025633465 -0.041354061 -0.079370329 -215.2612 0 44200 -215.2612 -215.2612 0.0009332662 0.01385329 -0.017874713 0.0068212215 -215.2612 0 44300 -215.2612 -215.2612 -0.0002397464 0.00083547294 -0.0019925775 0.00043786538 -215.2612 0 44400 -215.2612 -215.2612 -0.00049345509 0.00030628245 -0.00038466176 -0.001401986 -215.2612 0 44500 -215.2612 -215.2612 -0.00016066768 -0.00017619915 -0.00019795062 -0.00010785328 -215.2612 0 44600 -215.2612 -215.2612 -4.0911369e-07 -1.7407407e-07 -1.6315215e-07 -8.9011486e-07 -215.2612 0 44700 -215.2612 -215.2612 1.4331188e-09 -3.9745749e-09 5.9877274e-09 2.2862039e-09 -215.2612 0 44800 -215.2612 -215.2612 3.6792015e-10 5.6091915e-10 1.8028163e-09 -1.259975e-09 -215.2612 0 44854 -215.2612 -215.2612 1.1501748e-09 2.1728344e-09 8.8318964e-10 3.9450033e-10 -215.2612 0 Loop time of 43.725 on 1 procs for 1012 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 = -215.260868743 -215.261199524 -215.261199524 Force two-norm initial, final = 0.407064 7.77976e-12 Force max component initial, final = 0.294759 6.76348e-12 Final line search alpha, max atom move = 1 6.76348e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.657 | 40.657 | 40.657 | 0.0 | 92.98 Neigh | 0.46026 | 0.46026 | 0.46026 | 0.0 | 1.05 Comm | 0.89202 | 0.89202 | 0.89202 | 0.0 | 2.04 Output | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.00 Modify | 0.023223 | 0.023223 | 0.023223 | 0.0 | 0.05 Other | | 1.692 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74178 ave 74178 max 74178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74178 Ave neighs/atom = 639.466 Neighbor list builds = 45 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44854 -215.23657 -215.23657 9.9978929 -87.529323 62.277423 55.245579 -215.23657 0 44900 -215.23689 -215.23689 0.4413447 -3.4302252 0.35175548 4.4025038 -215.23689 0 45000 -215.23691 -215.23691 -0.40852141 0.25967608 -1.059014 -0.42622628 -215.23691 0 45100 -215.23691 -215.23691 0.22914484 0.42770674 0.0029740969 0.25675368 -215.23691 0 45200 -215.23691 -215.23691 -0.17228399 -0.088060022 -0.36394921 -0.064842755 -215.23691 0 45300 -215.23691 -215.23691 -0.0097166557 0.0037769992 -0.019743245 -0.013183722 -215.23691 0 45384 -215.23691 -215.23691 -0.011452175 -0.0084539411 -0.01700427 -0.0088983148 -215.23691 0 Loop time of 23.2851 on 1 procs for 530 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 = -215.236567223 -215.236909832 -215.236909832 Force two-norm initial, final = 0.37776 6.80298e-05 Force max component initial, final = 0.272346 5.28979e-05 Final line search alpha, max atom move = 1 5.28979e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.113 | 21.113 | 21.113 | 0.0 | 90.67 Neigh | 0.74963 | 0.74963 | 0.74963 | 0.0 | 3.22 Comm | 0.36434 | 0.36434 | 0.36434 | 0.0 | 1.56 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.001451 | 0.001451 | 0.001451 | 0.0 | 0.01 Other | | 1.057 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73922 ave 73922 max 73922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73922 Ave neighs/atom = 637.259 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45384 -215.21389 -215.21389 9.9533166 -73.179407 50.901184 52.138172 -215.21389 0 45400 -215.21412 -215.21412 -2.748145 -2.6332334 -7.0533276 1.442126 -215.21412 0 45500 -215.21417 -215.21417 -0.3368198 -0.3940836 -0.29258213 -0.32379365 -215.21417 0 45600 -215.21417 -215.21417 -0.048218311 0.025642033 -0.057335452 -0.11296151 -215.21417 0 45700 -215.21417 -215.21417 -0.036329307 -0.017851634 -0.036626969 -0.054509318 -215.21417 0 45800 -215.21417 -215.21417 -0.0027007295 -5.1722945e-05 -0.0025752043 -0.0054752613 -215.21417 0 45900 -215.21417 -215.21417 -7.0693347e-05 -7.0856937e-05 -0.00014993443 8.711325e-06 -215.21417 0 45965 -215.21417 -215.21417 -1.5198983e-05 1.4090509e-06 4.9264496e-05 -9.6270498e-05 -215.21417 0 Loop time of 25.5205 on 1 procs for 581 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 = -215.21388612 -215.214171719 -215.214171719 Force two-norm initial, final = 0.323291 3.68635e-07 Force max component initial, final = 0.22771 2.99536e-07 Final line search alpha, max atom move = 1 2.99536e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.414 | 23.414 | 23.414 | 0.0 | 91.74 Neigh | 0.64746 | 0.64746 | 0.64746 | 0.0 | 2.54 Comm | 0.42991 | 0.42991 | 0.42991 | 0.0 | 1.68 Output | 0.020746 | 0.020746 | 0.020746 | 0.0 | 0.08 Modify | 0.002001 | 0.002001 | 0.002001 | 0.0 | 0.01 Other | | 1.007 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45965 -215.19551 -215.19551 8.002334 -55.595869 37.582541 42.02033 -215.19551 0 46000 -215.19568 -215.19568 -0.22573592 -2.524064 2.0539673 -0.20711108 -215.19568 0 46100 -215.19569 -215.19569 -0.17127867 -1.0037091 0.45330756 0.036565575 -215.19569 0 46200 -215.19569 -215.19569 -0.055774365 -0.35663981 0.2204039 -0.03108719 -215.19569 0 46300 -215.19569 -215.19569 0.011278853 -0.0088148723 0.0040956721 0.038555759 -215.19569 0 46400 -215.19569 -215.19569 0.00043882021 -0.0011700148 0.0015073467 0.00097912871 -215.19569 0 46500 -215.19569 -215.19569 -3.7661865e-07 1.6447666e-07 -4.0998441e-07 -8.843482e-07 -215.19569 0 46600 -215.19569 -215.19569 1.2164624e-08 7.9344881e-08 -2.1020109e-08 -2.1830899e-08 -215.19569 0 46700 -215.19569 -215.19569 6.160825e-09 1.1973164e-08 -3.0007719e-10 6.8093879e-09 -215.19569 0 46800 -215.19569 -215.19569 1.1524314e-09 5.417756e-09 -1.1761195e-09 -7.8434215e-10 -215.19569 0 46891 -215.19569 -215.19569 -9.2494274e-10 -1.7387691e-09 5.7465828e-10 -1.6107174e-09 -215.19569 0 Loop time of 40.1436 on 1 procs for 926 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 = -215.195507579 -215.195690856 -215.195690856 Force two-norm initial, final = 0.248074 8.18667e-12 Force max component initial, final = 0.173007 5.41227e-12 Final line search alpha, max atom move = 1 5.41227e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.184 | 37.184 | 37.184 | 0.0 | 92.63 Neigh | 0.6304 | 0.6304 | 0.6304 | 0.0 | 1.57 Comm | 0.72638 | 0.72638 | 0.72638 | 0.0 | 1.81 Output | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.00 Modify | 0.018863 | 0.018863 | 0.018863 | 0.0 | 0.05 Other | | 1.584 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 Neighbor list builds = 45 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46891 -215.18332 -215.18332 5.2254787 -35.869087 23.693553 27.85197 -215.18332 0 46900 -215.18338 -215.18338 5.1363982 19.006531 -0.21469029 -3.3826456 -215.18338 0 47000 -215.1834 -215.1834 -0.45736268 -1.032349 0.074358165 -0.41409724 -215.1834 0 47100 -215.1834 -215.1834 0.10587665 0.093954449 0.08812752 0.13554799 -215.1834 0 47200 -215.1834 -215.1834 0.033895389 0.060177499 0.075338077 -0.03382941 -215.1834 0 47300 -215.1834 -215.1834 0.0043285258 0.0027989165 0.0071182693 0.0030683915 -215.1834 0 47400 -215.1834 -215.1834 1.0313753e-05 -8.4602529e-05 0.00024493249 -0.0001293887 -215.1834 0 47500 -215.1834 -215.1834 0.00014601151 8.6160862e-05 0.00017341901 0.00017845465 -215.1834 0 47600 -215.1834 -215.1834 -2.6530077e-08 2.6988173e-06 -2.7469118e-06 -3.1495711e-08 -215.1834 0 47700 -215.1834 -215.1834 -2.067625e-08 -1.0313962e-08 -3.5669599e-08 -1.604519e-08 -215.1834 0 47800 -215.1834 -215.1834 1.4719557e-09 2.3326517e-09 1.0479922e-09 1.0352233e-09 -215.1834 0 47811 -215.1834 -215.1834 1.8575576e-09 1.2388449e-09 -3.4138041e-10 4.6752083e-09 -215.1834 0 Loop time of 39.7426 on 1 procs for 920 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 = -215.183322172 -215.183403039 -215.183403039 Force two-norm initial, final = 0.160573 1.52871e-11 Force max component initial, final = 0.111626 1.45487e-11 Final line search alpha, max atom move = 1 1.45487e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.1 | 37.1 | 37.1 | 0.0 | 93.35 Neigh | 0.30633 | 0.30633 | 0.30633 | 0.0 | 0.77 Comm | 0.79671 | 0.79671 | 0.79671 | 0.0 | 2.00 Output | 0.020923 | 0.020923 | 0.020923 | 0.0 | 0.05 Modify | 0.0030508 | 0.0030508 | 0.0030508 | 0.0 | 0.01 Other | | 1.516 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 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 : 47811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47811 -215.17846 -215.17846 1.8080708 -14.582664 9.0384221 10.968454 -215.17846 0 47900 -215.17848 -215.17848 0.11489114 0.014659819 -0.42542769 0.75544128 -215.17848 0 48000 -215.17848 -215.17848 0.020652025 -0.0061412357 -0.12868826 0.19678557 -215.17848 0 48100 -215.17848 -215.17848 -0.0063490552 -0.043491459 -0.087635222 0.11207951 -215.17848 0 48200 -215.17848 -215.17848 -0.01320436 -0.17655201 0.0036799837 0.13325894 -215.17848 0 48300 -215.17848 -215.17848 -0.00012159869 -0.00030747531 0.00033946807 -0.00039678884 -215.17848 0 48400 -215.17848 -215.17848 -0.00020191381 -0.00010717003 -0.00017850214 -0.00032006927 -215.17848 0 48500 -215.17848 -215.17848 -6.9406668e-07 -3.506884e-06 8.8108607e-06 -7.3861767e-06 -215.17848 0 48509 -215.17848 -215.17848 4.8132969e-07 -7.4986363e-07 8.7491441e-07 1.3189383e-06 -215.17848 0 Loop time of 30.0878 on 1 procs for 698 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 = -215.178464396 -215.178479337 -215.178479337 Force two-norm initial, final = 0.0639212 9.50858e-09 Force max component initial, final = 0.0453831 4.10463e-09 Final line search alpha, max atom move = 1 4.10463e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.174 | 28.174 | 28.174 | 0.0 | 93.64 Neigh | 0.15462 | 0.15462 | 0.15462 | 0.0 | 0.51 Comm | 0.44113 | 0.44113 | 0.44113 | 0.0 | 1.47 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 Modify | 0.0019243 | 0.0019243 | 0.0019243 | 0.0 | 0.01 Other | | 1.316 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74094 ave 74094 max 74094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74094 Ave neighs/atom = 638.741 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48509 -215.18136 -215.18136 -0.83803238 8.4822813 -5.4124812 -5.5838973 -215.18136 0 48600 -215.18137 -215.18137 -0.021316941 -0.055559454 -0.021818425 0.013427055 -215.18137 0 48700 -215.18137 -215.18137 -0.017352868 -0.051817331 -0.0077135141 0.0074722406 -215.18137 0 48800 -215.18137 -215.18137 -0.008698889 -0.018292038 0.00049917346 -0.0083038027 -215.18137 0 48900 -215.18137 -215.18137 -0.0003712813 0.00054685465 0.00069525933 -0.0023559579 -215.18137 0 49000 -215.18137 -215.18137 7.2931806e-05 5.8003118e-05 9.1971343e-05 6.8820957e-05 -215.18137 0 49100 -215.18137 -215.18137 1.0113977e-05 7.6732687e-06 1.6129544e-05 6.5391191e-06 -215.18137 0 49200 -215.18137 -215.18137 6.6392802e-06 7.5503584e-06 9.0308098e-06 3.3366725e-06 -215.18137 0 49300 -215.18137 -215.18137 5.9569567e-09 -3.7516236e-08 3.9358178e-08 1.6028928e-08 -215.18137 0 49359 -215.18137 -215.18137 1.6128105e-09 7.5035667e-09 -1.1019105e-08 8.3539699e-09 -215.18137 0 Loop time of 36.371 on 1 procs for 850 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 = -215.181360011 -215.181366307 -215.181366307 Force two-norm initial, final = 0.03624 7.54197e-11 Force max component initial, final = 0.0263983 3.42938e-11 Final line search alpha, max atom move = 1 3.42938e-11 Iterations, force evaluations = 850 1699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.002 | 34.002 | 34.002 | 0.0 | 93.49 Neigh | 0.073377 | 0.073377 | 0.073377 | 0.0 | 0.20 Comm | 0.6488 | 0.6488 | 0.6488 | 0.0 | 1.78 Output | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.00 Modify | 0.0023589 | 0.0023589 | 0.0023589 | 0.0 | 0.01 Other | | 1.644 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74126 ave 74126 max 74126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74126 Ave neighs/atom = 639.017 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 : 49359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49359 -215.19175 -215.19175 -5.2911348 29.304542 -19.956404 -25.221543 -215.19175 0 49400 -215.1918 -215.1918 0.20109016 0.45181296 0.18644918 -0.034991647 -215.1918 0 49500 -215.19181 -215.19181 -0.057934155 -0.1443271 -0.063578466 0.034103103 -215.19181 0 49600 -215.19181 -215.19181 -0.12084372 -0.054257418 -0.080574557 -0.22769918 -215.19181 0 49700 -215.19181 -215.19181 0.072527209 0.15066484 0.13691746 -0.070000678 -215.19181 0 49800 -215.19181 -215.19181 0.0073042986 0.012537143 0.014197354 -0.004821601 -215.19181 0 49900 -215.19181 -215.19181 1.1805923e-05 1.0046138e-06 1.6772497e-05 1.7640658e-05 -215.19181 0 50000 -215.19181 -215.19181 -8.0498161e-07 -1.0871886e-06 -4.9746217e-07 -8.3029401e-07 -215.19181 0 50100 -215.19181 -215.19181 -3.5075958e-10 -1.2902827e-08 -7.9123644e-09 1.9762913e-08 -215.19181 0 50107 -215.19181 -215.19181 -7.2921706e-09 2.0322813e-09 -1.985405e-08 -4.0547433e-09 -215.19181 0 Loop time of 32.2144 on 1 procs for 748 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 = -215.191748955 -215.19180782 -215.19180782 Force two-norm initial, final = 0.136389 1.12303e-10 Force max component initial, final = 0.0912001 6.17914e-11 Final line search alpha, max atom move = 1 6.17914e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.322 | 30.322 | 30.322 | 0.0 | 94.12 Neigh | 0.31681 | 0.31681 | 0.31681 | 0.0 | 0.98 Comm | 0.53429 | 0.53429 | 0.53429 | 0.0 | 1.66 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.00 Modify | 0.0020185 | 0.0020185 | 0.0020185 | 0.0 | 0.01 Other | | 1.039 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74158 ave 74158 max 74158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74158 Ave neighs/atom = 639.293 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50107 -215.20866 -215.20866 -7.5380139 49.644963 -33.892804 -38.366201 -215.20866 0 50200 -215.20881 -215.20881 0.13517891 0.19191597 0.097207312 0.11641344 -215.20881 0 50300 -215.20881 -215.20881 0.048036907 -0.31107221 0.30028211 0.15490082 -215.20881 0 50400 -215.20881 -215.20881 0.0035227119 0.0189075 0.0058924931 -0.014231858 -215.20881 0 50500 -215.20881 -215.20881 -0.0069549426 -0.015713206 -0.0075352786 0.0023836567 -215.20881 0 50600 -215.20881 -215.20881 -0.0078677933 -0.0076138017 -0.0038946759 -0.012094902 -215.20881 0 50670 -215.20881 -215.20881 -0.0003814121 -0.0020283163 -0.00025476247 0.0011388424 -215.20881 0 Loop time of 24.5758 on 1 procs for 563 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 = -215.208659765 -215.208811244 -215.208811244 Force two-norm initial, final = 0.223449 7.42987e-06 Force max component initial, final = 0.154497 6.31066e-06 Final line search alpha, max atom move = 1 6.31066e-06 Iterations, force evaluations = 563 1125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.722 | 22.722 | 22.722 | 0.0 | 92.46 Neigh | 0.32282 | 0.32282 | 0.32282 | 0.0 | 1.31 Comm | 0.40186 | 0.40186 | 0.40186 | 0.0 | 1.64 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.059105 | 0.059105 | 0.059105 | 0.0 | 0.24 Other | | 1.069 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50670 -215.23037 -215.23037 -9.2279375 67.636873 -46.803864 -48.516822 -215.23037 0 50700 -215.2306 -215.2306 0.92802488 0.67815557 1.2420742 0.86384493 -215.2306 0 50800 -215.23062 -215.23062 0.41615424 0.43180923 0.59479669 0.22185682 -215.23062 0 50900 -215.23062 -215.23062 0.26315896 0.27741241 0.22908954 0.28297492 -215.23062 0 51000 -215.23062 -215.23062 0.068517497 -0.1481182 0.012219913 0.34145078 -215.23062 0 51100 -215.23062 -215.23062 0.019202951 -0.047721851 0.11677448 -0.011443776 -215.23062 0 51200 -215.23062 -215.23062 0.00024116557 -0.00047835804 0.00031883214 0.0008830226 -215.23062 0 51271 -215.23062 -215.23062 -2.8842126e-05 -3.9446956e-05 -1.3077081e-05 -3.4002341e-05 -215.23062 0 Loop time of 26.2179 on 1 procs for 601 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.230370754 -215.230623877 -215.230623877 Force two-norm initial, final = 0.299021 1.79244e-07 Force max component initial, final = 0.210479 1.22714e-07 Final line search alpha, max atom move = 1 1.22714e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.606 | 24.606 | 24.606 | 0.0 | 93.85 Neigh | 0.44998 | 0.44998 | 0.44998 | 0.0 | 1.72 Comm | 0.33695 | 0.33695 | 0.33695 | 0.0 | 1.29 Output | 0.021557 | 0.021557 | 0.021557 | 0.0 | 0.08 Modify | 0.0019579 | 0.0019579 | 0.0019579 | 0.0 | 0.01 Other | | 0.8011 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 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 : 51271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51271 -215.25443 -215.25443 -10.399806 81.749573 -58.964892 -53.984098 -215.25443 0 51300 -215.25473 -215.25473 -5.5909962 -6.3888062 -1.359256 -9.0249264 -215.25473 0 51400 -215.25475 -215.25475 0.20700282 0.31777964 -0.35398943 0.65721824 -215.25475 0 51500 -215.25475 -215.25475 0.00010317913 -0.0046683692 -0.00036401716 0.0053419237 -215.25475 0 51600 -215.25475 -215.25475 0.0013080985 0.0014487375 0.0017770792 0.00069847876 -215.25475 0 51694 -215.25475 -215.25475 0.00043050268 -0.00039260422 0.0013931059 0.00029100635 -215.25475 0 Loop time of 18.5444 on 1 procs for 423 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 = -215.254426712 -215.254752754 -215.254752754 Force two-norm initial, final = 0.357686 4.61198e-06 Force max component initial, final = 0.254381 4.33575e-06 Final line search alpha, max atom move = 1 4.33575e-06 Iterations, force evaluations = 423 845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.021 | 17.021 | 17.021 | 0.0 | 91.78 Neigh | 0.3888 | 0.3888 | 0.3888 | 0.0 | 2.10 Comm | 0.41355 | 0.41355 | 0.41355 | 0.0 | 2.23 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.01 Other | | 0.7199 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 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 : 51694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51694 -215.27765 -215.27765 -9.8131967 91.19646 -68.946199 -51.689851 -215.27765 0 51700 -215.27789 -215.27789 -4.2367171 1.437531 -7.4593783 -6.6883042 -215.27789 0 51800 -215.27798 -215.27798 0.15443398 1.0406284 0.60548914 -1.1828156 -215.27798 0 51900 -215.27798 -215.27798 0.12427847 0.013839413 0.23265577 0.12634023 -215.27798 0 52000 -215.27798 -215.27798 0.042317335 0.081088222 0.029361392 0.016502393 -215.27798 0 52100 -215.27798 -215.27798 0.00064994413 -0.00040422755 0.0022078878 0.00014617219 -215.27798 0 52200 -215.27798 -215.27798 -3.5887852e-08 -7.4183585e-09 -8.4047411e-08 -1.6197787e-08 -215.27798 0 52300 -215.27798 -215.27798 9.6721553e-09 -9.6180182e-09 1.4859562e-08 2.3774922e-08 -215.27798 0 52400 -215.27798 -215.27798 6.7403722e-11 1.2802187e-10 2.8998443e-10 -2.1579514e-10 -215.27798 0 52412 -215.27798 -215.27798 -8.577044e-10 -1.0345804e-09 -6.448977e-10 -8.9363506e-10 -215.27798 0 Loop time of 31.2758 on 1 procs for 718 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 = -215.277646419 -215.277976713 -215.277976713 Force two-norm initial, final = 0.39199 5.95228e-12 Force max component initial, final = 0.283759 3.21765e-12 Final line search alpha, max atom move = 1 3.21765e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.894 | 28.894 | 28.894 | 0.0 | 92.39 Neigh | 0.54056 | 0.54056 | 0.54056 | 0.0 | 1.73 Comm | 0.52044 | 0.52044 | 0.52044 | 0.0 | 1.66 Output | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.00 Modify | 0.022439 | 0.022439 | 0.022439 | 0.0 | 0.07 Other | | 1.298 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 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 : 52412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52412 -215.29627 -215.29627 -7.7092818 94.946096 -77.090295 -40.983647 -215.29627 0 52500 -215.29653 -215.29653 -0.14700489 0.43614533 -1.151099 0.27393897 -215.29653 0 52600 -215.29653 -215.29653 -0.027066539 0.060206152 -0.043620899 -0.097784871 -215.29653 0 52700 -215.29653 -215.29653 0.058255027 -0.0038356247 0.036183618 0.14241709 -215.29653 0 52800 -215.29653 -215.29653 -0.00035362364 -0.0022970662 -0.0026702434 0.0039064386 -215.29653 0 52900 -215.29653 -215.29653 -7.4350619e-07 -9.1517723e-07 -8.1650858e-07 -4.9883277e-07 -215.29653 0 53000 -215.29653 -215.29653 9.516703e-08 1.9942499e-07 -8.9538887e-08 1.7561498e-07 -215.29653 0 53072 -215.29653 -215.29653 6.0730158e-09 8.2732938e-09 3.1596209e-09 6.7861325e-09 -215.29653 0 Loop time of 28.7739 on 1 procs for 660 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 = -215.296272336 -215.296532667 -215.296532667 Force two-norm initial, final = 0.402319 4.6129e-11 Force max component initial, final = 0.295409 2.57289e-11 Final line search alpha, max atom move = 1 2.57289e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.596 | 26.596 | 26.596 | 0.0 | 92.43 Neigh | 0.56908 | 0.56908 | 0.56908 | 0.0 | 1.98 Comm | 0.37905 | 0.37905 | 0.37905 | 0.0 | 1.32 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.00 Modify | 0.001843 | 0.001843 | 0.001843 | 0.0 | 0.01 Other | | 1.227 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74298 ave 74298 max 74298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74298 Ave neighs/atom = 640.5 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 : 53072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53072 -215.30625 -215.30625 -4.0827542 92.220413 -82.633985 -21.83469 -215.30625 0 53100 -215.3064 -215.3064 -3.7306016 -2.377993 -3.1220556 -5.6917562 -215.3064 0 53200 -215.3064 -215.3064 -0.81722006 -0.68157732 -0.6637753 -1.1063076 -215.3064 0 53300 -215.3064 -215.3064 -0.19684275 -0.47678208 -0.30200641 0.18826026 -215.3064 0 53400 -215.3064 -215.3064 0.011334588 0.013172139 0.0047056307 0.016125996 -215.3064 0 53500 -215.3064 -215.3064 -0.00026943055 -0.00058031315 0.0028961689 -0.0031241474 -215.3064 0 53600 -215.3064 -215.3064 -2.5111781e-05 -4.3875087e-05 -4.9103239e-06 -2.6549933e-05 -215.3064 0 53700 -215.3064 -215.3064 1.1784485e-08 -3.7993979e-09 -2.4978895e-08 6.4131747e-08 -215.3064 0 53800 -215.3064 -215.3064 -1.5053531e-08 -2.0069454e-08 1.9611735e-08 -4.4702872e-08 -215.3064 0 53898 -215.3064 -215.3064 4.0743518e-10 2.4839882e-09 8.2421049e-10 -2.0858931e-09 -215.3064 0 Loop time of 35.6648 on 1 procs for 826 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 = -215.306245129 -215.306401576 -215.306401576 Force two-norm initial, final = 0.391506 1.21771e-11 Force max component initial, final = 0.286915 7.72474e-12 Final line search alpha, max atom move = 1 7.72474e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.296 | 33.296 | 33.296 | 0.0 | 93.36 Neigh | 0.2097 | 0.2097 | 0.2097 | 0.0 | 0.59 Comm | 0.60734 | 0.60734 | 0.60734 | 0.0 | 1.70 Output | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.00 Modify | 0.02266 | 0.02266 | 0.02266 | 0.0 | 0.06 Other | | 1.529 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74706 ave 74706 max 74706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74706 Ave neighs/atom = 644.017 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 : 53898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53898 -215.30366 -215.30366 1.1664546 82.545063 -85.198157 6.1524577 -215.30366 0 53900 -215.30376 -215.30376 1.4211534 1.751167 0.77222915 1.7400642 -215.30376 0 54000 -215.30377 -215.30377 0.12545414 -0.12828021 0.15069257 0.35395004 -215.30377 0 54100 -215.30377 -215.30377 0.024794339 0.057890074 -0.089120789 0.10561373 -215.30377 0 54200 -215.30377 -215.30377 0.0041791935 -0.018351488 0.03427568 -0.0033866115 -215.30377 0 54262 -215.30377 -215.30377 0.015718202 0.023448826 0.023424587 0.00028119267 -215.30377 0 Loop time of 15.6776 on 1 procs for 364 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 = -215.303659945 -215.30376996 -215.30376996 Force two-norm initial, final = 0.369636 0.000115375 Force max component initial, final = 0.265061 7.29251e-05 Final line search alpha, max atom move = 1 7.29251e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.693 | 14.693 | 14.693 | 0.0 | 93.72 Neigh | 0.038319 | 0.038319 | 0.038319 | 0.0 | 0.24 Comm | 0.34236 | 0.34236 | 0.34236 | 0.0 | 2.18 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.02175 | 0.02175 | 0.02175 | 0.0 | 0.14 Other | | 0.5825 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54262 -215.28545 -215.28545 7.8304285 66.444374 -84.379385 41.426297 -215.28545 0 54300 -215.28568 -215.28568 0.29399897 -0.81263979 1.8128214 -0.11818468 -215.28568 0 54400 -215.28569 -215.28569 -0.1997834 -0.36170885 -0.042451308 -0.19519003 -215.28569 0 54500 -215.28569 -215.28569 0.00030195442 0.00145481 -0.0030915945 0.0025426477 -215.28569 0 54600 -215.28569 -215.28569 -0.00012205989 0.00010720672 7.085652e-06 -0.00048047206 -215.28569 0 54700 -215.28569 -215.28569 1.1850968e-07 -8.059212e-07 -5.5732814e-07 1.7187784e-06 -215.28569 0 54702 -215.28569 -215.28569 1.3350864e-07 -1.5432393e-07 4.774665e-07 7.7383353e-08 -215.28569 0 Loop time of 18.5672 on 1 procs for 440 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.285446543 -215.285690042 -215.285690042 Force two-norm initial, final = 0.359329 1.85996e-09 Force max component initial, final = 0.262515 1.48608e-09 Final line search alpha, max atom move = 1 1.48608e-09 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.008 | 17.008 | 17.008 | 0.0 | 91.60 Neigh | 0.53677 | 0.53677 | 0.53677 | 0.0 | 2.89 Comm | 0.24999 | 0.24999 | 0.24999 | 0.0 | 1.35 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.0011606 | 0.0011606 | 0.0011606 | 0.0 | 0.01 Other | | 0.7708 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 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 : 54702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54702 -215.25002 -215.25002 15.079139 44.838071 -80.576851 80.976197 -215.25002 0 54800 -215.25066 -215.25066 -0.29510655 4.0034185 -3.3382015 -1.5505367 -215.25066 0 54900 -215.25067 -215.25067 -0.00032811324 0.38482358 -1.0593341 0.67352619 -215.25067 0 55000 -215.25067 -215.25067 0.011987327 0.45277011 -0.71507072 0.29826259 -215.25067 0 55100 -215.25067 -215.25067 -0.013036896 0.040748133 -0.021625351 -0.058233471 -215.25067 0 55200 -215.25067 -215.25067 0.16389222 0.14993204 0.1551359 0.18660872 -215.25067 0 55300 -215.25067 -215.25067 0.0073088691 -0.072876242 0.04850691 0.046295938 -215.25067 0 55400 -215.25067 -215.25067 0.0036815098 -0.018066064 -0.018938607 0.0480492 -215.25067 0 55500 -215.25067 -215.25067 -0.0015037372 -0.0017710651 -0.0014124477 -0.0013276988 -215.25067 0 55600 -215.25067 -215.25067 -9.2178334e-05 -8.1457986e-05 -5.9427369e-05 -0.00013564965 -215.25067 0 55700 -215.25067 -215.25067 -2.8848837e-06 1.2733958e-06 -4.5337014e-06 -5.3943455e-06 -215.25067 0 55800 -215.25067 -215.25067 2.1297854e-06 4.9391025e-07 8.6643485e-07 5.0290111e-06 -215.25067 0 55900 -215.25067 -215.25067 8.5701528e-09 1.1729714e-08 1.2929039e-08 1.0517048e-09 -215.25067 0 56000 -215.25067 -215.25067 2.9093905e-09 -6.765303e-09 1.1633917e-09 1.4330083e-08 -215.25067 0 56100 -215.25067 -215.25067 -2.0881817e-09 -9.1007912e-11 -3.8823135e-09 -2.2912236e-09 -215.25067 0 56167 -215.25067 -215.25067 -7.4199085e-10 -2.8224954e-10 -2.3205197e-09 3.7679673e-10 -215.25067 0 Loop time of 60.3532 on 1 procs for 1465 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.250023741 -215.25067169 -215.25067169 Force two-norm initial, final = 0.385897 8.15339e-12 Force max component initial, final = 0.251939 7.22279e-12 Final line search alpha, max atom move = 1 7.22279e-12 Iterations, force evaluations = 1465 2929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.803 | 55.803 | 55.803 | 0.0 | 92.46 Neigh | 0.99849 | 0.99849 | 0.99849 | 0.0 | 1.65 Comm | 1.1475 | 1.1475 | 1.1475 | 0.0 | 1.90 Output | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.00 Modify | 0.0038207 | 0.0038207 | 0.0038207 | 0.0 | 0.01 Other | | 2.4 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56167 -215.19773 -215.19773 22.657483 20.396561 -73.808986 121.38488 -215.19773 0 56200 -215.1989 -215.1989 4.1139237 1.7032802 9.8226586 0.81583231 -215.1989 0 56300 -215.19904 -215.19904 0.040547562 -0.3368374 0.24272691 0.21575318 -215.19904 0 56400 -215.19904 -215.19904 -0.41146993 -0.57204696 -0.12847122 -0.53389162 -215.19904 0 56500 -215.19904 -215.19904 0.070216803 0.0067699801 0.14146065 0.062419782 -215.19904 0 56600 -215.19904 -215.19904 0.037710462 0.022589439 0.015771948 0.074769998 -215.19904 0 56700 -215.19904 -215.19904 0.014281892 0.0057911221 0.004000818 0.033053737 -215.19904 0 56800 -215.19904 -215.19904 0.00077961036 -0.0045168128 -0.0039362522 0.010791896 -215.19904 0 56900 -215.19904 -215.19904 0.0037732621 0.0079847675 0.0056609012 -0.0023258823 -215.19904 0 57000 -215.19904 -215.19904 6.9657469e-06 4.6839839e-06 1.1193403e-05 5.0198537e-06 -215.19904 0 57100 -215.19904 -215.19904 5.1492957e-09 -5.5844377e-10 9.6818761e-09 6.3244547e-09 -215.19904 0 57200 -215.19904 -215.19904 3.3864585e-10 7.0414583e-10 3.1035463e-11 2.8075624e-10 -215.19904 0 57257 -215.19904 -215.19904 -5.533471e-10 2.3813553e-11 -7.4015655e-10 -9.436983e-10 -215.19904 0 Loop time of 44.8491 on 1 procs for 1090 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.197725472 -215.19904352 -215.19904352 Force two-norm initial, final = 0.454214 4.71897e-12 Force max component initial, final = 0.377695 2.93576e-12 Final line search alpha, max atom move = 1 2.93576e-12 Iterations, force evaluations = 1090 2179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.428 | 41.428 | 41.428 | 0.0 | 92.37 Neigh | 0.8026 | 0.8026 | 0.8026 | 0.0 | 1.79 Comm | 0.91502 | 0.91502 | 0.91502 | 0.0 | 2.04 Output | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.00 Modify | 0.023234 | 0.023234 | 0.023234 | 0.0 | 0.05 Other | | 1.679 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57257 -215.13079 -215.13079 29.206178 -4.902631 -65.84177 158.36294 -215.13079 0 57300 -215.13279 -215.13279 -1.7838173 -4.8670264 3.0991037 -3.5835293 -215.13279 0 57400 -215.13287 -215.13287 1.9406197 5.9583769 -1.1154913 0.97897343 -215.13287 0 57500 -215.1329 -215.1329 0.53115373 1.2444681 0.14302907 0.20596403 -215.1329 0 57600 -215.13291 -215.13291 0.6964251 -0.2262923 1.5267398 0.78882777 -215.13291 0 57700 -215.13292 -215.13292 -0.033000339 -0.21964572 0.13220807 -0.011563376 -215.13292 0 57800 -215.13292 -215.13292 0.034583687 0.09023137 0.037198945 -0.023679254 -215.13292 0 57900 -215.13292 -215.13292 -0.006694202 0.079805716 -0.027180916 -0.072707407 -215.13292 0 58000 -215.13292 -215.13292 0.014501663 0.011262388 0.015150355 0.017092245 -215.13292 0 58038 -215.13292 -215.13292 -0.00017142442 -0.00051780829 0.00045018866 -0.00044665363 -215.13292 0 Loop time of 33.4278 on 1 procs for 781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.130786631 -215.132915692 -215.132915692 Force two-norm initial, final = 0.544603 4.64099e-06 Force max component initial, final = 0.492822 1.61179e-06 Final line search alpha, max atom move = 1 1.61179e-06 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.905 | 29.905 | 29.905 | 0.0 | 89.46 Neigh | 1.7927 | 1.7927 | 1.7927 | 0.0 | 5.36 Comm | 0.66953 | 0.66953 | 0.66953 | 0.0 | 2.00 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.00 Modify | 0.0019493 | 0.0019493 | 0.0019493 | 0.0 | 0.01 Other | | 1.058 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 155 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58038 -215.05286 -215.05286 34.690297 -28.106529 -56.65807 188.83549 -215.05286 0 58100 -215.05564 -215.05564 -6.3961188 -7.9520736 -9.1981758 -2.038107 -215.05564 0 58200 -215.05574 -215.05574 -0.34787089 -0.88977096 -1.6446979 1.4908562 -215.05574 0 58300 -215.05575 -215.05575 -0.36442912 -0.46405062 -3.0002715 2.3710348 -215.05575 0 58400 -215.05575 -215.05575 -3.6588632 -4.3917031 -0.96846608 -5.6164205 -215.05575 0 58500 -215.05576 -215.05576 -0.22699231 -0.50271181 -0.34387054 0.16560541 -215.05576 0 58600 -215.05576 -215.05576 0.15992161 0.066685705 0.29788534 0.11519379 -215.05576 0 58700 -215.05576 -215.05576 0.024221385 0.098578169 -0.030725198 0.0048111844 -215.05576 0 58800 -215.05576 -215.05576 -0.0073679415 -0.0037352878 -0.0078012735 -0.010567263 -215.05576 0 58900 -215.05576 -215.05576 -0.00086401731 -0.0011867961 -0.00031467315 -0.0010905827 -215.05576 0 59000 -215.05576 -215.05576 -1.3768918e-05 -6.9745569e-05 7.3833805e-05 -4.5394991e-05 -215.05576 0 59100 -215.05576 -215.05576 -9.4183466e-09 -8.402565e-08 8.071692e-08 -2.4946309e-08 -215.05576 0 59200 -215.05576 -215.05576 -1.7001642e-08 -1.1585521e-08 -2.2379497e-08 -1.7039908e-08 -215.05576 0 59300 -215.05576 -215.05576 -8.6614515e-11 2.8950849e-11 -4.8127578e-11 -2.4066682e-10 -215.05576 0 59316 -215.05576 -215.05576 1.8020506e-11 3.6015673e-10 -1.7545863e-10 -1.3063658e-10 -215.05576 0 Loop time of 53.2124 on 1 procs for 1278 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.052857747 -215.055756202 -215.055756202 Force two-norm initial, final = 0.632605 1.46409e-12 Force max component initial, final = 0.587759 1.12143e-12 Final line search alpha, max atom move = 1 1.12143e-12 Iterations, force evaluations = 1278 2556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.397 | 48.397 | 48.397 | 0.0 | 90.95 Neigh | 1.5385 | 1.5385 | 1.5385 | 0.0 | 2.89 Comm | 1.0345 | 1.0345 | 1.0345 | 0.0 | 1.94 Output | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.00 Modify | 0.019628 | 0.019628 | 0.019628 | 0.0 | 0.04 Other | | 2.222 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 131 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59316 -214.9683 -214.9683 38.002707 -47.853566 -47.426904 209.28859 -214.9683 0 59400 -214.97169 -214.97169 -0.82773335 -1.3527391 -0.90869656 -0.22176437 -214.97169 0 59500 -214.97173 -214.97173 -0.13835863 -0.11747046 -0.11457356 -0.18303189 -214.97173 0 59600 -214.97173 -214.97173 -0.042963177 -0.063165201 -0.16930646 0.10358213 -214.97173 0 59700 -214.97173 -214.97173 2.761358e-05 0.00012678444 9.2929355e-05 -0.00013687306 -214.97173 0 59800 -214.97173 -214.97173 5.3152006e-06 5.5213845e-06 1.2640887e-05 -2.2166699e-06 -214.97173 0 59900 -214.97173 -214.97173 7.2764369e-08 -8.6939566e-07 6.8695374e-07 4.0073503e-07 -214.97173 0 60000 -214.97173 -214.97173 -1.9243566e-09 4.3887782e-09 -6.1760826e-09 -3.9857655e-09 -214.97173 0 60092 -214.97173 -214.97173 -2.3908204e-10 6.1156819e-10 4.0274636e-09 -5.3562779e-09 -214.97173 0 Loop time of 32.1936 on 1 procs for 776 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.968299737 -214.971730601 -214.971730601 Force two-norm initial, final = 0.698439 2.11416e-11 Force max component initial, final = 0.651568 1.66707e-11 Final line search alpha, max atom move = 1 1.66707e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.493 | 29.493 | 29.493 | 0.0 | 91.61 Neigh | 0.78732 | 0.78732 | 0.78732 | 0.0 | 2.45 Comm | 0.48118 | 0.48118 | 0.48118 | 0.0 | 1.49 Output | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.00 Modify | 0.042605 | 0.042605 | 0.042605 | 0.0 | 0.13 Other | | 1.39 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 Neighbor list builds = 69 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60092 -214.88146 -214.88146 39.676565 -62.035734 -39.076359 220.14179 -214.88146 0 60100 -214.88424 -214.88424 5.9643884 -18.634915 44.583592 -8.055512 -214.88424 0 60200 -214.88508 -214.88508 2.0665424 3.7856695 -2.5816874 4.9956452 -214.88508 0 60300 -214.88511 -214.88511 0.2065273 0.51112132 -0.047582578 0.15604316 -214.88511 0 60400 -214.88511 -214.88511 0.25869727 -0.37347064 0.67816151 0.47140094 -214.88511 0 60500 -214.88511 -214.88511 0.09229101 0.034343893 0.10186405 0.14066508 -214.88511 0 60600 -214.88511 -214.88511 0.013066081 0.069933547 0.073393052 -0.10412836 -214.88511 0 60700 -214.88511 -214.88511 -0.03662194 -0.0052014477 -0.061505371 -0.043159001 -214.88511 0 60800 -214.88511 -214.88511 -0.0010735189 0.00079282423 0.0010151452 -0.005028526 -214.88511 0 60900 -214.88511 -214.88511 -0.0010252556 -0.00092180765 -0.0009652939 -0.0011886653 -214.88511 0 61000 -214.88511 -214.88511 0.00021849908 0.0003248252 0.00015226614 0.00017840591 -214.88511 0 61021 -214.88511 -214.88511 -2.1126974e-05 -0.00030136597 -8.3836932e-05 0.00032182198 -214.88511 0 Loop time of 38.8099 on 1 procs for 929 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.881460447 -214.885109828 -214.885109828 Force two-norm initial, final = 0.736806 1.40169e-06 Force max component initial, final = 0.685533 1.0019e-06 Final line search alpha, max atom move = 1 1.0019e-06 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.143 | 35.143 | 35.143 | 0.0 | 90.55 Neigh | 1.3541 | 1.3541 | 1.3541 | 0.0 | 3.49 Comm | 0.79426 | 0.79426 | 0.79426 | 0.0 | 2.05 Output | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.00 Modify | 0.0024261 | 0.0024261 | 0.0024261 | 0.0 | 0.01 Other | | 1.516 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75018 ave 75018 max 75018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75018 Ave neighs/atom = 646.707 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61021 -214.79627 -214.79627 39.290969 -70.702732 -31.111625 219.68726 -214.79627 0 61100 -214.79971 -214.79971 0.3781265 -13.195446 10.288891 4.0409342 -214.79971 0 61200 -214.79979 -214.79979 4.8770141 7.0881732 0.42450324 7.118366 -214.79979 0 61300 -214.7998 -214.7998 0.32649505 0.19734208 0.50907177 0.2730713 -214.7998 0 61400 -214.7998 -214.7998 0.016283529 0.18528332 -0.075559862 -0.060872867 -214.7998 0 61500 -214.7998 -214.7998 0.0052963781 0.047157654 -0.013479022 -0.017789497 -214.7998 0 61600 -214.7998 -214.7998 0.0058455063 0.015961771 0.062221116 -0.060646369 -214.7998 0 61700 -214.7998 -214.7998 0.0066684724 -0.015810043 0.01235801 0.023457451 -214.7998 0 61800 -214.7998 -214.7998 6.7048921e-05 0.00072536489 -0.00068637916 0.00016216103 -214.7998 0 61900 -214.7998 -214.7998 8.781951e-07 3.1953142e-08 -7.7258738e-08 2.6798909e-06 -214.7998 0 62000 -214.7998 -214.7998 7.9227153e-09 3.7154125e-08 -6.6378978e-08 5.2992999e-08 -214.7998 0 62001 -214.7998 -214.7998 -1.5022052e-08 -1.4637833e-07 1.6326845e-07 -6.195628e-08 -214.7998 0 Loop time of 40.7564 on 1 procs for 980 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.796265934 -214.799800618 -214.799800618 Force two-norm initial, final = 0.739298 8.3196e-10 Force max component initial, final = 0.684309 5.087e-10 Final line search alpha, max atom move = 1 5.087e-10 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.73 | 36.73 | 36.73 | 0.0 | 90.12 Neigh | 1.4031 | 1.4031 | 1.4031 | 0.0 | 3.44 Comm | 0.70044 | 0.70044 | 0.70044 | 0.0 | 1.72 Output | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.00 Modify | 0.022954 | 0.022954 | 0.022954 | 0.0 | 0.06 Other | | 1.899 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74962 ave 74962 max 74962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74962 Ave neighs/atom = 646.224 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62001 -214.71598 -214.71598 37.068209 -74.243102 -24.68029 210.12802 -214.71598 0 62100 -214.71911 -214.71911 3.9626575 -0.82626042 9.2757753 3.4384576 -214.71911 0 62200 -214.71913 -214.71913 -0.27005696 -0.49928894 0.1665861 -0.47746804 -214.71913 0 62300 -214.71913 -214.71913 -0.24058766 0.055026497 -0.3564698 -0.42031967 -214.71913 0 62400 -214.71913 -214.71913 -0.25701069 -0.33221123 -0.067894638 -0.37092619 -214.71913 0 62500 -214.71914 -214.71914 -0.11421028 -0.024226569 -0.19201612 -0.12638815 -214.71914 0 62600 -214.71914 -214.71914 -0.18254497 -0.17407144 -0.09430087 -0.27926259 -214.71914 0 62700 -214.71914 -214.71914 -0.085153591 -0.15648736 -0.040456004 -0.058517406 -214.71914 0 62800 -214.71914 -214.71914 -0.026059249 -0.020928409 -0.0099150998 -0.047334237 -214.71914 0 62900 -214.71914 -214.71914 0.0008723173 0.00069701098 0.00095681609 0.00096312482 -214.71914 0 62999 -214.71914 -214.71914 6.9205902e-06 5.079789e-06 9.867586e-06 5.8143957e-06 -214.71914 0 Loop time of 41.2095 on 1 procs for 998 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.715977219 -214.719135561 -214.719135561 Force two-norm initial, final = 0.711641 6.20916e-08 Force max component initial, final = 0.654719 3.07527e-08 Final line search alpha, max atom move = 1 3.07527e-08 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.668 | 37.668 | 37.668 | 0.0 | 91.41 Neigh | 1.1276 | 1.1276 | 1.1276 | 0.0 | 2.74 Comm | 0.66864 | 0.66864 | 0.66864 | 0.0 | 1.62 Output | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.00 Modify | 0.0025415 | 0.0025415 | 0.0025415 | 0.0 | 0.01 Other | | 1.742 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74934 ave 74934 max 74934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74934 Ave neighs/atom = 645.983 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62999 -214.6432 -214.6432 33.702134 -72.573466 -19.196694 192.87656 -214.6432 0 63000 -214.64342 -214.64342 -20.980206 -28.913985 -12.125826 -21.900808 -214.64342 0 63100 -214.64579 -214.64579 -1.2462553 -1.1329699 -1.7673586 -0.83843726 -214.64579 0 63200 -214.6458 -214.6458 0.36770278 0.55877245 0.31895917 0.22537673 -214.6458 0 63300 -214.6458 -214.6458 -0.068020229 -0.00068191468 0.061142104 -0.26452088 -214.6458 0 63400 -214.6458 -214.6458 0.18952511 0.29478247 0.11390273 0.15989013 -214.6458 0 63500 -214.6458 -214.6458 -0.0052489516 -0.0049722611 0.0014672852 -0.012241879 -214.6458 0 63600 -214.6458 -214.6458 7.3932651e-05 0.00011188536 0.00013912343 -2.9210834e-05 -214.6458 0 63700 -214.6458 -214.6458 1.3963159e-05 1.5176806e-05 3.1709452e-06 2.3541725e-05 -214.6458 0 63800 -214.6458 -214.6458 5.8302418e-09 5.7796643e-09 7.8701301e-09 3.840931e-09 -214.6458 0 63900 -214.6458 -214.6458 5.124814e-09 5.575497e-09 3.6150978e-09 6.1838472e-09 -214.6458 0 64000 -214.6458 -214.6458 1.3023885e-09 3.703756e-09 1.4326662e-09 -1.2292569e-09 -214.6458 0 64100 -214.6458 -214.6458 -7.725749e-09 -2.5732206e-09 -1.1135784e-08 -9.4682421e-09 -214.6458 0 64162 -214.6458 -214.6458 -4.3525529e-10 2.6893697e-10 -6.9518289e-10 -8.7951995e-10 -214.6458 0 Loop time of 47.4794 on 1 procs for 1163 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.643196797 -214.645801638 -214.645801638 Force two-norm initial, final = 0.656752 6.23709e-12 Force max component initial, final = 0.601136 2.7407e-12 Final line search alpha, max atom move = 1 2.7407e-12 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.958 | 43.958 | 43.958 | 0.0 | 92.58 Neigh | 0.84517 | 0.84517 | 0.84517 | 0.0 | 1.78 Comm | 0.69983 | 0.69983 | 0.69983 | 0.0 | 1.47 Output | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.00 Modify | 0.023429 | 0.023429 | 0.023429 | 0.0 | 0.05 Other | | 1.953 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64162 -214.57986 -214.57986 29.745979 -66.440081 -14.397591 170.07561 -214.57986 0 64200 -214.5817 -214.5817 19.339077 51.574003 3.3522211 3.0910059 -214.5817 0 64300 -214.58183 -214.58183 -0.90530909 -1.1246904 -0.97915553 -0.61208129 -214.58183 0 64400 -214.58184 -214.58184 0.071459652 -0.18310452 -0.13679911 0.53428259 -214.58184 0 64500 -214.58184 -214.58184 -0.1519366 -0.33919876 -0.23682456 0.12021351 -214.58184 0 64600 -214.58184 -214.58184 -0.019660436 0.027038089 0.097106615 -0.18312601 -214.58184 0 64700 -214.58184 -214.58184 0.010066926 -0.0068489941 -0.00039950735 0.037449281 -214.58184 0 64800 -214.58184 -214.58184 0.005237802 0.010202371 -0.007087207 0.012598242 -214.58184 0 64900 -214.58184 -214.58184 -6.2034805e-05 0.0005978791 -0.00029908188 -0.00048490164 -214.58184 0 65000 -214.58184 -214.58184 -2.5206383e-06 -3.3595024e-05 -3.51939e-05 6.1227009e-05 -214.58184 0 65100 -214.58184 -214.58184 -4.9250012e-07 1.2651619e-06 1.4572646e-06 -4.1999269e-06 -214.58184 0 65184 -214.58184 -214.58184 1.6273657e-12 -9.5040757e-10 5.4735424e-10 4.0793542e-10 -214.58184 0 Loop time of 41.8008 on 1 procs for 1022 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.579863599 -214.581842713 -214.581842713 Force two-norm initial, final = 0.581056 1.25812e-11 Force max component initial, final = 0.53021 2.9642e-12 Final line search alpha, max atom move = 1 2.9642e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.587 | 38.587 | 38.587 | 0.0 | 92.31 Neigh | 0.88752 | 0.88752 | 0.88752 | 0.0 | 2.12 Comm | 0.79414 | 0.79414 | 0.79414 | 0.0 | 1.90 Output | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.00 Modify | 0.022932 | 0.022932 | 0.022932 | 0.0 | 0.05 Other | | 1.509 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 Neighbor list builds = 75 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65184 -214.52744 -214.52744 24.900237 -56.543822 -10.501031 141.74556 -214.52744 0 65200 -214.52856 -214.52856 10.855474 7.1485075 10.046877 15.371037 -214.52856 0 65300 -214.5288 -214.5288 -0.79004632 0.26539185 -0.8214603 -1.8140705 -214.5288 0 65400 -214.5288 -214.5288 0.13220632 0.77431075 -0.024136115 -0.35355567 -214.5288 0 65500 -214.5288 -214.5288 0.011756024 0.057441806 -0.020332745 -0.001840989 -214.5288 0 65600 -214.5288 -214.5288 -0.00046455155 0.0047954278 -0.0018420156 -0.0043470668 -214.5288 0 65700 -214.5288 -214.5288 -0.00027301857 0.00026001709 6.912572e-05 -0.0011481985 -214.5288 0 65800 -214.5288 -214.5288 -2.9068539e-05 0.00014331953 -5.5610311e-05 -0.00017491483 -214.5288 0 65892 -214.5288 -214.5288 7.1348656e-07 -3.4052113e-06 1.9553603e-07 5.350135e-06 -214.5288 0 Loop time of 29.2974 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 = -214.527441236 -214.52880113 -214.52880113 Force two-norm initial, final = 0.485259 2.98139e-08 Force max component initial, final = 0.441995 1.66811e-08 Final line search alpha, max atom move = 1 1.66811e-08 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.652 | 26.652 | 26.652 | 0.0 | 90.97 Neigh | 0.9354 | 0.9354 | 0.9354 | 0.0 | 3.19 Comm | 0.44258 | 0.44258 | 0.44258 | 0.0 | 1.51 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.0018559 | 0.0018559 | 0.0018559 | 0.0 | 0.01 Other | | 1.265 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74642 ave 74642 max 74642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74642 Ave neighs/atom = 643.466 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65892 -214.48697 -214.48697 19.064266 -45.259961 -7.4043744 109.85713 -214.48697 0 65900 -214.48754 -214.48754 19.85809 -16.252367 43.188563 32.638074 -214.48754 0 66000 -214.48777 -214.48777 -1.3833705 1.5826817 2.1897966 -7.9225897 -214.48777 0 66100 -214.48778 -214.48778 -0.070945325 -0.014333596 -0.34984803 0.15134565 -214.48778 0 66200 -214.48778 -214.48778 -0.057499542 -0.42588468 0.22440853 0.028977523 -214.48778 0 66300 -214.48778 -214.48778 -0.00079963251 0.0094686786 0.0043829758 -0.016250552 -214.48778 0 66400 -214.48778 -214.48778 0.0097567679 0.013563343 0.0071492334 0.0085577267 -214.48778 0 66500 -214.48778 -214.48778 8.1521015e-06 -0.00022041134 0.00017792306 6.6944577e-05 -214.48778 0 66600 -214.48778 -214.48778 -1.8038591e-08 -1.9012537e-07 -3.1433468e-07 4.5034428e-07 -214.48778 0 66698 -214.48778 -214.48778 -3.8646874e-08 -1.9564753e-07 -7.0827792e-08 1.505347e-07 -214.48778 0 Loop time of 33.092 on 1 procs for 806 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.486965048 -214.487779296 -214.487779296 Force two-norm initial, final = 0.377624 1.05523e-09 Force max component initial, final = 0.342628 6.1037e-10 Final line search alpha, max atom move = 1 6.1037e-10 Iterations, force evaluations = 806 1611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.629 | 30.629 | 30.629 | 0.0 | 92.56 Neigh | 0.83812 | 0.83812 | 0.83812 | 0.0 | 2.53 Comm | 0.39079 | 0.39079 | 0.39079 | 0.0 | 1.18 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.00 Modify | 0.0021315 | 0.0021315 | 0.0021315 | 0.0 | 0.01 Other | | 1.231 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74610 ave 74610 max 74610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74610 Ave neighs/atom = 643.19 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66698 -214.45912 -214.45912 13.203792 -31.425835 -4.7148372 75.752047 -214.45912 0 66700 -214.45916 -214.45916 7.9394103 12.08815 10.225218 1.5048629 -214.45916 0 66800 -214.4595 -214.4595 -0.054276468 -0.7005822 -0.10378496 0.64153775 -214.4595 0 66900 -214.45951 -214.45951 -0.74215898 -0.52251803 -0.56439458 -1.1395643 -214.45951 0 67000 -214.45951 -214.45951 -0.76119881 -0.80782808 -1.0768027 -0.39896562 -214.45951 0 67100 -214.45951 -214.45951 0.047802429 0.02707927 0.056340801 0.059987214 -214.45951 0 67200 -214.45951 -214.45951 -0.0045435716 -0.0032463648 -0.0041110081 -0.0062733419 -214.45951 0 67300 -214.45951 -214.45951 -0.00041223335 -0.00019360761 -0.00061974032 -0.00042335213 -214.45951 0 67400 -214.45951 -214.45951 -2.2305021e-05 -4.9016631e-05 -1.4625499e-05 -3.2729345e-06 -214.45951 0 67467 -214.45951 -214.45951 8.8600141e-09 2.3501246e-07 2.8216665e-07 -4.9059906e-07 -214.45951 0 Loop time of 31.2838 on 1 procs for 769 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -214.459122692 -214.459512087 -214.459512087 Force two-norm initial, final = 0.260608 1.10078e-08 Force max component initial, final = 0.236296 2.45949e-09 Final line search alpha, max atom move = 0.5 1.22974e-09 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.974 | 28.974 | 28.974 | 0.0 | 92.62 Neigh | 0.49255 | 0.49255 | 0.49255 | 0.0 | 1.57 Comm | 0.43593 | 0.43593 | 0.43593 | 0.0 | 1.39 Output | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.00 Modify | 0.0019875 | 0.0019875 | 0.0019875 | 0.0 | 0.01 Other | | 1.379 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74578 ave 74578 max 74578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74578 Ave neighs/atom = 642.914 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 : 67467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67467 -214.44436 -214.44436 7.0235555 -16.716436 -2.4236187 40.210721 -214.44436 0 67500 -214.44447 -214.44447 -1.1379126 -0.55512619 -1.9331041 -0.92550748 -214.44447 0 67600 -214.44447 -214.44447 -0.40927645 -0.30579994 -0.37427045 -0.54775894 -214.44447 0 67700 -214.44448 -214.44448 0.33680743 0.060789705 0.56506095 0.38457163 -214.44448 0 67800 -214.44448 -214.44448 0.0014608452 -0.00072592608 0.00078177472 0.0043266868 -214.44448 0 67900 -214.44448 -214.44448 4.7685418e-06 -1.2696296e-06 -5.4267005e-07 1.6117925e-05 -214.44448 0 67971 -214.44448 -214.44448 9.7718123e-07 9.3199457e-07 9.2653607e-07 1.073013e-06 -214.44448 0 Loop time of 20.439 on 1 procs for 504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.444361252 -214.44447628 -214.44447628 Force two-norm initial, final = 0.138474 5.33924e-09 Force max component initial, final = 0.125445 3.34737e-09 Final line search alpha, max atom move = 1 3.34737e-09 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.932 | 18.932 | 18.932 | 0.0 | 92.63 Neigh | 0.25593 | 0.25593 | 0.25593 | 0.0 | 1.25 Comm | 0.36033 | 0.36033 | 0.36033 | 0.0 | 1.76 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.021719 | 0.021719 | 0.021719 | 0.0 | 0.11 Other | | 0.8685 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74590 ave 74590 max 74590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74590 Ave neighs/atom = 643.017 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 : 67971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67971 -214.44289 -214.44289 0.72926166 -1.8305019 -0.20642737 4.2247142 -214.44289 0 68000 -214.4429 -214.4429 0.079524837 0.22728548 0.05945999 -0.048170958 -214.4429 0 68100 -214.4429 -214.4429 -0.0081904098 -0.02339835 0.083368019 -0.084540898 -214.4429 0 68200 -214.4429 -214.4429 0.13179916 -0.037248081 0.19424229 0.23840327 -214.4429 0 68300 -214.4429 -214.4429 0.011829381 0.075925543 -0.021882011 -0.018555389 -214.4429 0 68400 -214.4429 -214.4429 0.028903231 0.02238169 0.024391649 0.039936354 -214.4429 0 68453 -214.4429 -214.4429 -0.0098533786 -0.0059979725 -0.012222833 -0.011339331 -214.4429 0 Loop time of 19.3018 on 1 procs for 482 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.442891223 -214.442899205 -214.442899205 Force two-norm initial, final = 0.0159032 5.53794e-05 Force max component initial, final = 0.0131805 3.81338e-05 Final line search alpha, max atom move = 1 3.81338e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.216 | 18.216 | 18.216 | 0.0 | 94.37 Neigh | 0.048718 | 0.048718 | 0.048718 | 0.0 | 0.25 Comm | 0.33817 | 0.33817 | 0.33817 | 0.0 | 1.75 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0012145 | 0.0012145 | 0.0012145 | 0.0 | 0.01 Other | | 0.6979 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74574 ave 74574 max 74574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74574 Ave neighs/atom = 642.879 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 : 68453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68453 -214.45473 -214.45473 -5.8918644 12.698925 1.7790403 -32.153558 -214.45473 0 68500 -214.4548 -214.4548 0.6313566 1.4169551 -0.40821028 0.88532498 -214.4548 0 68600 -214.4548 -214.4548 -0.019116273 -0.021293102 0.020009885 -0.0560656 -214.4548 0 68700 -214.4548 -214.4548 -0.0020392526 -0.02096994 -0.00013630267 0.014988484 -214.4548 0 68800 -214.4548 -214.4548 3.4598683e-05 -0.00028386445 7.8948792e-05 0.0003087117 -214.4548 0 68900 -214.4548 -214.4548 -2.8778183e-10 -5.0252579e-09 -9.2868297e-09 1.3448742e-08 -214.4548 0 69000 -214.4548 -214.4548 -1.841152e-08 -3.9044643e-10 4.7669128e-09 -5.9611026e-08 -214.4548 0 69100 -214.4548 -214.4548 2.547001e-09 3.3436892e-10 9.9438614e-09 -2.6372272e-09 -214.4548 0 69133 -214.4548 -214.4548 1.4422927e-09 7.2602753e-10 1.3583452e-09 2.2425053e-09 -214.4548 0 Loop time of 27.5065 on 1 procs for 680 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.454725678 -214.454800406 -214.454800406 Force two-norm initial, final = 0.109917 8.73104e-12 Force max component initial, final = 0.100316 6.99651e-12 Final line search alpha, max atom move = 1 6.99651e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.708 | 25.708 | 25.708 | 0.0 | 93.46 Neigh | 0.28452 | 0.28452 | 0.28452 | 0.0 | 1.03 Comm | 0.47222 | 0.47222 | 0.47222 | 0.0 | 1.72 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.022232 | 0.022232 | 0.022232 | 0.0 | 0.08 Other | | 1.02 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74622 ave 74622 max 74622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74622 Ave neighs/atom = 643.293 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69133 -214.47971 -214.47971 -11.360051 27.677251 4.2325388 -65.989943 -214.47971 0 69200 -214.48001 -214.48001 0.98016114 0.95525489 -2.1209678 4.1061963 -214.48001 0 69300 -214.48002 -214.48002 -0.11821691 -0.2350619 -0.14634692 0.026758104 -214.48002 0 69400 -214.48002 -214.48002 -0.15712739 0.034554598 -0.28080395 -0.22513281 -214.48002 0 69500 -214.48002 -214.48002 0.048666771 0.10586036 -0.2662891 0.30642906 -214.48002 0 69600 -214.48002 -214.48002 -0.0048860354 0.0081662523 -0.022368973 -0.00045538586 -214.48002 0 69621 -214.48002 -214.48002 0.00068157221 0.00019881658 0.00085585581 0.00099004424 -214.48002 0 Loop time of 19.9663 on 1 procs for 488 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 = -214.479713323 -214.480018032 -214.480018032 Force two-norm initial, final = 0.227429 6.26382e-06 Force max component initial, final = 0.205871 3.08883e-06 Final line search alpha, max atom move = 1 3.08883e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.567 | 18.567 | 18.567 | 0.0 | 92.99 Neigh | 0.30908 | 0.30908 | 0.30908 | 0.0 | 1.55 Comm | 0.29367 | 0.29367 | 0.29367 | 0.0 | 1.47 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0013137 | 0.0013137 | 0.0013137 | 0.0 | 0.01 Other | | 0.7954 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74630 ave 74630 max 74630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74630 Ave neighs/atom = 643.362 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69621 -214.51744 -214.51744 -17.698616 39.912485 6.5066013 -99.514934 -214.51744 0 69700 -214.51811 -214.51811 0.15608811 -0.41505503 -2.3065191 3.1898385 -214.51811 0 69800 -214.51813 -214.51813 -0.17491022 -0.83911454 0.2558873 0.058496589 -214.51813 0 69900 -214.51813 -214.51813 -0.0048689482 0.48897687 -0.18996834 -0.31361537 -214.51813 0 70000 -214.51813 -214.51813 -0.10539911 -0.12921249 -0.026738161 -0.16024668 -214.51813 0 70100 -214.51813 -214.51813 0.052649465 0.052852928 0.049524926 0.055570541 -214.51813 0 70200 -214.51813 -214.51813 -0.0036898938 -0.0013954503 -0.0083949221 -0.001279309 -214.51813 0 70300 -214.51813 -214.51813 0.00019007452 0.00010900343 0.00037064011 9.0580008e-05 -214.51813 0 70400 -214.51813 -214.51813 5.3587379e-09 2.0605663e-08 1.2405401e-08 -1.6934851e-08 -214.51813 0 70500 -214.51813 -214.51813 9.5200132e-09 5.146821e-08 7.3009817e-10 -2.3638269e-08 -214.51813 0 70600 -214.51813 -214.51813 6.670417e-10 -2.3370065e-09 -3.8686752e-10 4.7249991e-09 -214.51813 0 70637 -214.51813 -214.51813 5.9856332e-10 2.5167423e-10 -2.7822665e-10 1.8222424e-09 -214.51813 0 Loop time of 41.5264 on 1 procs for 1016 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.51744265 -214.518130311 -214.518130311 Force two-norm initial, final = 0.340725 6.86349e-12 Force max component initial, final = 0.31043 5.68479e-12 Final line search alpha, max atom move = 1 5.68479e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.333 | 38.333 | 38.333 | 0.0 | 92.31 Neigh | 0.77522 | 0.77522 | 0.77522 | 0.0 | 1.87 Comm | 0.71575 | 0.71575 | 0.71575 | 0.0 | 1.72 Output | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.00 Modify | 0.0027149 | 0.0027149 | 0.0027149 | 0.0 | 0.01 Other | | 1.699 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74682 ave 74682 max 74682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74682 Ave neighs/atom = 643.81 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70637 -214.56728 -214.56728 -22.721745 51.485948 9.6739426 -129.32513 -214.56728 0 70700 -214.56838 -214.56838 -3.8994716 -2.1737446 0.3991695 -9.9238396 -214.56838 0 70800 -214.56844 -214.56844 0.17764554 0.069319441 1.2118255 -0.74820827 -214.56844 0 70900 -214.56845 -214.56845 -0.79206972 -1.0033531 -0.18023022 -1.1926258 -214.56845 0 71000 -214.56846 -214.56846 -0.12058829 0.14748359 -0.46174407 -0.047504392 -214.56846 0 71100 -214.56846 -214.56846 -0.039463134 -0.14495782 0.10304093 -0.076472518 -214.56846 0 71200 -214.56846 -214.56846 -0.001143502 -0.00045482252 -0.00062099572 -0.0023546879 -214.56846 0 71300 -214.56846 -214.56846 -6.502818e-06 5.709098e-07 3.0639458e-07 -2.0385758e-05 -214.56846 0 71400 -214.56846 -214.56846 8.5427305e-08 -2.8588656e-06 -1.1844421e-07 3.2335917e-06 -214.56846 0 71500 -214.56846 -214.56846 -1.7885594e-08 -2.0604567e-08 -2.5274484e-08 -7.7777327e-09 -214.56846 0 71582 -214.56846 -214.56846 -3.6795445e-09 -4.5908807e-09 -7.1820797e-09 7.3432691e-10 -214.56846 0 Loop time of 39.6411 on 1 procs for 945 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.567276691 -214.568463329 -214.568463329 Force two-norm initial, final = 0.442622 2.69784e-11 Force max component initial, final = 0.403361 2.23976e-11 Final line search alpha, max atom move = 1 2.23976e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.543 | 35.543 | 35.543 | 0.0 | 89.66 Neigh | 1.6365 | 1.6365 | 1.6365 | 0.0 | 4.13 Comm | 0.77886 | 0.77886 | 0.77886 | 0.0 | 1.96 Output | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.00 Modify | 0.0024829 | 0.0024829 | 0.0024829 | 0.0 | 0.01 Other | | 1.68 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 Neighbor list builds = 140 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71582 -214.62826 -214.62826 -27.375342 60.827102 12.866831 -155.81996 -214.62826 0 71600 -214.62971 -214.62971 1.5246961 6.2990858 -3.8016003 2.0766028 -214.62971 0 71700 -214.62999 -214.62999 -1.2548058 -0.9063041 -1.0908454 -1.7672679 -214.62999 0 71800 -214.63002 -214.63002 -0.50681786 -1.3867403 -0.45145752 0.31774427 -214.63002 0 71900 -214.63002 -214.63002 -0.015699041 0.01574322 -0.05358268 -0.0092576621 -214.63002 0 72000 -214.63002 -214.63002 -0.0016488637 -0.00037643247 0.003955105 -0.0085252635 -214.63002 0 72027 -214.63002 -214.63002 -0.0020385686 -0.0025240852 -0.0018772306 -0.0017143901 -214.63002 0 Loop time of 19.0025 on 1 procs for 445 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.628257931 -214.630017826 -214.630017826 Force two-norm initial, final = 0.532218 1.16756e-05 Force max component initial, final = 0.485905 7.8677e-06 Final line search alpha, max atom move = 1 7.8677e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.82 | 16.82 | 16.82 | 0.0 | 88.51 Neigh | 1.1562 | 1.1562 | 1.1562 | 0.0 | 6.08 Comm | 0.2122 | 0.2122 | 0.2122 | 0.0 | 1.12 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0011926 | 0.0011926 | 0.0011926 | 0.0 | 0.01 Other | | 0.8126 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72027 -214.69901 -214.69901 -31.235806 67.276083 17.11733 -178.10083 -214.69901 0 72100 -214.70128 -214.70128 -1.0549551 2.1579664 -4.0334356 -1.2893961 -214.70128 0 72200 -214.70136 -214.70136 0.54457629 0.94816866 -0.003987638 0.68954786 -214.70136 0 72300 -214.70136 -214.70136 -0.22430002 0.19667534 -0.27257561 -0.59699979 -214.70136 0 72400 -214.70136 -214.70136 -0.35622198 -0.67804664 -0.33743079 -0.0531885 -214.70136 0 72500 -214.70136 -214.70136 0.050305638 0.073165367 0.03615679 0.041594759 -214.70136 0 72600 -214.70136 -214.70136 0.053678906 -0.10237306 0.14360897 0.11980081 -214.70136 0 72700 -214.70136 -214.70136 0.023853988 0.097207034 -0.0087612844 -0.016883786 -214.70136 0 72800 -214.70136 -214.70136 -3.1358386e-05 0.01448317 -0.01981921 0.0052419652 -214.70136 0 72879 -214.70136 -214.70136 -7.8867365e-06 -0.0011673077 0.0013951307 -0.0002514832 -214.70136 0 Loop time of 35.6124 on 1 procs for 852 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.69900983 -214.701364972 -214.701364972 Force two-norm initial, final = 0.606447 5.74411e-06 Force max component initial, final = 0.555259 4.3487e-06 Final line search alpha, max atom move = 1 4.3487e-06 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.091 | 32.091 | 32.091 | 0.0 | 90.11 Neigh | 1.4349 | 1.4349 | 1.4349 | 0.0 | 4.03 Comm | 0.58207 | 0.58207 | 0.58207 | 0.0 | 1.63 Output | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.00 Modify | 0.0022938 | 0.0022938 | 0.0022938 | 0.0 | 0.01 Other | | 1.502 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74950 ave 74950 max 74950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74950 Ave neighs/atom = 646.121 Neighbor list builds = 122 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72879 -214.77769 -214.77769 -34.128453 69.871859 22.108836 -194.36605 -214.77769 0 72900 -214.78011 -214.78011 1.1160477 -0.58228614 -7.64402 11.574449 -214.78011 0 73000 -214.78054 -214.78054 0.41538593 0.48981257 0.55315201 0.20319321 -214.78054 0 73100 -214.78057 -214.78057 -0.36273769 -0.94621737 -0.0083204628 -0.13367525 -214.78057 0 73200 -214.78057 -214.78057 0.31215153 -0.20196144 0.43615921 0.70225683 -214.78057 0 73300 -214.78057 -214.78057 -0.011621017 -0.018467062 -0.003642052 -0.012753938 -214.78057 0 73400 -214.78057 -214.78057 -0.0035540071 0.0011701391 -0.0082588444 -0.0035733159 -214.78057 0 73500 -214.78057 -214.78057 -0.00012571595 -0.00010075865 -0.0010080661 0.00073167693 -214.78057 0 73514 -214.78057 -214.78057 -0.0001284635 0.00027457468 5.9108785e-05 -0.00071907398 -214.78057 0 Loop time of 27.0555 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.777687433 -214.780573501 -214.780573501 Force two-norm initial, final = 0.659156 2.4101e-06 Force max component initial, final = 0.605813 2.24172e-06 Final line search alpha, max atom move = 1 2.24172e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.788 | 23.788 | 23.788 | 0.0 | 87.92 Neigh | 1.5338 | 1.5338 | 1.5338 | 0.0 | 5.67 Comm | 0.58378 | 0.58378 | 0.58378 | 0.0 | 2.16 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.00 Modify | 0.0016804 | 0.0016804 | 0.0016804 | 0.0 | 0.01 Other | | 1.148 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75010 ave 75010 max 75010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75010 Ave neighs/atom = 646.638 Neighbor list builds = 124 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73514 -214.86182 -214.86182 -36.436935 67.333775 27.636183 -204.28076 -214.86182 0 73600 -214.86504 -214.86504 1.5001611 4.6426187 -6.0710746 5.9289392 -214.86504 0 73700 -214.8651 -214.8651 0.05735431 -0.56659472 1.0627598 -0.32410217 -214.8651 0 73800 -214.86511 -214.86511 0.20873518 0.37103884 0.30851165 -0.053344951 -214.86511 0 73900 -214.86511 -214.86511 -0.0025976472 -0.001097751 -0.00094711406 -0.0057480765 -214.86511 0 74000 -214.86511 -214.86511 0.0029484583 0.0030214226 0.0027652964 0.0030586559 -214.86511 0 74100 -214.86511 -214.86511 1.2757204e-05 7.8883002e-07 9.4593701e-06 2.8023412e-05 -214.86511 0 74200 -214.86511 -214.86511 -6.6239547e-09 -1.4599597e-06 7.9208008e-07 6.4800775e-07 -214.86511 0 74294 -214.86511 -214.86511 4.8939212e-09 -1.5826096e-08 1.392424e-08 1.658362e-08 -214.86511 0 Loop time of 32.5488 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.861822054 -214.865105499 -214.865105499 Force two-norm initial, final = 0.688327 1.51051e-10 Force max component initial, final = 0.636542 5.16871e-11 Final line search alpha, max atom move = 1 5.16871e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.476 | 29.476 | 29.476 | 0.0 | 90.56 Neigh | 1.1727 | 1.1727 | 1.1727 | 0.0 | 3.60 Comm | 0.49011 | 0.49011 | 0.49011 | 0.0 | 1.51 Output | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.00 Modify | 0.022393 | 0.022393 | 0.022393 | 0.0 | 0.07 Other | | 1.388 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75034 ave 75034 max 75034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75034 Ave neighs/atom = 646.845 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74294 -214.94834 -214.94834 -37.114154 60.38525 34.510335 -206.23805 -214.94834 0 74300 -214.95054 -214.95054 -10.417235 -1.4183309 -31.453283 1.6199088 -214.95054 0 74400 -214.95175 -214.95175 3.7880441 0.55525588 7.7902495 3.0186268 -214.95175 0 74500 -214.95178 -214.95178 -0.36537529 -0.52217355 -0.60241597 0.028463654 -214.95178 0 74600 -214.95178 -214.95178 0.076352269 0.065116063 0.089013229 0.074927515 -214.95178 0 74700 -214.95179 -214.95179 -0.0089827344 0.0072280982 -0.037420075 0.0032437734 -214.95179 0 74800 -214.95179 -214.95179 -6.470385e-05 0.00096277967 6.1548511e-05 -0.0012184397 -214.95179 0 74842 -214.95179 -214.95179 -2.6794444e-06 1.0661311e-05 -3.5322758e-05 1.6623113e-05 -214.95179 0 Loop time of 23.4697 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.948335395 -214.951785155 -214.951785155 Force two-norm initial, final = 0.691021 1.81945e-07 Force max component initial, final = 0.642459 1.10004e-07 Final line search alpha, max atom move = 1 1.10004e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.868 | 20.868 | 20.868 | 0.0 | 88.91 Neigh | 1.329 | 1.329 | 1.329 | 0.0 | 5.66 Comm | 0.28292 | 0.28292 | 0.28292 | 0.0 | 1.21 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.00 Modify | 0.0014567 | 0.0014567 | 0.0014567 | 0.0 | 0.01 Other | | 0.9879 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 Neighbor list builds = 115 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74842 -215.03349 -215.03349 -36.129663 48.476263 42.349323 -199.21457 -215.03349 0 74900 -215.03665 -215.03665 -3.3414401 -8.4568935 -5.3718939 3.8044671 -215.03665 0 75000 -215.03681 -215.03681 -0.053775209 -0.44215908 0.54312794 -0.26229448 -215.03681 0 75100 -215.03681 -215.03681 0.14889876 0.27780493 0.078307717 0.090583633 -215.03681 0 75200 -215.03681 -215.03681 -0.022794041 -0.0056386018 -0.032947473 -0.029796047 -215.03681 0 75300 -215.03681 -215.03681 0.0099797219 0.010241402 0.013367627 0.0063301368 -215.03681 0 75400 -215.03681 -215.03681 0.0055030562 0.0052957421 0.0036702433 0.0075431831 -215.03681 0 75500 -215.03681 -215.03681 0.00016143572 0.000201765 0.00016270509 0.00011983707 -215.03681 0 75600 -215.03681 -215.03681 9.3117081e-08 -1.7871506e-07 4.1911172e-07 3.8954585e-08 -215.03681 0 75700 -215.03681 -215.03681 1.7269265e-09 3.7508451e-09 1.6294485e-09 -1.9951413e-10 -215.03681 0 Loop time of 35.9274 on 1 procs for 858 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.033485818 -215.036809967 -215.036809967 Force two-norm initial, final = 0.664875 1.38091e-11 Force max component initial, final = 0.620406 1.16753e-11 Final line search alpha, max atom move = 1 1.16753e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.493 | 32.493 | 32.493 | 0.0 | 90.44 Neigh | 1.3525 | 1.3525 | 1.3525 | 0.0 | 3.76 Comm | 0.5829 | 0.5829 | 0.5829 | 0.0 | 1.62 Output | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.00 Modify | 0.002352 | 0.002352 | 0.002352 | 0.0 | 0.01 Other | | 1.497 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75700 -215.11309 -215.11309 -33.197264 31.722394 51.438414 -182.7526 -215.11309 0 75800 -215.11596 -215.11596 -0.88517734 -0.081844077 -3.5571109 0.98342294 -215.11596 0 75900 -215.11598 -215.11598 0.16647362 0.10500711 -0.14803192 0.54244568 -215.11598 0 76000 -215.11598 -215.11598 0.20256218 0.51511072 0.013976559 0.078599278 -215.11598 0 76100 -215.11598 -215.11598 0.03560138 0.027668425 0.041519497 0.037616217 -215.11598 0 76200 -215.11598 -215.11598 -0.032320146 0.052145096 -0.016417502 -0.13268803 -215.11598 0 76300 -215.11598 -215.11598 0.0016566612 0.0034403796 0.00031906886 0.0012105352 -215.11598 0 76400 -215.11598 -215.11598 -0.0010040754 -0.0033091243 -0.0050786635 0.0053755615 -215.11598 0 76500 -215.11598 -215.11598 -0.0014836947 0.00044435833 -0.0028656745 -0.002029768 -215.11598 0 76600 -215.11598 -215.11598 0.00013890603 0.0013328234 -2.3488663e-05 -0.00089261666 -215.11598 0 76700 -215.11598 -215.11598 0.0003284402 0.00043374957 0.0004681954 8.3375611e-05 -215.11598 0 76800 -215.11598 -215.11598 1.4893095e-06 0.0001611741 0.00019167875 -0.00034838492 -215.11598 0 76822 -215.11598 -215.11598 -1.7469928e-06 -1.7650736e-06 -1.6292753e-06 -1.8466296e-06 -215.11598 0 Loop time of 46.2384 on 1 procs for 1122 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.113088346 -215.115981626 -215.115981626 Force two-norm initial, final = 0.611366 7.99532e-08 Force max component initial, final = 0.56899 2.05321e-08 Final line search alpha, max atom move = 0.5 1.02661e-08 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.034 | 43.034 | 43.034 | 0.0 | 93.07 Neigh | 0.83638 | 0.83638 | 0.83638 | 0.0 | 1.81 Comm | 0.67977 | 0.67977 | 0.67977 | 0.0 | 1.47 Output | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.00 Modify | 0.0030258 | 0.0030258 | 0.0030258 | 0.0 | 0.01 Other | | 1.685 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 79 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 : 76822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76822 -215.18284 -215.18284 -28.783149 10.746181 60.339399 -157.43503 -215.18284 0 76900 -215.18497 -215.18497 4.2794214 16.72128 3.2780142 -7.1610299 -215.18497 0 77000 -215.18505 -215.18505 -0.48976911 -0.51623865 -0.78585376 -0.16721491 -215.18505 0 77100 -215.18505 -215.18505 -0.24232385 0.070627372 -0.42398331 -0.3736156 -215.18505 0 77200 -215.18506 -215.18506 -0.2936262 0.25302563 -1.9203599 0.78645573 -215.18506 0 77300 -215.18506 -215.18506 0.099444375 0.054704756 0.15573731 0.087891058 -215.18506 0 77400 -215.18506 -215.18506 -0.028226043 0.040777153 -0.055902232 -0.069553049 -215.18506 0 77500 -215.18506 -215.18506 -0.040101379 0.0050117217 -0.056808948 -0.068506911 -215.18506 0 77600 -215.18506 -215.18506 -0.0013664707 0.0023560081 -0.0026797701 -0.0037756502 -215.18506 0 77659 -215.18506 -215.18506 -0.00085138298 -0.0015848656 -0.0013090396 0.0003397562 -215.18506 0 Loop time of 35.3207 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 = -215.182839504 -215.185059422 -215.185059422 Force two-norm initial, final = 0.536332 1.04999e-05 Force max component initial, final = 0.490051 4.93187e-06 Final line search alpha, max atom move = 1 4.93187e-06 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.694 | 31.694 | 31.694 | 0.0 | 89.73 Neigh | 1.6453 | 1.6453 | 1.6453 | 0.0 | 4.66 Comm | 0.50605 | 0.50605 | 0.50605 | 0.0 | 1.43 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.0021615 | 0.0021615 | 0.0021615 | 0.0 | 0.01 Other | | 1.473 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 137 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77659 -215.23892 -215.23892 -22.600722 -12.356036 69.383449 -124.82958 -215.23892 0 77700 -215.24024 -215.24024 5.5888486 15.982222 13.489985 -12.705661 -215.24024 0 77800 -215.24036 -215.24036 2.142357 2.9337086 1.7162405 1.7771218 -215.24036 0 77900 -215.24037 -215.24037 0.16644995 -0.02750337 0.3717295 0.15512372 -215.24037 0 78000 -215.24037 -215.24037 0.11406505 0.055378461 0.29500573 -0.0081890269 -215.24037 0 78100 -215.24037 -215.24037 0.0038169633 0.11789243 -0.065238125 -0.041203413 -215.24037 0 78200 -215.24037 -215.24037 0.0035093331 -0.025221184 -0.14268094 0.17843013 -215.24037 0 78300 -215.24037 -215.24037 -0.0040133164 -0.00068601694 -0.0040342549 -0.0073196775 -215.24037 0 78400 -215.24037 -215.24037 0.00067378141 0.00108639 0.0044284398 -0.0034934856 -215.24037 0 78500 -215.24037 -215.24037 0.0010223991 -0.0074250204 0.0045289422 0.0059632755 -215.24037 0 78504 -215.24037 -215.24037 0.00097003645 0.0060225024 4.5970091e-05 -0.0031583631 -215.24037 0 Loop time of 34.8081 on 1 procs for 845 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.238918608 -215.240367571 -215.240367571 Force two-norm initial, final = 0.454057 2.12877e-05 Force max component initial, final = 0.388483 1.87405e-05 Final line search alpha, max atom move = 1 1.87405e-05 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.922 | 31.922 | 31.922 | 0.0 | 91.71 Neigh | 0.85269 | 0.85269 | 0.85269 | 0.0 | 2.45 Comm | 0.65729 | 0.65729 | 0.65729 | 0.0 | 1.89 Output | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.00 Modify | 0.022711 | 0.022711 | 0.022711 | 0.0 | 0.07 Other | | 1.353 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74970 ave 74970 max 74970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74970 Ave neighs/atom = 646.293 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78504 -215.27866 -215.27866 -16.267686 -37.570623 76.578874 -87.81131 -215.27866 0 78600 -215.27942 -215.27942 0.25036131 -0.019292751 3.4141911 -2.6438144 -215.27942 0 78700 -215.27942 -215.27942 -0.095174239 -0.2288118 -0.059539677 0.0028287567 -215.27942 0 78800 -215.27942 -215.27942 -0.2021297 -0.08588833 -0.27773527 -0.24276549 -215.27942 0 78900 -215.27942 -215.27942 4.3356473e-05 0.0020674061 0.00041902171 -0.0023563583 -215.27942 0 79000 -215.27942 -215.27942 -0.015384905 -0.014821024 -0.018671297 -0.012662395 -215.27942 0 79100 -215.27942 -215.27942 0.0004251888 -0.0012729843 -0.00013048842 0.0026790391 -215.27942 0 79174 -215.27942 -215.27942 -0.0002503384 -0.00032368078 -0.00015667409 -0.00027066032 -215.27942 0 Loop time of 27.6388 on 1 procs for 670 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.2786605 -215.279423173 -215.279423173 Force two-norm initial, final = 0.385632 2.6984e-06 Force max component initial, final = 0.273238 1.00723e-06 Final line search alpha, max atom move = 1 1.00723e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.167 | 25.167 | 25.167 | 0.0 | 91.06 Neigh | 0.65278 | 0.65278 | 0.65278 | 0.0 | 2.36 Comm | 0.40779 | 0.40779 | 0.40779 | 0.0 | 1.48 Output | 0.016658 | 0.016658 | 0.016658 | 0.0 | 0.06 Modify | 0.0017452 | 0.0017452 | 0.0017452 | 0.0 | 0.01 Other | | 1.392 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74978 ave 74978 max 74978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74978 Ave neighs/atom = 646.362 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79174 -215.30114 -215.30114 -9.2957569 -60.385602 81.85979 -49.361458 -215.30114 0 79200 -215.30142 -215.30142 8.4176172 4.2329125 17.634639 3.3853004 -215.30142 0 79300 -215.30144 -215.30144 0.049785424 -0.044593498 -0.003969515 0.19791929 -215.30144 0 79400 -215.30144 -215.30144 -0.16408523 -0.20899215 -0.073611106 -0.20965243 -215.30144 0 79500 -215.30144 -215.30144 0.032537587 0.050371443 -0.035134312 0.082375629 -215.30144 0 79600 -215.30144 -215.30144 0.0034098442 0.0030143658 0.0028972732 0.0043178937 -215.30144 0 79700 -215.30144 -215.30144 -8.1820359e-05 -8.8151279e-05 -7.2547857e-05 -8.4761941e-05 -215.30144 0 79800 -215.30144 -215.30144 -2.6334934e-07 -1.3378432e-05 1.6302256e-05 -3.7138724e-06 -215.30144 0 79900 -215.30144 -215.30144 4.6114874e-09 8.1465805e-07 -4.7657136e-07 -3.2425222e-07 -215.30144 0 80000 -215.30144 -215.30144 1.3450427e-08 1.0164023e-08 1.232204e-08 1.7865218e-08 -215.30144 0 80100 -215.30144 -215.30144 2.0985576e-09 1.1926525e-09 1.6013512e-09 3.501669e-09 -215.30144 0 80200 -215.30144 -215.30144 5.8106358e-09 8.0366348e-09 6.4467226e-09 2.9485499e-09 -215.30144 0 80230 -215.30144 -215.30144 -2.8238017e-09 -3.8177193e-09 -2.591407e-09 -2.0622788e-09 -215.30144 0 Loop time of 42.7741 on 1 procs for 1056 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.301137383 -215.301443184 -215.301443184 Force two-norm initial, final = 0.353468 2.06853e-11 Force max component initial, final = 0.254694 1.18807e-11 Final line search alpha, max atom move = 1 1.18807e-11 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.819 | 39.819 | 39.819 | 0.0 | 93.09 Neigh | 0.44511 | 0.44511 | 0.44511 | 0.0 | 1.04 Comm | 0.63404 | 0.63404 | 0.63404 | 0.0 | 1.48 Output | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.00 Modify | 0.019097 | 0.019097 | 0.019097 | 0.0 | 0.04 Other | | 1.856 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80230 -215.30736 -215.30736 -2.6690469 -79.260681 84.774447 -13.520907 -215.30736 0 80300 -215.30747 -215.30747 0.34478609 -0.2112574 1.1603889 0.085226748 -215.30747 0 80400 -215.30748 -215.30748 0.0019531019 -0.033016992 0.065922213 -0.027045915 -215.30748 0 80500 -215.30748 -215.30748 0.1167981 0.26707131 0.034047332 0.049275657 -215.30748 0 80600 -215.30748 -215.30748 0.01088356 0.11377474 -0.0050351695 -0.076088893 -215.30748 0 80700 -215.30748 -215.30748 -0.0012565368 0.00062803742 -0.0028234293 -0.0015742184 -215.30748 0 80800 -215.30748 -215.30748 1.0163914e-05 6.1852617e-06 1.1015532e-05 1.3290947e-05 -215.30748 0 80900 -215.30748 -215.30748 -4.0078007e-07 -2.6953198e-07 -6.6940901e-07 -2.6339921e-07 -215.30748 0 81000 -215.30748 -215.30748 -1.1774326e-06 -1.3375799e-06 -1.0304661e-06 -1.1642519e-06 -215.30748 0 81100 -215.30748 -215.30748 6.4241883e-10 5.6238752e-10 4.1328668e-09 -2.7679978e-09 -215.30748 0 81165 -215.30748 -215.30748 3.5509889e-10 8.6452674e-10 5.0903647e-10 -3.0826654e-10 -215.30748 0 Loop time of 37.6674 on 1 procs for 935 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.307355779 -215.307475575 -215.307475575 Force two-norm initial, final = 0.363685 3.98175e-12 Force max component initial, final = 0.263747 2.69061e-12 Final line search alpha, max atom move = 1 2.69061e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.417 | 35.417 | 35.417 | 0.0 | 94.03 Neigh | 0.14587 | 0.14587 | 0.14587 | 0.0 | 0.39 Comm | 0.59288 | 0.59288 | 0.59288 | 0.0 | 1.57 Output | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.00 Modify | 0.0024815 | 0.0024815 | 0.0024815 | 0.0 | 0.01 Other | | 1.508 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 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 : 81165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81165 -215.3005 -215.3005 3.0031971 -0.55027316 -6.1650258 15.72489 -215.3005 0 81200 -215.30052 -215.30052 0.019883823 -1.4064828 0.27084347 1.1952908 -215.30052 0 81300 -215.30052 -215.30052 -0.023639052 -0.14876005 -0.024647578 0.10249047 -215.30052 0 81400 -215.30052 -215.30052 -0.0076300499 0.0015705865 0.052652202 -0.077112938 -215.30052 0 81500 -215.30052 -215.30052 -0.0010479274 -0.0060494986 -0.003824509 0.0067302253 -215.30052 0 81600 -215.30052 -215.30052 0.00023048574 -0.00037645023 0.00079705529 0.00027085215 -215.30052 0 81700 -215.30052 -215.30052 2.6671804e-07 3.0332814e-07 -8.6535506e-08 5.8336149e-07 -215.30052 0 81766 -215.30052 -215.30052 5.9611518e-09 5.3250112e-09 8.4087469e-09 4.1496974e-09 -215.30052 0 Loop time of 24.2067 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.300495064 -215.300518174 -215.300518174 Force two-norm initial, final = 0.053666 4.15737e-11 Force max component initial, final = 0.0489219 2.61618e-11 Final line search alpha, max atom move = 1 2.61618e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.769 | 22.769 | 22.769 | 0.0 | 94.06 Neigh | 0.11365 | 0.11365 | 0.11365 | 0.0 | 0.47 Comm | 0.52783 | 0.52783 | 0.52783 | 0.0 | 2.18 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.021975 | 0.021975 | 0.021975 | 0.0 | 0.09 Other | | 0.7737 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 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 : 81766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81766 -215.29157 -215.29157 4.1638252 -90.295869 82.276439 20.510905 -215.29157 0 81800 -215.29172 -215.29172 0.27777266 0.80215734 -0.55592128 0.58708193 -215.29172 0 81900 -215.29172 -215.29172 0.36517086 0.14180913 0.14899265 0.80471081 -215.29172 0 82000 -215.29172 -215.29172 -0.051690876 -0.098519868 -0.2280748 0.17152204 -215.29172 0 82100 -215.29172 -215.29172 -0.11875568 -0.069853303 0.055176161 -0.34158989 -215.29172 0 82200 -215.29172 -215.29172 -0.0032544777 -0.022543577 0.019043483 -0.0062633391 -215.29172 0 82300 -215.29172 -215.29172 -3.5048255e-05 -0.00031347843 0.00010584842 0.00010248525 -215.29172 0 82400 -215.29172 -215.29172 -6.192497e-07 -5.7014974e-06 2.6792976e-06 1.1644508e-06 -215.29172 0 82500 -215.29172 -215.29172 -6.1768511e-10 -1.3011493e-07 5.9102811e-08 6.9159066e-08 -215.29172 0 82533 -215.29172 -215.29172 6.2505406e-08 1.3253939e-07 3.0244936e-08 2.4731891e-08 -215.29172 0 Loop time of 31.096 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.291574058 -215.291720417 -215.291720417 Force two-norm initial, final = 0.385659 4.3153e-10 Force max component initial, final = 0.280926 4.1253e-10 Final line search alpha, max atom move = 1 4.1253e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.068 | 29.068 | 29.068 | 0.0 | 93.48 Neigh | 0.28898 | 0.28898 | 0.28898 | 0.0 | 0.93 Comm | 0.45441 | 0.45441 | 0.45441 | 0.0 | 1.46 Output | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.00 Modify | 0.022443 | 0.022443 | 0.022443 | 0.0 | 0.07 Other | | 1.262 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74426 ave 74426 max 74426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74426 Ave neighs/atom = 641.603 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 : 82533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82533 -215.27324 -215.27324 7.4201981 -96.700753 77.836477 41.124871 -215.27324 0 82600 -215.27349 -215.27349 -0.26575408 -2.5485861 3.4212278 -1.6699039 -215.27349 0 82700 -215.2735 -215.2735 -0.14216424 -0.47020785 -0.046946594 0.090661708 -215.2735 0 82800 -215.2735 -215.2735 -0.15211361 -0.39938668 -0.16569397 0.10873983 -215.2735 0 82900 -215.2735 -215.2735 -0.043483007 0.032066358 0.097258099 -0.25977348 -215.2735 0 82955 -215.2735 -215.2735 0.0047255511 0.0061420311 0.0062870767 0.0017475455 -215.2735 0 Loop time of 17.4806 on 1 procs for 422 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.273238201 -215.273498448 -215.273498448 Force two-norm initial, final = 0.407865 4.22161e-05 Force max component initial, final = 0.30086 1.95547e-05 Final line search alpha, max atom move = 1 1.95547e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.853 | 15.853 | 15.853 | 0.0 | 90.69 Neigh | 0.51363 | 0.51363 | 0.51363 | 0.0 | 2.94 Comm | 0.28862 | 0.28862 | 0.28862 | 0.0 | 1.65 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.01 Other | | 0.8244 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74238 ave 74238 max 74238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74238 Ave neighs/atom = 639.983 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 : 82955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82955 -215.24957 -215.24957 10.358232 -94.278857 70.553712 54.799839 -215.24957 0 83000 -215.24991 -215.24991 4.5272769 2.5981393 8.1718815 2.8118098 -215.24991 0 83100 -215.24992 -215.24992 -0.56838063 0.4313447 -1.7648798 -0.37160677 -215.24992 0 83200 -215.24992 -215.24992 -0.079816331 -0.48657621 0.49148743 -0.24436022 -215.24992 0 83300 -215.24992 -215.24992 0.35108983 0.69319888 0.23597893 0.12409167 -215.24992 0 83400 -215.24992 -215.24992 0.021043333 0.052575821 -0.066647332 0.077201511 -215.24992 0 83500 -215.24992 -215.24992 0.00058167375 -0.00040862659 0.0012756502 0.00087799765 -215.24992 0 83600 -215.24992 -215.24992 3.9304758e-06 -2.2219108e-06 1.4263012e-05 -2.4967413e-07 -215.24992 0 83700 -215.24992 -215.24992 -6.5203343e-07 -5.2399002e-07 -7.222052e-07 -7.0990506e-07 -215.24992 0 83794 -215.24992 -215.24992 3.3763969e-09 2.4176329e-09 2.6407347e-09 5.0708232e-09 -215.24992 0 Loop time of 34.1097 on 1 procs for 839 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.249570844 -215.249921901 -215.249921901 Force two-norm initial, final = 0.405797 2.41479e-11 Force max component initial, final = 0.293338 1.57757e-11 Final line search alpha, max atom move = 1 1.57757e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.896 | 31.896 | 31.896 | 0.0 | 93.51 Neigh | 0.40138 | 0.40138 | 0.40138 | 0.0 | 1.18 Comm | 0.50413 | 0.50413 | 0.50413 | 0.0 | 1.48 Output | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.00 Modify | 0.0021768 | 0.0021768 | 0.0021768 | 0.0 | 0.01 Other | | 1.306 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74206 ave 74206 max 74206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74206 Ave neighs/atom = 639.707 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 : 83794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83794 -215.22448 -215.22448 10.630542 -86.379373 60.719206 57.551792 -215.22448 0 83800 -215.22474 -215.22474 2.2722134 1.3537955 8.2488148 -2.78597 -215.22474 0 83900 -215.22484 -215.22484 0.13654248 0.27616874 0.20118381 -0.067725117 -215.22484 0 84000 -215.22484 -215.22484 0.072361577 0.15812819 0.018107117 0.04084942 -215.22484 0 84100 -215.22484 -215.22484 0.03025164 0.17567437 0.060515077 -0.14543453 -215.22484 0 84200 -215.22484 -215.22484 -0.0065145863 0.048380969 -0.029058714 -0.038866015 -215.22484 0 84300 -215.22484 -215.22484 -0.00023692545 -0.00010104377 -0.00020873695 -0.00040099562 -215.22484 0 84400 -215.22484 -215.22484 -3.3604729e-07 -1.7862893e-06 1.3865645e-06 -6.0841705e-07 -215.22484 0 84500 -215.22484 -215.22484 -1.6722802e-07 -1.735465e-07 -1.7822032e-07 -1.4991725e-07 -215.22484 0 84600 -215.22484 -215.22484 -7.1533876e-10 3.1977126e-11 -5.0435546e-09 2.8655612e-09 -215.22484 0 84700 -215.22484 -215.22484 1.576023e-10 3.1578597e-10 1.4404095e-10 1.2979986e-11 -215.22484 0 84759 -215.22484 -215.22484 2.4008759e-10 2.9073203e-10 3.7293327e-11 3.9223742e-10 -215.22484 0 Loop time of 39.3384 on 1 procs for 965 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.224482361 -215.224841906 -215.224841906 Force two-norm initial, final = 0.376219 2.10993e-12 Force max component initial, final = 0.268776 1.22035e-12 Final line search alpha, max atom move = 1 1.22035e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.652 | 36.652 | 36.652 | 0.0 | 93.17 Neigh | 0.5686 | 0.5686 | 0.5686 | 0.0 | 1.45 Comm | 0.54412 | 0.54412 | 0.54412 | 0.0 | 1.38 Output | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.00 Modify | 0.0025959 | 0.0025959 | 0.0025959 | 0.0 | 0.01 Other | | 1.571 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73946 ave 73946 max 73946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73946 Ave neighs/atom = 637.466 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 : 84759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84759 -215.20131 -215.20131 10.280444 -72.274263 49.257151 53.858445 -215.20131 0 84800 -215.20158 -215.20158 0.92856379 1.2624495 0.76370993 0.75953196 -215.20158 0 84900 -215.2016 -215.2016 -0.15535299 -0.1185376 -0.11835475 -0.22916664 -215.2016 0 85000 -215.2016 -215.2016 -0.0022219378 0.061099086 -0.39631247 0.32854757 -215.2016 0 85100 -215.2016 -215.2016 0.0070697685 0.0082838553 -0.0061080662 0.019033516 -215.2016 0 85131 -215.2016 -215.2016 0.0010943891 0.0039920139 -0.0004660602 -0.00024278648 -215.2016 0 Loop time of 15.4653 on 1 procs for 372 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.201305121 -215.201600652 -215.201600652 Force two-norm initial, final = 0.321687 2.18006e-05 Force max component initial, final = 0.224901 1.24266e-05 Final line search alpha, max atom move = 1 1.24266e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.286 | 14.286 | 14.286 | 0.0 | 92.37 Neigh | 0.55706 | 0.55706 | 0.55706 | 0.0 | 3.60 Comm | 0.087324 | 0.087324 | 0.087324 | 0.0 | 0.56 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.01 Other | | 0.5338 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74170 ave 74170 max 74170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74170 Ave neighs/atom = 639.397 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85131 -215.18267 -215.18267 8.2149752 -54.883748 36.477145 43.051529 -215.18267 0 85200 -215.18285 -215.18285 0.25897116 -0.3350251 0.27507416 0.83686443 -215.18285 0 85300 -215.18285 -215.18285 -0.0022247966 -0.04631103 0.026055524 0.013581116 -215.18285 0 85400 -215.18285 -215.18285 -0.016967666 -0.014949239 -0.016143488 -0.01981027 -215.18285 0 85500 -215.18285 -215.18285 -0.00026110868 2.7820281e-05 2.2858035e-05 -0.00083400435 -215.18285 0 85503 -215.18285 -215.18285 -1.0841307e-06 7.860505e-05 -8.2835859e-05 9.7841644e-07 -215.18285 0 Loop time of 15.595 on 1 procs for 372 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 = -215.182667158 -215.182854824 -215.182854824 Force two-norm initial, final = 0.246714 9.34346e-07 Force max component initial, final = 0.170797 2.57759e-07 Final line search alpha, max atom move = 0.5 1.2888e-07 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.084 | 14.084 | 14.084 | 0.0 | 90.31 Neigh | 0.51179 | 0.51179 | 0.51179 | 0.0 | 3.28 Comm | 0.3047 | 0.3047 | 0.3047 | 0.0 | 1.95 Output | 0.020654 | 0.020654 | 0.020654 | 0.0 | 0.13 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.01 Other | | 0.6732 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 85503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85503 -215.17042 -215.17042 5.3504665 -35.112717 22.706701 28.457415 -215.17042 0 85600 -215.1705 -215.1705 0.72922303 1.8136953 0.503291 -0.12931721 -215.1705 0 85700 -215.1705 -215.1705 0.00181982 0.29037509 -0.30916276 0.024247129 -215.1705 0 85800 -215.1705 -215.1705 -0.054875701 -0.015512559 -0.20042446 0.051309915 -215.1705 0 85900 -215.1705 -215.1705 0.029980358 0.021746473 0.032880726 0.035313875 -215.1705 0 86000 -215.1705 -215.1705 0.063364744 0.087900295 0.04604073 0.056153208 -215.1705 0 86100 -215.1705 -215.1705 -0.0020831333 -0.0014952561 0.0010743469 -0.0058284906 -215.1705 0 86200 -215.1705 -215.1705 -4.0999221e-05 -0.00011346236 0.00035031708 -0.00035985238 -215.1705 0 86297 -215.1705 -215.1705 3.0403644e-08 -2.187007e-09 6.2704994e-08 3.0692945e-08 -215.1705 0 Loop time of 32.1324 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.170418616 -215.17050032 -215.17050032 Force two-norm initial, final = 0.158614 8.28922e-10 Force max component initial, final = 0.109276 2.2208e-10 Final line search alpha, max atom move = 0.5 1.1104e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.266 | 30.266 | 30.266 | 0.0 | 94.19 Neigh | 0.19493 | 0.19493 | 0.19493 | 0.0 | 0.61 Comm | 0.34697 | 0.34697 | 0.34697 | 0.0 | 1.08 Output | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.00 Modify | 0.022542 | 0.022542 | 0.022542 | 0.0 | 0.07 Other | | 1.302 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74134 ave 74134 max 74134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74134 Ave neighs/atom = 639.086 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 : 86297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86297 -215.16566 -215.16566 1.6222274 -13.713729 8.2569068 10.323505 -215.16566 0 86300 -215.16567 -215.16567 -1.6251343 -1.7252838 -4.648718 1.498599 -215.16567 0 86400 -215.16568 -215.16568 0.003895176 -0.024935209 -0.023174407 0.059795143 -215.16568 0 86500 -215.16568 -215.16568 0.02064848 0.011987062 -0.0037802451 0.053738624 -215.16568 0 86600 -215.16568 -215.16568 0.0013316328 0.0036344402 0.0014538526 -0.0010933944 -215.16568 0 86665 -215.16568 -215.16568 0.00025316864 0.00016824529 0.00035263483 0.0002386258 -215.16568 0 Loop time of 14.9149 on 1 procs for 368 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.165662451 -215.165676752 -215.165676752 Force two-norm initial, final = 0.0598538 1.50912e-06 Force max component initial, final = 0.0426805 1.09746e-06 Final line search alpha, max atom move = 1 1.09746e-06 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.948 | 13.948 | 13.948 | 0.0 | 93.52 Neigh | 0.077189 | 0.077189 | 0.077189 | 0.0 | 0.52 Comm | 0.3473 | 0.3473 | 0.3473 | 0.0 | 2.33 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.01 Other | | 0.5409 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74126 ave 74126 max 74126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74126 Ave neighs/atom = 639.017 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 : 86665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86665 -215.1688 -215.1688 -1.4220768 8.521705 -5.681873 -7.1060624 -215.1688 0 86700 -215.16881 -215.16881 -0.088347674 -0.06462396 -0.20831811 0.0078990483 -215.16881 0 86800 -215.16881 -215.16881 0.085503514 0.013533796 0.10379367 0.13918308 -215.16881 0 86900 -215.16881 -215.16881 0.048663834 0.027750829 0.039726992 0.07851368 -215.16881 0 87000 -215.16881 -215.16881 -0.00201689 -0.017270951 -0.0038336585 0.015053939 -215.16881 0 87100 -215.16881 -215.16881 -0.01509954 -0.015242405 -0.010318139 -0.019738075 -215.16881 0 87200 -215.16881 -215.16881 0.00083106844 0.00095702551 -0.00091774836 0.0024539282 -215.16881 0 87300 -215.16881 -215.16881 0.0002010907 -0.0012124198 -0.0079685355 0.0097842274 -215.16881 0 87388 -215.16881 -215.16881 -2.2075755e-05 -0.00014389386 -7.5990195e-05 0.00015365679 -215.16881 0 Loop time of 29.1436 on 1 procs for 723 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.168803855 -215.168811133 -215.168811133 Force two-norm initial, final = 0.0392461 2.5035e-06 Force max component initial, final = 0.0265219 6.39082e-07 Final line search alpha, max atom move = 1 6.39082e-07 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.475 | 27.475 | 27.475 | 0.0 | 94.27 Neigh | 0.093662 | 0.093662 | 0.093662 | 0.0 | 0.32 Comm | 0.52795 | 0.52795 | 0.52795 | 0.0 | 1.81 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.00 Modify | 0.0018904 | 0.0018904 | 0.0018904 | 0.0 | 0.01 Other | | 1.045 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74170 ave 74170 max 74170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74170 Ave neighs/atom = 639.397 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 : 87388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87388 -215.17957 -215.17957 -5.1295677 29.845598 -20.06079 -25.17351 -215.17957 0 87400 -215.17962 -215.17962 0.20240604 0.63196853 0.80870123 -0.83345166 -215.17962 0 87500 -215.17963 -215.17963 0.67503921 0.55571747 1.2480215 0.22137864 -215.17963 0 87600 -215.17963 -215.17963 -0.11498125 -0.15120257 -0.069132507 -0.12460868 -215.17963 0 87700 -215.17963 -215.17963 0.01840523 0.091458322 -0.070108175 0.033865544 -215.17963 0 87800 -215.17963 -215.17963 0.0025830238 0.058573458 -0.015912482 -0.034911904 -215.17963 0 87900 -215.17963 -215.17963 0.0029222285 0.0032084001 0.0030616258 0.0024966596 -215.17963 0 88000 -215.17963 -215.17963 1.0048506e-06 -4.5104447e-06 -3.0231114e-06 1.0548108e-05 -215.17963 0 88100 -215.17963 -215.17963 -4.1170089e-08 -9.8422942e-07 1.0597898e-06 -1.9907064e-07 -215.17963 0 88200 -215.17963 -215.17963 -1.3024735e-09 -2.0235772e-09 -1.5158745e-09 -3.6796877e-10 -215.17963 0 88285 -215.17963 -215.17963 -1.6463993e-09 -4.4016238e-09 4.9660865e-10 -1.0341827e-09 -215.17963 0 Loop time of 36.5342 on 1 procs for 897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.179568529 -215.179630475 -215.179630475 Force two-norm initial, final = 0.137657 1.43878e-11 Force max component initial, final = 0.0928869 1.36969e-11 Final line search alpha, max atom move = 1 1.36969e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.361 | 34.361 | 34.361 | 0.0 | 94.05 Neigh | 0.31352 | 0.31352 | 0.31352 | 0.0 | 0.86 Comm | 0.42786 | 0.42786 | 0.42786 | 0.0 | 1.17 Output | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.00 Modify | 0.0024033 | 0.0024033 | 0.0024033 | 0.0 | 0.01 Other | | 1.429 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 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 : 88285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88285 -215.19697 -215.19697 -7.799033 49.810031 -33.279582 -39.927548 -215.19697 0 88300 -215.19711 -215.19711 -5.1385256 8.1204417 -14.554635 -8.9813832 -215.19711 0 88400 -215.19712 -215.19712 0.56552093 0.71029985 0.055109271 0.93115367 -215.19712 0 88500 -215.19713 -215.19713 -0.091441439 -0.19568909 0.18181465 -0.26044988 -215.19713 0 88600 -215.19713 -215.19713 0.075946027 0.042622145 0.049328922 0.13588702 -215.19713 0 88700 -215.19713 -215.19713 -0.0019770504 -0.0051650899 -8.1779743e-05 -0.00068428161 -215.19713 0 88800 -215.19713 -215.19713 -0.0056448876 0.0027116865 -0.0096781756 -0.0099681735 -215.19713 0 88803 -215.19713 -215.19713 -0.0052647388 -0.0047609265 -0.0059769028 -0.0050563871 -215.19713 0 Loop time of 21.429 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 = -215.196972382 -215.197132002 -215.197132002 Force two-norm initial, final = 0.225655 2.97601e-05 Force max component initial, final = 0.155016 1.86025e-05 Final line search alpha, max atom move = 1 1.86025e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.835 | 19.835 | 19.835 | 0.0 | 92.56 Neigh | 0.38671 | 0.38671 | 0.38671 | 0.0 | 1.80 Comm | 0.33887 | 0.33887 | 0.33887 | 0.0 | 1.58 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.001359 | 0.001359 | 0.001359 | 0.0 | 0.01 Other | | 0.8663 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 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 : 88803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88803 -215.21931 -215.21931 -9.5480744 67.449239 -45.967071 -50.126391 -215.21931 0 88900 -215.21956 -215.21956 0.381587 0.48840882 1.5614727 -0.90512049 -215.21956 0 89000 -215.21957 -215.21957 -0.050831914 -0.38244211 -0.0030547967 0.23300116 -215.21957 0 89100 -215.21957 -215.21957 -0.12124066 0.40621018 0.14515477 -0.91508693 -215.21957 0 89200 -215.21957 -215.21957 -0.25532915 -0.50313069 0.053421389 -0.31627816 -215.21957 0 89300 -215.21957 -215.21957 -0.0086486414 0.0085909686 -0.022063095 -0.012473798 -215.21957 0 89400 -215.21957 -215.21957 -0.029690686 0.0095964835 -0.035583323 -0.063085219 -215.21957 0 89500 -215.21957 -215.21957 -0.0031228332 0.0016005931 -0.0069317764 -0.0040373162 -215.21957 0 89600 -215.21957 -215.21957 -0.0027650457 -0.0010355046 -0.0048063893 -0.0024532431 -215.21957 0 89700 -215.21957 -215.21957 0.00054560384 -0.001570405 0.0010043647 0.0022028519 -215.21957 0 89800 -215.21957 -215.21957 9.2032058e-05 5.6555282e-05 0.00016356279 5.5978105e-05 -215.21957 0 89900 -215.21957 -215.21957 -1.8710065e-08 -1.0158245e-06 3.1411737e-06 -2.1814794e-06 -215.21957 0 90000 -215.21957 -215.21957 3.1074214e-06 1.0042871e-06 3.3221049e-06 4.9958722e-06 -215.21957 0 90100 -215.21957 -215.21957 8.282468e-07 -3.4544306e-06 4.2129534e-06 1.7262176e-06 -215.21957 0 90200 -215.21957 -215.21957 -2.5188537e-07 -6.2322307e-07 1.6084405e-07 -2.9327709e-07 -215.21957 0 90300 -215.21957 -215.21957 -9.874335e-10 -1.7907599e-10 1.654692e-09 -4.4379165e-09 -215.21957 0 90363 -215.21957 -215.21957 9.6061463e-10 1.3176982e-09 7.9639705e-10 7.6774864e-10 -215.21957 0 Loop time of 63.4894 on 1 procs for 1560 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.219306278 -215.219571778 -215.219571778 Force two-norm initial, final = 0.300048 1.01553e-11 Force max component initial, final = 0.209901 4.0993e-12 Final line search alpha, max atom move = 1 4.0993e-12 Iterations, force evaluations = 1560 3118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.377 | 59.377 | 59.377 | 0.0 | 93.52 Neigh | 0.3786 | 0.3786 | 0.3786 | 0.0 | 0.60 Comm | 0.99837 | 0.99837 | 0.99837 | 0.0 | 1.57 Output | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.00 Modify | 0.02038 | 0.02038 | 0.02038 | 0.0 | 0.03 Other | | 2.714 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 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 : 90363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90363 -215.24412 -215.24412 -10.578726 81.476985 -57.464619 -55.748544 -215.24412 0 90400 -215.24444 -215.24444 -6.7749468 -3.338207 -8.4107338 -8.5758997 -215.24444 0 90500 -215.24446 -215.24446 0.23215811 0.46234126 0.31321326 -0.079080191 -215.24446 0 90600 -215.24446 -215.24446 -0.0072715725 0.0092906281 -0.062327479 0.031222134 -215.24446 0 90700 -215.24446 -215.24446 -0.0019039137 -0.008051188 -0.0034283508 0.0057677977 -215.24446 0 90764 -215.24446 -215.24446 -1.062509e-05 -0.0001049468 3.5445771e-05 3.762576e-05 -215.24446 0 Loop time of 16.6558 on 1 procs for 401 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.244119314 -215.244460923 -215.244460923 Force two-norm initial, final = 0.357477 3.35343e-06 Force max component initial, final = 0.25354 7.51573e-07 Final line search alpha, max atom move = 1 7.51573e-07 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.114 | 15.114 | 15.114 | 0.0 | 90.75 Neigh | 0.44352 | 0.44352 | 0.44352 | 0.0 | 2.66 Comm | 0.17118 | 0.17118 | 0.17118 | 0.0 | 1.03 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.02147 | 0.02147 | 0.02147 | 0.0 | 0.13 Other | | 0.9051 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74158 ave 74158 max 74158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74158 Ave neighs/atom = 639.293 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90764 -215.26824 -215.26824 -10.096911 90.93963 -67.373008 -53.857355 -215.26824 0 90800 -215.26857 -215.26857 0.37514984 0.73177861 -0.23059648 0.6242674 -215.26857 0 90900 -215.26859 -215.26859 -0.15284326 0.44787155 0.64785675 -1.5542581 -215.26859 0 91000 -215.26859 -215.26859 -0.21820624 -0.18350634 -0.42227517 -0.048837201 -215.26859 0 91100 -215.26859 -215.26859 -0.027653539 -0.13859332 -0.15177425 0.20740695 -215.26859 0 91200 -215.26859 -215.26859 0.00088031344 -0.00095193853 -0.00076788451 0.0043607633 -215.26859 0 91300 -215.26859 -215.26859 0.0007618135 0.00046790668 0.0020865027 -0.00026896883 -215.26859 0 91400 -215.26859 -215.26859 0.00010252166 0.00011992695 0.00016349013 2.4147891e-05 -215.26859 0 91500 -215.26859 -215.26859 1.571362e-08 1.04458e-06 -1.0411377e-06 4.3698565e-08 -215.26859 0 91519 -215.26859 -215.26859 2.5936727e-07 2.3558039e-07 2.8138341e-07 2.6113802e-07 -215.26859 0 Loop time of 31.0209 on 1 procs for 755 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 = -215.268239844 -215.268588619 -215.268588619 Force two-norm initial, final = 0.391731 2.88394e-09 Force max component initial, final = 0.282968 8.75756e-10 Final line search alpha, max atom move = 0.5 4.37878e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.646 | 28.646 | 28.646 | 0.0 | 92.34 Neigh | 0.59896 | 0.59896 | 0.59896 | 0.0 | 1.93 Comm | 0.59405 | 0.59405 | 0.59405 | 0.0 | 1.91 Output | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.00 Modify | 0.002003 | 0.002003 | 0.002003 | 0.0 | 0.01 Other | | 1.18 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 91519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91519 -215.28792 -215.28792 -8.3422951 94.015428 -75.464401 -43.577912 -215.28792 0 91600 -215.2882 -215.2882 -0.23709017 -1.8427471 0.72116612 0.41031051 -215.2882 0 91700 -215.2882 -215.2882 0.10774449 0.13767111 0.1527058 0.032856566 -215.2882 0 91800 -215.2882 -215.2882 0.0083206442 -0.0028434855 -0.0013549714 0.029160389 -215.2882 0 91900 -215.2882 -215.2882 4.6062799e-06 -5.6012418e-05 7.4151748e-05 -4.3204908e-06 -215.2882 0 92000 -215.2882 -215.2882 1.3450623e-07 1.2466357e-07 5.1612645e-07 -2.3727134e-07 -215.2882 0 92043 -215.2882 -215.2882 4.005826e-07 1.0814705e-07 4.5820119e-07 6.3539955e-07 -215.2882 0 Loop time of 21.3591 on 1 procs for 524 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.287922725 -215.28819931 -215.28819931 Force two-norm initial, final = 0.399982 2.50964e-09 Force max component initial, final = 0.29252 1.97714e-09 Final line search alpha, max atom move = 1 1.97714e-09 Iterations, force evaluations = 524 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.882 | 19.882 | 19.882 | 0.0 | 93.09 Neigh | 0.26837 | 0.26837 | 0.26837 | 0.0 | 1.26 Comm | 0.32466 | 0.32466 | 0.32466 | 0.0 | 1.52 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0013957 | 0.0013957 | 0.0013957 | 0.0 | 0.01 Other | | 0.8821 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74314 ave 74314 max 74314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74314 Ave neighs/atom = 640.638 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 : 92043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92043 -215.29909 -215.29909 -4.4806437 91.766219 -80.640878 -24.567272 -215.29909 0 92100 -215.29925 -215.29925 0.0075916964 -0.030195182 0.006964448 0.046005823 -215.29925 0 92200 -215.29925 -215.29925 -0.019127805 -0.018842777 0.048117496 -0.086658132 -215.29925 0 92300 -215.29925 -215.29925 -0.052046634 -0.081752673 0.13874988 -0.21313711 -215.29925 0 92400 -215.29925 -215.29925 -0.0041148443 -0.01121985 -0.0060265641 0.004901881 -215.29925 0 92500 -215.29925 -215.29925 -0.00020604355 0.00074420304 -0.002063538 0.00070120435 -215.29925 0 92600 -215.29925 -215.29925 -5.2021303e-05 -0.00025231172 6.7030503e-05 2.921731e-05 -215.29925 0 92700 -215.29925 -215.29925 -1.7969094e-05 -2.4036822e-05 -1.44636e-05 -1.5406859e-05 -215.29925 0 92798 -215.29925 -215.29925 1.5471061e-08 1.0850272e-08 3.5178721e-08 3.8419141e-10 -215.29925 0 Loop time of 30.8534 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.29908812 -215.299253309 -215.299253309 Force two-norm initial, final = 0.388085 7.33427e-10 Force max component initial, final = 0.285507 1.59049e-10 Final line search alpha, max atom move = 1 1.59049e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.691 | 28.691 | 28.691 | 0.0 | 92.99 Neigh | 0.27634 | 0.27634 | 0.27634 | 0.0 | 0.90 Comm | 0.57588 | 0.57588 | 0.57588 | 0.0 | 1.87 Output | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.00 Modify | 0.022306 | 0.022306 | 0.022306 | 0.0 | 0.07 Other | | 1.287 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 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 : 92798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92798 -215.29782 -215.29782 0.85517511 82.168678 -82.903273 3.3001199 -215.29782 0 92800 -215.29791 -215.29791 1.2508383 1.398697 0.83263007 1.521188 -215.29791 0 92900 -215.29792 -215.29792 0.14255781 0.36841829 -0.0069932573 0.066248397 -215.29792 0 93000 -215.29792 -215.29792 0.49617312 0.58365501 0.49755826 0.40730609 -215.29792 0 93100 -215.29792 -215.29792 0.24649201 0.19682939 0.17570255 0.36694409 -215.29792 0 93200 -215.29792 -215.29792 -0.0091246354 -0.012583862 -0.0045441734 -0.010245871 -215.29792 0 93300 -215.29792 -215.29792 -0.00079429665 -0.00090025686 -0.00076576831 -0.00071686479 -215.29792 0 93400 -215.29792 -215.29792 -0.00047768731 -0.0003677356 -0.00040547163 -0.0006598547 -215.29792 0 93500 -215.29792 -215.29792 1.3074275e-07 -3.9220879e-07 -5.3923118e-07 1.3236682e-06 -215.29792 0 93600 -215.29792 -215.29792 4.4587995e-08 5.879808e-08 1.0649627e-08 6.4316278e-08 -215.29792 0 93670 -215.29792 -215.29792 5.2636787e-09 -1.0894309e-08 2.4037527e-08 2.6478181e-09 -215.29792 0 Loop time of 35.259 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.297817921 -215.297922257 -215.297922257 Force two-norm initial, final = 0.363354 8.55444e-11 Force max component initial, final = 0.257925 7.4813e-11 Final line search alpha, max atom move = 1 7.4813e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.195 | 33.195 | 33.195 | 0.0 | 94.15 Neigh | 0.032381 | 0.032381 | 0.032381 | 0.0 | 0.09 Comm | 0.56842 | 0.56842 | 0.56842 | 0.0 | 1.61 Output | 0.020812 | 0.020812 | 0.020812 | 0.0 | 0.06 Modify | 0.063447 | 0.063447 | 0.063447 | 0.0 | 0.18 Other | | 1.379 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74718 ave 74718 max 74718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74718 Ave neighs/atom = 644.121 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 : 93670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93670 -215.28099 -215.28099 7.1420552 65.46604 -82.190861 38.150986 -215.28099 0 93700 -215.28119 -215.28119 1.4564016 2.6888644 -8.3294306 10.009771 -215.28119 0 93800 -215.28121 -215.28121 -0.017895926 1.1295606 -0.70555018 -0.47769824 -215.28121 0 93900 -215.28121 -215.28121 -0.31835872 -0.31318144 0.28253786 -0.92443256 -215.28121 0 94000 -215.28121 -215.28121 0.004736571 0.029583074 -0.021831355 0.0064579939 -215.28121 0 94100 -215.28121 -215.28121 -0.0010827742 -0.0033247034 0.0013057358 -0.0012293548 -215.28121 0 94144 -215.28121 -215.28121 -9.2445416e-05 -0.00012854891 -0.00015044563 1.6582912e-06 -215.28121 0 Loop time of 19.5659 on 1 procs for 474 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.280990037 -215.281206927 -215.281206927 Force two-norm initial, final = 0.348857 7.3382e-07 Force max component initial, final = 0.25571 4.68251e-07 Final line search alpha, max atom move = 1 4.68251e-07 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.037 | 18.037 | 18.037 | 0.0 | 92.19 Neigh | 0.46003 | 0.46003 | 0.46003 | 0.0 | 2.35 Comm | 0.39475 | 0.39475 | 0.39475 | 0.0 | 2.02 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.001266 | 0.001266 | 0.001266 | 0.0 | 0.01 Other | | 0.6725 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94144 -215.24696 -215.24696 14.440431 44.126197 -78.579435 77.77453 -215.24696 0 94200 -215.24754 -215.24754 -0.0037650226 -3.9756438 -0.81146146 4.7758102 -215.24754 0 94300 -215.24756 -215.24756 -0.33218428 -0.51600617 -0.80412797 0.32358129 -215.24756 0 94400 -215.24756 -215.24756 -0.0065764775 -0.090106095 0.048897201 0.021479462 -215.24756 0 94500 -215.24756 -215.24756 -0.0055509534 -0.025791067 0.015765263 -0.0066270566 -215.24756 0 94600 -215.24756 -215.24756 0.00024714675 0.00025575527 0.00026562264 0.00022006233 -215.24756 0 94700 -215.24756 -215.24756 6.8591475e-07 7.396458e-07 7.0001091e-07 6.1808754e-07 -215.24756 0 94800 -215.24756 -215.24756 -9.4797882e-09 -5.9020246e-09 -1.2840492e-08 -9.6968475e-09 -215.24756 0 94900 -215.24756 -215.24756 3.3926203e-09 4.2844285e-09 5.5542578e-09 3.3917459e-10 -215.24756 0 95000 -215.24756 -215.24756 6.6940801e-10 -1.015295e-10 1.5740914e-09 5.356621e-10 -215.24756 0 95010 -215.24756 -215.24756 1.2536354e-09 1.4822747e-09 8.887279e-10 1.3899036e-09 -215.24756 0 Loop time of 35.6869 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.246963946 -215.247563648 -215.247563648 Force two-norm initial, final = 0.374257 7.02395e-12 Force max component initial, final = 0.244485 4.61137e-12 Final line search alpha, max atom move = 1 4.61137e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.407 | 33.407 | 33.407 | 0.0 | 93.61 Neigh | 0.57028 | 0.57028 | 0.57028 | 0.0 | 1.60 Comm | 0.44873 | 0.44873 | 0.44873 | 0.0 | 1.26 Output | 0.020859 | 0.020859 | 0.020859 | 0.0 | 0.06 Modify | 0.0022399 | 0.0022399 | 0.0022399 | 0.0 | 0.01 Other | | 1.237 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 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 : 95010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95010 -215.19602 -215.19602 21.835846 19.790686 -72.18389 117.90074 -215.19602 0 95100 -215.19725 -215.19725 -1.5861264 -5.1062724 0.63281397 -0.2849207 -215.19725 0 95200 -215.19726 -215.19726 -0.16636244 -0.096986912 -0.34446115 -0.057639263 -215.19726 0 95300 -215.19726 -215.19726 0.35202618 0.40323533 0.19409 0.4587532 -215.19726 0 95400 -215.19726 -215.19726 -0.0024284322 0.017788201 -0.0063719173 -0.01870158 -215.19726 0 95500 -215.19726 -215.19726 0.0017381282 -0.026554527 -0.0058279845 0.037596896 -215.19726 0 95600 -215.19726 -215.19726 0.00021564427 0.00027682102 0.00024077394 0.00012933785 -215.19726 0 95700 -215.19726 -215.19726 2.298936e-05 2.8400434e-05 4.9168714e-06 3.5650775e-05 -215.19726 0 95774 -215.19726 -215.19726 -7.4492838e-10 6.1529968e-08 -1.1752255e-08 -5.2012498e-08 -215.19726 0 Loop time of 32.0868 on 1 procs for 764 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 = -215.196015158 -215.197264873 -215.197264873 Force two-norm initial, final = 0.441986 3.73083e-09 Force max component initial, final = 0.366857 8.54588e-10 Final line search alpha, max atom move = 0.5 4.27294e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.835 | 28.835 | 28.835 | 0.0 | 89.87 Neigh | 1.202 | 1.202 | 1.202 | 0.0 | 3.75 Comm | 0.68821 | 0.68821 | 0.68821 | 0.0 | 2.14 Output | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.00 Modify | 0.0019872 | 0.0019872 | 0.0019872 | 0.0 | 0.01 Other | | 1.359 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 98 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95774 -215.13033 -215.13033 28.454974 -5.4992103 -64.156156 155.02029 -215.13033 0 95800 -215.13213 -215.13213 -3.1130056 5.1745435 -4.0953511 -10.418209 -215.13213 0 95900 -215.13237 -215.13237 0.48056262 1.9956938 1.7051466 -2.2591526 -215.13237 0 96000 -215.13237 -215.13237 -0.10972556 -0.21422636 0.33955749 -0.45450781 -215.13237 0 96100 -215.13237 -215.13237 0.1141721 0.98607871 -0.28383552 -0.35972689 -215.13237 0 96200 -215.13237 -215.13237 -0.0066445705 -0.014381731 0.0061197087 -0.011671689 -215.13237 0 96300 -215.13237 -215.13237 -0.013470786 -0.047778568 0.0079005002 -0.00053429139 -215.13237 0 96400 -215.13237 -215.13237 0.00062414584 -0.00011893081 0.0070324096 -0.0050410413 -215.13237 0 96454 -215.13237 -215.13237 0.0013101307 -0.0058038597 0.004997472 0.0047367797 -215.13237 0 Loop time of 28.2825 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.130328169 -215.132374941 -215.132374941 Force two-norm initial, final = 0.53287 2.81686e-05 Force max component initial, final = 0.482422 1.80658e-05 Final line search alpha, max atom move = 1 1.80658e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.869 | 25.869 | 25.869 | 0.0 | 91.47 Neigh | 0.89122 | 0.89122 | 0.89122 | 0.0 | 3.15 Comm | 0.42622 | 0.42622 | 0.42622 | 0.0 | 1.51 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.0018544 | 0.0018544 | 0.0018544 | 0.0 | 0.01 Other | | 1.094 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 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 : 96454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96454 -215.05352 -215.05352 34.170861 -28.593243 -55.019797 186.12562 -215.05352 0 96500 -215.05617 -215.05617 -2.5615125 -1.4039031 -1.4851415 -4.795493 -215.05617 0 96600 -215.05631 -215.05631 0.3675216 -1.5527876 0.97981274 1.6755397 -215.05631 0 96700 -215.05633 -215.05633 -0.082798167 0.069024601 -0.82520583 0.50778673 -215.05633 0 96800 -215.05633 -215.05633 -0.089553327 0.49935272 -0.42551495 -0.34249775 -215.05633 0 96900 -215.05633 -215.05633 0.010841796 -0.000954921 0.028284777 0.0051955313 -215.05633 0 97000 -215.05633 -215.05633 0.071145404 -0.16955575 0.20279768 0.18019428 -215.05633 0 97100 -215.05633 -215.05633 0.021372121 -0.047741855 0.074396659 0.037461558 -215.05633 0 97200 -215.05633 -215.05633 0.00010524454 0.00011008524 0.00014288826 6.2760123e-05 -215.05633 0 97293 -215.05633 -215.05633 -3.3914515e-07 -1.2411937e-05 1.1417668e-05 -2.3166674e-08 -215.05633 0 Loop time of 35.5055 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.05351885 -215.056331951 -215.056331951 Force two-norm initial, final = 0.623197 5.2776e-08 Force max component initial, final = 0.579325 3.86473e-08 Final line search alpha, max atom move = 1 3.86473e-08 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.036 | 32.036 | 32.036 | 0.0 | 90.23 Neigh | 1.4879 | 1.4879 | 1.4879 | 0.0 | 4.19 Comm | 0.48015 | 0.48015 | 0.48015 | 0.0 | 1.35 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.00 Modify | 0.0021548 | 0.0021548 | 0.0021548 | 0.0 | 0.01 Other | | 1.499 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 126 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97293 -214.96994 -214.96994 37.483296 -48.337636 -45.928241 206.71577 -214.96994 0 97300 -214.97213 -214.97213 12.356209 -3.3531456 -3.4904681 43.91224 -214.97213 0 97400 -214.97325 -214.97325 3.0781369 5.1683583 0.16369457 3.9023577 -214.97325 0 97500 -214.97329 -214.97329 -0.26603697 0.17328459 0.92061054 -1.892006 -214.97329 0 97600 -214.97329 -214.97329 0.023866557 0.033977432 0.087135653 -0.049513415 -214.97329 0 97700 -214.97329 -214.97329 0.00019683432 0.00018832147 0.0021094256 -0.0017072441 -214.97329 0 97800 -214.97329 -214.97329 -0.0002862353 -0.0028682479 -0.0018176486 0.0038271907 -214.97329 0 97900 -214.97329 -214.97329 -5.8666228e-05 -8.1330384e-05 -7.6786845e-05 -1.7881456e-05 -214.97329 0 97983 -214.97329 -214.97329 1.0753795e-05 4.3081674e-06 -7.9017413e-06 3.585496e-05 -214.97329 0 Loop time of 29.2402 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 = -214.969943105 -214.973291614 -214.973291614 Force two-norm initial, final = 0.689982 1.15829e-07 Force max component initial, final = 0.643557 1.11594e-07 Final line search alpha, max atom move = 1 1.11594e-07 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.355 | 26.355 | 26.355 | 0.0 | 90.13 Neigh | 1.2657 | 1.2657 | 1.2657 | 0.0 | 4.33 Comm | 0.66626 | 0.66626 | 0.66626 | 0.0 | 2.28 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.0018082 | 0.0018082 | 0.0018082 | 0.0 | 0.01 Other | | 0.9512 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97983 -214.88395 -214.88395 39.684922 -62.097332 -37.119036 218.27113 -214.88395 0 98000 -214.887 -214.887 -2.77904 -6.431589 -4.4175085 2.5119775 -214.887 0 98100 -214.88751 -214.88751 0.31179763 -0.79084429 -0.075326956 1.8015641 -214.88751 0 98200 -214.88753 -214.88753 0.053410787 0.096615449 -0.022088402 0.085705316 -214.88753 0 98300 -214.88753 -214.88753 -0.0026602837 -0.00128985 0.0024794125 -0.0091704137 -214.88753 0 98400 -214.88753 -214.88753 -0.0032419314 -0.0088607442 0.0019762788 -0.0028413288 -214.88753 0 98500 -214.88753 -214.88753 2.3278893e-06 1.1382341e-05 -9.4968425e-06 5.0981694e-06 -214.88753 0 98502 -214.88753 -214.88753 8.1639826e-08 -6.6424522e-07 1.9121056e-07 7.1795413e-07 -214.88753 0 Loop time of 22.0756 on 1 procs for 519 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.883947771 -214.887530856 -214.887530856 Force two-norm initial, final = 0.730159 2.29557e-08 Force max component initial, final = 0.679703 5.24755e-09 Final line search alpha, max atom move = 1 5.24755e-09 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.836 | 19.836 | 19.836 | 0.0 | 89.85 Neigh | 1.1362 | 1.1362 | 1.1362 | 0.0 | 5.15 Comm | 0.35876 | 0.35876 | 0.35876 | 0.0 | 1.63 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0013261 | 0.0013261 | 0.0013261 | 0.0 | 0.01 Other | | 0.7434 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75038 ave 75038 max 75038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75038 Ave neighs/atom = 646.879 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98502 -214.79949 -214.79949 38.685909 -71.243289 -29.972041 217.27306 -214.79949 0 98600 -214.80287 -214.80287 -1.9064485 -5.4437222 0.22755138 -0.50317468 -214.80287 0 98700 -214.80294 -214.80294 0.18897903 0.95534396 -0.65126015 0.26285329 -214.80294 0 98800 -214.80296 -214.80296 -0.38889283 0.24477482 -1.1396555 -0.27179782 -214.80296 0 98900 -214.80297 -214.80297 0.20440849 0.37150904 0.15093242 0.090784015 -214.80297 0 99000 -214.80297 -214.80297 -0.0014010519 0.0082740961 -0.00035809222 -0.01211916 -214.80297 0 99017 -214.80297 -214.80297 0.00084123579 -0.0014004767 0.0075276732 -0.0036034892 -214.80297 0 Loop time of 22.9992 on 1 procs for 515 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.799492657 -214.802967312 -214.802967312 Force two-norm initial, final = 0.732124 2.71248e-05 Force max component initial, final = 0.676783 2.34539e-05 Final line search alpha, max atom move = 1 2.34539e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.322 | 19.322 | 19.322 | 0.0 | 84.01 Neigh | 2.2033 | 2.2033 | 2.2033 | 0.0 | 9.58 Comm | 0.52562 | 0.52562 | 0.52562 | 0.0 | 2.29 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.00 Modify | 0.021663 | 0.021663 | 0.021663 | 0.0 | 0.09 Other | | 0.9264 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74998 ave 74998 max 74998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74998 Ave neighs/atom = 646.534 Neighbor list builds = 182 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99017 -214.71985 -214.71985 36.738443 -74.371154 -23.660668 208.24715 -214.71985 0 99100 -214.7229 -214.7229 -1.4013709 1.9515828 -4.1851875 -1.9705079 -214.7229 0 99200 -214.72293 -214.72293 0.50645989 0.72577973 2.2660892 -1.4724893 -214.72293 0 99300 -214.72294 -214.72294 -0.25792441 -0.70133926 0.32274543 -0.3951794 -214.72294 0 99400 -214.72295 -214.72295 -0.059513831 -0.0295249 -0.057281388 -0.091735205 -214.72295 0 99500 -214.72295 -214.72295 -0.008191253 -0.010428899 -0.006570565 -0.0075742948 -214.72295 0 99600 -214.72295 -214.72295 0.00025014015 0.00023329669 0.0002649271 0.00025219665 -214.72295 0 99664 -214.72295 -214.72295 1.6383163e-05 -4.7095179e-05 3.5581388e-05 6.0663279e-05 -214.72295 0 Loop time of 27.8265 on 1 procs for 647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.719847447 -214.722952839 -214.722952839 Force two-norm initial, final = 0.705815 2.95081e-07 Force max component initial, final = 0.648851 1.88973e-07 Final line search alpha, max atom move = 1 1.88973e-07 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.728 | 24.728 | 24.728 | 0.0 | 88.87 Neigh | 1.6439 | 1.6439 | 1.6439 | 0.0 | 5.91 Comm | 0.57051 | 0.57051 | 0.57051 | 0.0 | 2.05 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0016756 | 0.0016756 | 0.0016756 | 0.0 | 0.01 Other | | 0.882 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75006 ave 75006 max 75006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75006 Ave neighs/atom = 646.603 Neighbor list builds = 140 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99664 -214.64762 -214.64762 33.608213 -72.43525 -18.176958 191.43685 -214.64762 0 99700 -214.64996 -214.64996 10.338971 11.251152 15.557704 4.208057 -214.64996 0 99800 -214.65017 -214.65017 -0.35761493 -0.32250447 -0.46105184 -0.28928848 -214.65017 0 99900 -214.65018 -214.65018 0.16220951 0.8434177 -0.060107571 -0.29668161 -214.65018 0 100000 -214.65018 -214.65018 -0.021595693 0.11434337 -0.072951365 -0.10617909 -214.65018 0 100100 -214.65018 -214.65018 0.00089878512 0.0032084643 -0.0054167166 0.0049046078 -214.65018 0 100131 -214.65018 -214.65018 -0.0021044055 -0.002900591 -0.0016016918 -0.0018109336 -214.65018 0 Loop time of 20.4232 on 1 procs for 467 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.647617741 -214.650182481 -214.650182481 Force two-norm initial, final = 0.652014 1.82389e-05 Force max component initial, final = 0.596639 9.04459e-06 Final line search alpha, max atom move = 1 9.04459e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.679 | 17.679 | 17.679 | 0.0 | 86.56 Neigh | 1.6547 | 1.6547 | 1.6547 | 0.0 | 8.10 Comm | 0.34233 | 0.34233 | 0.34233 | 0.0 | 1.68 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0012686 | 0.0012686 | 0.0012686 | 0.0 | 0.01 Other | | 0.7457 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 Neighbor list builds = 134 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100131 -214.58479 -214.58479 29.387539 -66.446651 -13.683457 168.29272 -214.58479 0 100200 -214.5867 -214.5867 -0.64950988 -0.86154848 0.17140349 -1.2583847 -214.5867 0 100300 -214.58673 -214.58673 -0.56395294 -0.98108845 -0.20484951 -0.50592085 -214.58673 0 100400 -214.58673 -214.58673 0.10293943 -0.13374011 0.46331988 -0.020761499 -214.58673 0 100500 -214.58673 -214.58673 0.42951209 0.21603846 0.67364578 0.39885203 -214.58673 0 100600 -214.58673 -214.58673 0.033287099 0.033190564 0.042837687 0.023833046 -214.58673 0 100700 -214.58673 -214.58673 -0.0038269225 0.0052236788 -0.0061958802 -0.010508566 -214.58673 0 100800 -214.58673 -214.58673 -0.0015376413 -0.00048556116 -0.019429599 0.015302237 -214.58673 0 100900 -214.58673 -214.58673 -1.536719e-05 -3.6495711e-05 1.9916069e-06 -1.1597467e-05 -214.58673 0 100947 -214.58673 -214.58673 2.5684968e-06 5.4985614e-06 1.4060629e-06 8.0086602e-07 -214.58673 0 Loop time of 33.3188 on 1 procs for 816 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.584786975 -214.586733647 -214.586733647 Force two-norm initial, final = 0.575642 1.80237e-08 Force max component initial, final = 0.524643 1.7149e-08 Final line search alpha, max atom move = 1 1.7149e-08 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.715 | 30.715 | 30.715 | 0.0 | 92.19 Neigh | 0.60585 | 0.60585 | 0.60585 | 0.0 | 1.82 Comm | 0.58142 | 0.58142 | 0.58142 | 0.0 | 1.75 Output | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.00 Modify | 0.0021291 | 0.0021291 | 0.0021291 | 0.0 | 0.01 Other | | 1.414 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 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 : 100947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100947 -214.53282 -214.53282 24.522902 -56.66845 -9.8874502 140.12461 -214.53282 0 101000 -214.5341 -214.5341 -1.9106715 2.2969707 -0.43711634 -7.591869 -214.5341 0 101100 -214.53415 -214.53415 0.21041771 0.25852921 0.044553498 0.3281704 -214.53415 0 101200 -214.53415 -214.53415 0.18073459 0.35301347 0.033270963 0.15591934 -214.53415 0 101300 -214.53415 -214.53415 0.064520412 0.63944262 -0.48928006 0.043398679 -214.53415 0 101400 -214.53416 -214.53416 0.00076213738 0.0046185771 -0.0095532741 0.0072211092 -214.53416 0 101500 -214.53416 -214.53416 5.8250774e-05 0.005856014 0.005919141 -0.011600403 -214.53416 0 101600 -214.53416 -214.53416 -0.00010370892 -0.0002476854 0.00031696844 -0.00038040979 -214.53416 0 101700 -214.53416 -214.53416 3.443633e-07 7.5359155e-06 8.1770703e-06 -1.4679896e-05 -214.53416 0 101800 -214.53416 -214.53416 -4.5363019e-10 -5.4023937e-09 -2.1970095e-10 4.2612041e-09 -214.53416 0 101826 -214.53416 -214.53416 1.5633493e-09 -5.8386201e-09 -3.69526e-09 1.4223928e-08 -214.53416 0 Loop time of 35.782 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.532818035 -214.534155066 -214.534155066 Force two-norm initial, final = 0.480511 5.06677e-11 Force max component initial, final = 0.436932 4.43477e-11 Final line search alpha, max atom move = 1 4.43477e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.11 | 33.11 | 33.11 | 0.0 | 92.53 Neigh | 0.56493 | 0.56493 | 0.56493 | 0.0 | 1.58 Comm | 0.63658 | 0.63658 | 0.63658 | 0.0 | 1.78 Output | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.00 Modify | 0.0023689 | 0.0023689 | 0.0023689 | 0.0 | 0.01 Other | | 1.468 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74654 ave 74654 max 74654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74654 Ave neighs/atom = 643.569 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 : 101826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101826 -214.49276 -214.49276 18.703088 -45.330561 -7.051117 108.49094 -214.49276 0 101900 -214.49355 -214.49355 0.13966314 -0.64396602 -0.93729793 2.0002534 -214.49355 0 102000 -214.49356 -214.49356 -0.24666279 -0.4012259 0.16790191 -0.50666436 -214.49356 0 102100 -214.49356 -214.49356 -0.17764949 -0.42917445 -0.30312509 0.19935108 -214.49356 0 102200 -214.49356 -214.49356 -0.14450148 0.14261875 -0.11621657 -0.45990662 -214.49356 0 102300 -214.49356 -214.49356 0.0044096986 0.12237842 -0.057167468 -0.051981856 -214.49356 0 102400 -214.49356 -214.49356 -0.0015227527 -0.014347351 0.02446446 -0.014685367 -214.49356 0 102500 -214.49356 -214.49356 -0.0023383765 -0.0060608904 -0.0026273983 0.0016731591 -214.49356 0 102600 -214.49356 -214.49356 -3.3592637e-06 -2.3183293e-05 3.2307414e-05 -1.9201912e-05 -214.49356 0 102700 -214.49356 -214.49356 4.731061e-08 -2.9387691e-07 1.6882622e-07 2.6698252e-07 -214.49356 0 102800 -214.49356 -214.49356 -4.8141819e-09 -4.016706e-09 -4.1612776e-09 -6.2645622e-09 -214.49356 0 102839 -214.49356 -214.49356 -1.3846263e-09 -1.5380443e-09 -1.0792549e-09 -1.5365797e-09 -214.49356 0 Loop time of 41.2291 on 1 procs for 1013 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.492764428 -214.493560569 -214.493560569 Force two-norm initial, final = 0.373637 8.3423e-12 Force max component initial, final = 0.33836 4.79819e-12 Final line search alpha, max atom move = 1 4.79819e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.319 | 38.319 | 38.319 | 0.0 | 92.94 Neigh | 0.61724 | 0.61724 | 0.61724 | 0.0 | 1.50 Comm | 0.67724 | 0.67724 | 0.67724 | 0.0 | 1.64 Output | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.00 Modify | 0.02302 | 0.02302 | 0.02302 | 0.0 | 0.06 Other | | 1.592 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74630 ave 74630 max 74630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74630 Ave neighs/atom = 643.362 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 : 102839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102839 -214.46531 -214.46531 13.614846 -30.701561 -3.9488685 75.494968 -214.46531 0 102900 -214.46566 -214.46566 0.36416752 -2.476925 0.23316919 3.3362584 -214.46566 0 103000 -214.46569 -214.46569 0.40829029 0.90421935 0.6395605 -0.31890898 -214.46569 0 103100 -214.46569 -214.46569 -0.00054345975 -0.1509884 -0.10602059 0.25537861 -214.46569 0 103200 -214.46569 -214.46569 -0.027612504 -0.088934618 0.044831816 -0.038734709 -214.46569 0 103300 -214.46569 -214.46569 -0.023117954 -0.025071571 -0.027364537 -0.016917754 -214.46569 0 103400 -214.46569 -214.46569 -0.015711987 -0.015815265 -0.012379644 -0.018941053 -214.46569 0 103500 -214.46569 -214.46569 -0.021763151 -0.021470266 -0.031287581 -0.012531604 -214.46569 0 103600 -214.46569 -214.46569 -0.0003546818 -0.0032164325 -0.0022723631 0.0044247502 -214.46569 0 103700 -214.46569 -214.46569 -4.7385695e-06 7.1881433e-05 5.0504898e-05 -0.00013660204 -214.46569 0 103800 -214.46569 -214.46569 -2.6837166e-06 -4.3498332e-06 -3.868815e-06 1.6749841e-07 -214.46569 0 103900 -214.46569 -214.46569 -1.7845239e-08 -1.553893e-08 -1.8767704e-08 -1.9229085e-08 -214.46569 0 104000 -214.46569 -214.46569 -1.815534e-09 -5.3181719e-09 4.0354917e-10 -5.3197942e-10 -214.46569 0 104012 -214.46569 -214.46569 -2.7838432e-10 -2.5180787e-10 5.7689067e-11 -6.4103414e-10 -214.46569 0 Loop time of 47.49 on 1 procs for 1173 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.465310149 -214.465691442 -214.465691442 Force two-norm initial, final = 0.258796 3.46763e-12 Force max component initial, final = 0.235488 1.99945e-12 Final line search alpha, max atom move = 1 1.99945e-12 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.128 | 44.128 | 44.128 | 0.0 | 92.92 Neigh | 0.49881 | 0.49881 | 0.49881 | 0.0 | 1.05 Comm | 0.65289 | 0.65289 | 0.65289 | 0.0 | 1.37 Output | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.00 Modify | 0.0030911 | 0.0030911 | 0.0030911 | 0.0 | 0.01 Other | | 2.207 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74606 ave 74606 max 74606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74606 Ave neighs/atom = 643.155 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 : 104012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104012 -214.45091 -214.45091 6.8032041 -16.721156 -2.1679666 39.298735 -214.45091 0 104100 -214.45101 -214.45101 -0.23921052 0.9510675 -1.5979395 -0.070759538 -214.45101 0 104200 -214.45101 -214.45101 0.15486177 0.020046718 -0.6101307 1.0546693 -214.45101 0 104300 -214.45101 -214.45101 0.019543466 -0.29338129 0.20403524 0.14797644 -214.45101 0 104400 -214.45101 -214.45101 -0.028873762 0.067300482 -0.014399237 -0.13952253 -214.45101 0 104500 -214.45101 -214.45101 -0.032087156 -0.068340586 0.062245441 -0.090166322 -214.45101 0 104600 -214.45101 -214.45101 0.079563162 0.068116363 0.11605107 0.054522057 -214.45101 0 104700 -214.45101 -214.45101 0.012574609 0.021961354 0.026038086 -0.010275612 -214.45101 0 104800 -214.45101 -214.45101 -0.00097703966 -0.00012350516 -0.0015737618 -0.001233852 -214.45101 0 104900 -214.45101 -214.45101 9.7757792e-06 2.6216846e-05 1.5676281e-05 -1.256579e-05 -214.45101 0 105000 -214.45101 -214.45101 -4.9820405e-08 -5.6277157e-09 -1.1701664e-07 -2.6816859e-08 -214.45101 0 105057 -214.45101 -214.45101 8.1053127e-10 1.7909852e-09 1.6766023e-09 -1.0359937e-09 -214.45101 0 Loop time of 41.9668 on 1 procs for 1045 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.450905135 -214.451014853 -214.451014853 Force two-norm initial, final = 0.13575 1.4965e-11 Force max component initial, final = 0.122597 5.58775e-12 Final line search alpha, max atom move = 1 5.58775e-12 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.26 | 39.26 | 39.26 | 0.0 | 93.55 Neigh | 0.28509 | 0.28509 | 0.28509 | 0.0 | 0.68 Comm | 0.66292 | 0.66292 | 0.66292 | 0.0 | 1.58 Output | 0.020966 | 0.020966 | 0.020966 | 0.0 | 0.05 Modify | 0.01895 | 0.01895 | 0.01895 | 0.0 | 0.05 Other | | 1.719 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74598 ave 74598 max 74598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74598 Ave neighs/atom = 643.086 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 : 105057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105057 -214.44975 -214.44975 0.67466574 -1.34819 -0.082188795 3.4543761 -214.44975 0 105100 -214.44976 -214.44976 0.61017369 0.70440719 0.45471964 0.67139426 -214.44976 0 105200 -214.44976 -214.44976 0.14486208 0.041712178 0.13741556 0.25545849 -214.44976 0 105300 -214.44976 -214.44976 0.077336249 0.086391927 -0.014550223 0.16016704 -214.44976 0 105400 -214.44976 -214.44976 0.11245438 0.055441609 0.08786595 0.19405558 -214.44976 0 105500 -214.44976 -214.44976 0.0016618623 0.0023025943 0.0027308679 -4.7875252e-05 -214.44976 0 105600 -214.44976 -214.44976 0.00020999811 0.0011639392 -8.356457e-05 -0.0004503803 -214.44976 0 105700 -214.44976 -214.44976 0.0003787167 0.00062597062 9.4983032e-05 0.00041519643 -214.44976 0 105800 -214.44976 -214.44976 -1.3979693e-08 -1.9931583e-08 1.9451178e-09 -2.3952614e-08 -214.44976 0 105811 -214.44976 -214.44976 -4.0347568e-08 -4.9622419e-08 -2.2109392e-08 -4.9310894e-08 -214.44976 0 Loop time of 30.2398 on 1 procs for 754 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.449754972 -214.449762727 -214.449762727 Force two-norm initial, final = 0.0133349 1.16604e-09 Force max component initial, final = 0.0107769 2.42908e-10 Final line search alpha, max atom move = 1 2.42908e-10 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.36 | 28.36 | 28.36 | 0.0 | 93.78 Neigh | 0.048695 | 0.048695 | 0.048695 | 0.0 | 0.16 Comm | 0.51976 | 0.51976 | 0.51976 | 0.0 | 1.72 Output | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.00 Modify | 0.0019367 | 0.0019367 | 0.0019367 | 0.0 | 0.01 Other | | 1.309 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74582 ave 74582 max 74582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74582 Ave neighs/atom = 642.948 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 : 105811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105811 -214.46188 -214.46188 -5.8218166 13.324 1.801648 -32.591098 -214.46188 0 105900 -214.46195 -214.46195 0.10933796 0.16104044 0.099318965 0.067654482 -214.46195 0 106000 -214.46195 -214.46195 0.0037525372 -0.015358897 -0.098952346 0.12556885 -214.46195 0 106100 -214.46195 -214.46195 -0.0024214778 -0.0063352977 0.0018852938 -0.0028144295 -214.46195 0 106200 -214.46195 -214.46195 -3.6506469e-05 0.0018133714 -0.0018575315 -6.5359286e-05 -214.46195 0 106300 -214.46195 -214.46195 -1.3645935e-08 3.3400103e-07 3.2172384e-07 -6.9666268e-07 -214.46195 0 106400 -214.46195 -214.46195 3.4738113e-09 3.2539383e-09 8.8605777e-09 -1.6930821e-09 -214.46195 0 106499 -214.46195 -214.46195 5.1726232e-09 6.5524336e-09 5.0874311e-09 3.878005e-09 -214.46195 0 Loop time of 27.6913 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.461876539 -214.461953929 -214.461953929 Force two-norm initial, final = 0.111956 2.88163e-11 Force max component initial, final = 0.101678 2.04405e-11 Final line search alpha, max atom move = 1 2.04405e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.852 | 25.852 | 25.852 | 0.0 | 93.36 Neigh | 0.1745 | 0.1745 | 0.1745 | 0.0 | 0.63 Comm | 0.4079 | 0.4079 | 0.4079 | 0.0 | 1.47 Output | 0.020668 | 0.020668 | 0.020668 | 0.0 | 0.07 Modify | 0.022156 | 0.022156 | 0.022156 | 0.0 | 0.08 Other | | 1.214 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74598 ave 74598 max 74598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74598 Ave neighs/atom = 643.086 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 : 106499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106499 -214.48709 -214.48709 -11.964267 27.429659 3.8364732 -67.158934 -214.48709 0 106500 -214.48712 -214.48712 7.0109174 10.897627 3.5963805 6.5387442 -214.48712 0 106600 -214.4874 -214.4874 -0.16922354 -0.3400217 -0.044610136 -0.12303877 -214.4874 0 106700 -214.48741 -214.48741 -0.53196429 -0.23290258 -0.5401589 -0.82283138 -214.48741 0 106800 -214.48741 -214.48741 -0.20051429 -0.28097288 -0.32438663 0.0038166264 -214.48741 0 106900 -214.48741 -214.48741 -0.014855855 -0.0011381191 -0.068353208 0.024923761 -214.48741 0 107000 -214.48741 -214.48741 -0.00020167339 -0.021084649 0.0029648401 0.017514788 -214.48741 0 107100 -214.48741 -214.48741 -0.0007439014 0.00054319404 -0.0043502025 0.0015753042 -214.48741 0 107200 -214.48741 -214.48741 0.00037614048 -0.0010555635 0.00095076885 0.0012332161 -214.48741 0 107300 -214.48741 -214.48741 -2.2237785e-05 0.00013066222 -0.00014918827 -4.8187303e-05 -214.48741 0 107400 -214.48741 -214.48741 1.8554367e-06 9.4097589e-06 -6.7156034e-06 2.8721547e-06 -214.48741 0 107500 -214.48741 -214.48741 1.6530182e-06 1.952051e-05 -1.6305264e-05 1.7438086e-06 -214.48741 0 107600 -214.48741 -214.48741 -7.9751108e-06 -7.9078837e-06 -7.8106245e-06 -8.2068242e-06 -214.48741 0 107700 -214.48741 -214.48741 8.0894082e-09 1.7902146e-08 4.6681101e-09 1.6979686e-09 -214.48741 0 107800 -214.48741 -214.48741 2.070956e-09 -3.6064069e-09 4.7266947e-09 5.0925803e-09 -214.48741 0 107865 -214.48741 -214.48741 -3.2670674e-10 -3.0914376e-10 -9.6609697e-10 2.9512051e-10 -214.48741 0 Loop time of 54.9847 on 1 procs for 1366 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.48709447 -214.487407241 -214.487407241 Force two-norm initial, final = 0.230451 3.54828e-12 Force max component initial, final = 0.209512 3.01367e-12 Final line search alpha, max atom move = 1 3.01367e-12 Iterations, force evaluations = 1366 2731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.781 | 51.781 | 51.781 | 0.0 | 94.17 Neigh | 0.35715 | 0.35715 | 0.35715 | 0.0 | 0.65 Comm | 0.67849 | 0.67849 | 0.67849 | 0.0 | 1.23 Output | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.00 Modify | 0.023998 | 0.023998 | 0.023998 | 0.0 | 0.04 Other | | 2.143 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74686 ave 74686 max 74686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74686 Ave neighs/atom = 643.845 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 : 107865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107865 -214.52501 -214.52501 -17.239223 40.886457 6.5306891 -99.134815 -214.52501 0 107900 -214.52565 -214.52565 -1.1785008 -2.0912568 -1.4258159 -0.018429598 -214.52565 0 108000 -214.52569 -214.52569 -0.088915457 0.9555504 -1.1235886 -0.098708136 -214.52569 0 108100 -214.5257 -214.5257 -0.52660882 -0.49762317 -0.26683197 -0.81537131 -214.5257 0 108200 -214.5257 -214.5257 -0.36613336 -0.17722506 -0.4132142 -0.50796083 -214.5257 0 108300 -214.5257 -214.5257 0.0044064365 0.0039923089 0.0042058818 0.0050211187 -214.5257 0 108400 -214.5257 -214.5257 0.0011447956 -0.0088357855 0.007271625 0.0049985472 -214.5257 0 108500 -214.5257 -214.5257 9.6491773e-05 -0.00069535026 0.00052582759 0.00045899799 -214.5257 0 108576 -214.5257 -214.5257 -2.39061e-08 6.8293785e-07 -2.6499128e-07 -4.8966487e-07 -214.5257 0 Loop time of 28.9846 on 1 procs for 711 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 = -214.525006266 -214.525697764 -214.525697764 Force two-norm initial, final = 0.340807 1.99921e-08 Force max component initial, final = 0.309235 5.7308e-09 Final line search alpha, max atom move = 0.5 2.8654e-09 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.955 | 26.955 | 26.955 | 0.0 | 93.00 Neigh | 0.46235 | 0.46235 | 0.46235 | 0.0 | 1.60 Comm | 0.51536 | 0.51536 | 0.51536 | 0.0 | 1.78 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.042596 | 0.042596 | 0.042596 | 0.0 | 0.15 Other | | 1.009 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 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 : 108576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108576 -214.57495 -214.57495 -22.985765 51.946188 8.9141093 -129.81759 -214.57495 0 108600 -214.57599 -214.57599 2.5910344 2.2597652 3.570113 1.9432249 -214.57599 0 108700 -214.57612 -214.57612 -1.7784745 -2.4628408 -1.2117687 -1.660814 -214.57612 0 108800 -214.57614 -214.57614 -0.30503539 -0.39163581 0.3637692 -0.88723956 -214.57614 0 108900 -214.57614 -214.57614 -0.86139203 -1.0371416 -0.65489863 -0.89213583 -214.57614 0 109000 -214.57614 -214.57614 0.38439662 0.14083558 0.55122562 0.46112866 -214.57614 0 109100 -214.57614 -214.57614 -0.024637483 0.094939687 -0.20562288 0.03677075 -214.57614 0 109200 -214.57614 -214.57614 -0.016466468 -0.021725713 0.045783102 -0.073456794 -214.57614 0 109300 -214.57614 -214.57614 0.076361285 0.086109474 0.076241927 0.066732455 -214.57614 0 109400 -214.57614 -214.57614 0.0010029932 -0.0010922366 0.0030833001 0.0010179163 -214.57614 0 109500 -214.57614 -214.57614 0.00022234326 0.00052891146 0.0003559738 -0.00021785548 -214.57614 0 109600 -214.57614 -214.57614 -3.1657553e-07 8.3050836e-06 -8.9360411e-06 -3.1876907e-07 -214.57614 0 109700 -214.57614 -214.57614 1.8146699e-09 -1.0710927e-09 3.4190743e-09 3.0960281e-09 -214.57614 0 109800 -214.57614 -214.57614 -4.3608287e-09 -1.3778508e-08 2.8209636e-09 -2.1249416e-09 -214.57614 0 109900 -214.57614 -214.57614 8.961136e-10 3.4673287e-09 -7.5116332e-10 -2.7824534e-11 -214.57614 0 109917 -214.57614 -214.57614 -1.0609104e-09 8.255964e-10 -2.8741546e-09 -1.1341729e-09 -214.57614 0 Loop time of 55.933 on 1 procs for 1341 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.574947104 -214.576140612 -214.576140612 Force two-norm initial, final = 0.444401 1.31868e-11 Force max component initial, final = 0.404886 8.96292e-12 Final line search alpha, max atom move = 1 8.96292e-12 Iterations, force evaluations = 1341 2682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.736 | 50.736 | 50.736 | 0.0 | 90.71 Neigh | 1.9721 | 1.9721 | 1.9721 | 0.0 | 3.53 Comm | 0.82559 | 0.82559 | 0.82559 | 0.0 | 1.48 Output | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.00 Modify | 0.0034883 | 0.0034883 | 0.0034883 | 0.0 | 0.01 Other | | 2.395 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 Neighbor list builds = 163 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109917 -214.63594 -214.63594 -27.357429 61.263919 12.421429 -155.75763 -214.63594 0 110000 -214.63765 -214.63765 0.66284902 1.1035986 3.0453463 -2.1603979 -214.63765 0 110100 -214.63769 -214.63769 -0.21207921 0.65687319 0.050433878 -1.3435447 -214.63769 0 110200 -214.6377 -214.6377 -0.068396128 -0.92604252 -0.16950633 0.89036046 -214.6377 0 110300 -214.6377 -214.6377 0.0020352069 0.003681847 -0.12909812 0.1315219 -214.6377 0 110400 -214.6377 -214.6377 -0.041480756 -0.12859038 -0.023931739 0.028079855 -214.6377 0 110500 -214.6377 -214.6377 -0.00028171294 -0.00024294825 4.5739268e-05 -0.00064792983 -214.6377 0 110586 -214.6377 -214.6377 -2.6120291e-05 -4.3514572e-05 0.00021240815 -0.00024725446 -214.6377 0 Loop time of 28.8852 on 1 procs for 669 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.635941962 -214.637702591 -214.637702591 Force two-norm initial, final = 0.532404 1.06488e-06 Force max component initial, final = 0.485696 7.71116e-07 Final line search alpha, max atom move = 1 7.71116e-07 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.582 | 25.582 | 25.582 | 0.0 | 88.57 Neigh | 1.7495 | 1.7495 | 1.7495 | 0.0 | 6.06 Comm | 0.4326 | 0.4326 | 0.4326 | 0.0 | 1.50 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.001776 | 0.001776 | 0.001776 | 0.0 | 0.01 Other | | 1.119 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 156 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110586 -214.70657 -214.70657 -31.10793 67.62519 16.557662 -177.50664 -214.70657 0 110600 -214.70842 -214.70842 -6.1553681 -8.7769418 -10.496542 0.80737978 -214.70842 0 110700 -214.70884 -214.70884 -3.7994849 -6.2685635 1.2657772 -6.3956684 -214.70884 0 110800 -214.70891 -214.70891 -2.2615832 -0.036972633 -3.2076438 -3.5401333 -214.70891 0 110900 -214.70892 -214.70892 -0.33103437 -0.023576908 -0.4002634 -0.56926279 -214.70892 0 111000 -214.70892 -214.70892 -0.063954916 -0.15084429 -0.0087978936 -0.032222567 -214.70892 0 111100 -214.70892 -214.70892 -0.25631206 -0.53861315 -0.24648294 0.016159906 -214.70892 0 111200 -214.70892 -214.70892 -0.076081134 -0.16978037 0.020503249 -0.078966285 -214.70892 0 111300 -214.70892 -214.70892 0.0037722933 -0.084739202 0.072406711 0.023649371 -214.70892 0 111400 -214.70892 -214.70892 -0.00049527721 0.00084093516 0.0013226006 -0.0036493674 -214.70892 0 111500 -214.70892 -214.70892 -2.2198775e-05 -5.4303516e-05 -6.3073393e-05 5.0780586e-05 -214.70892 0 111600 -214.70892 -214.70892 1.9283206e-07 -1.0594006e-06 -1.4998686e-06 3.1377653e-06 -214.70892 0 111700 -214.70892 -214.70892 9.2420645e-10 -1.781323e-09 -1.6684903e-09 6.2224326e-09 -214.70892 0 111733 -214.70892 -214.70892 6.5795462e-09 1.6025654e-09 1.5338883e-08 2.7971903e-09 -214.70892 0 Loop time of 48.2131 on 1 procs for 1147 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.70657301 -214.70891859 -214.70891859 Force two-norm initial, final = 0.604914 5.18173e-11 Force max component initial, final = 0.553391 4.78109e-11 Final line search alpha, max atom move = 1 4.78109e-11 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.476 | 43.476 | 43.476 | 0.0 | 90.17 Neigh | 2.1204 | 2.1204 | 2.1204 | 0.0 | 4.40 Comm | 1.0067 | 1.0067 | 1.0067 | 0.0 | 2.09 Output | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.00 Modify | 0.019408 | 0.019408 | 0.019408 | 0.0 | 0.04 Other | | 1.59 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74958 ave 74958 max 74958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74958 Ave neighs/atom = 646.19 Neighbor list builds = 186 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111733 -214.78494 -214.78494 -34.146935 69.646248 21.237081 -193.32413 -214.78494 0 111800 -214.78771 -214.78771 2.8509785 6.8662141 2.1783163 -0.49159494 -214.78771 0 111900 -214.7878 -214.7878 0.34630521 0.12743308 0.28951194 0.6219706 -214.7878 0 112000 -214.78781 -214.78781 -0.32987293 -0.86375199 -0.46092071 0.33505391 -214.78781 0 112100 -214.78781 -214.78781 0.049693966 0.058533398 0.054809135 0.035739364 -214.78781 0 112174 -214.78781 -214.78781 -0.019482997 -0.02442881 -0.031789181 -0.002231001 -214.78781 0 Loop time of 19.2681 on 1 procs for 441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.784940377 -214.78780605 -214.78780605 Force two-norm initial, final = 0.655548 0.000126717 Force max component initial, final = 0.60255 9.90582e-05 Final line search alpha, max atom move = 1 9.90582e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.547 | 16.547 | 16.547 | 0.0 | 85.88 Neigh | 1.483 | 1.483 | 1.483 | 0.0 | 7.70 Comm | 0.35117 | 0.35117 | 0.35117 | 0.0 | 1.82 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.01 Other | | 0.885 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75002 ave 75002 max 75002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75002 Ave neighs/atom = 646.569 Neighbor list builds = 130 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112174 -214.86855 -214.86855 -35.914128 67.588097 27.341251 -202.67173 -214.86855 0 112200 -214.87127 -214.87127 -4.3489158 12.30554 -18.759 -6.5932881 -214.87127 0 112300 -214.87172 -214.87172 -3.4851325 -2.9304537 -0.83828228 -6.6866615 -214.87172 0 112400 -214.87177 -214.87177 -0.86480846 -4.8731561 7.2480217 -4.969291 -214.87177 0 112500 -214.87179 -214.87179 -0.59426688 -1.5899116 -0.20396766 0.011078668 -214.87179 0 112600 -214.87179 -214.87179 0.040573829 0.035962186 0.072184017 0.013575283 -214.87179 0 112700 -214.87179 -214.87179 0.0074722385 0.052033139 -0.021754382 -0.0078620415 -214.87179 0 112800 -214.87179 -214.87179 0.0041251823 0.0031359467 0.00022487256 0.0090147276 -214.87179 0 112900 -214.87179 -214.87179 0.0052848561 -0.0021287934 -0.0024411946 0.020424556 -214.87179 0 113000 -214.87179 -214.87179 2.6001588e-05 0.0001046578 9.5377898e-05 -0.00012203093 -214.87179 0 113017 -214.87179 -214.87179 1.668801e-05 3.9313108e-05 3.3396388e-05 -2.2645466e-05 -214.87179 0 Loop time of 36.1837 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.868548178 -214.871789592 -214.871789592 Force two-norm initial, final = 0.683635 1.75686e-07 Force max component initial, final = 0.631512 1.2243e-07 Final line search alpha, max atom move = 1 1.2243e-07 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.01 | 32.01 | 32.01 | 0.0 | 88.47 Neigh | 2.2943 | 2.2943 | 2.2943 | 0.0 | 6.34 Comm | 0.61603 | 0.61603 | 0.61603 | 0.0 | 1.70 Output | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.00 Modify | 0.0022693 | 0.0022693 | 0.0022693 | 0.0 | 0.01 Other | | 1.26 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75046 ave 75046 max 75046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75046 Ave neighs/atom = 646.948 Neighbor list builds = 198 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113017 -214.95426 -214.95426 -36.41308 60.495551 33.959249 -203.69404 -214.95426 0 113100 -214.95756 -214.95756 1.4767617 0.73691707 1.1768745 2.5164934 -214.95756 0 113200 -214.95764 -214.95764 -0.26675035 -0.07050212 -0.027091527 -0.70265741 -214.95764 0 113300 -214.95764 -214.95764 0.36940287 0.041483849 0.57386733 0.49285743 -214.95764 0 113400 -214.95764 -214.95764 -0.064444571 -0.11648977 0.66113629 -0.73798023 -214.95764 0 113500 -214.95764 -214.95764 0.049220518 0.071396668 0.04859558 0.027669307 -214.95764 0 113600 -214.95764 -214.95764 0.011056673 -0.0057669709 0.043038972 -0.0041019828 -214.95764 0 113700 -214.95764 -214.95764 -0.024250706 0.005377526 -0.085557042 0.0074273975 -214.95764 0 113800 -214.95764 -214.95764 -0.0012603568 -0.026830407 0.022618928 0.00043040908 -214.95764 0 113900 -214.95764 -214.95764 -1.2478612e-05 8.7031687e-05 -9.6973267e-05 -2.7494256e-05 -214.95764 0 113990 -214.95764 -214.95764 -8.6088428e-05 -9.6760617e-05 -4.4040913e-05 -0.00011746375 -214.95764 0 Loop time of 40.38 on 1 procs for 973 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.954255501 -214.957639077 -214.957639077 Force two-norm initial, final = 0.683221 4.95112e-07 Force max component initial, final = 0.634519 3.66003e-07 Final line search alpha, max atom move = 1 3.66003e-07 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.453 | 36.453 | 36.453 | 0.0 | 90.28 Neigh | 1.3127 | 1.3127 | 1.3127 | 0.0 | 3.25 Comm | 0.78065 | 0.78065 | 0.78065 | 0.0 | 1.93 Output | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.00 Modify | 0.0025373 | 0.0025373 | 0.0025373 | 0.0 | 0.01 Other | | 1.83 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113990 -215.03829 -215.03829 -35.319977 48.31678 41.697636 -195.97435 -215.03829 0 114000 -215.04065 -215.04065 45.28872 113.19396 26.815909 -4.1437096 -215.04065 0 114100 -215.0415 -215.0415 -0.58864084 -2.2659848 1.0846156 -0.58455331 -215.0415 0 114200 -215.04152 -215.04152 -0.37157149 -1.5050214 0.42580223 -0.035495337 -215.04152 0 114300 -215.04152 -215.04152 -0.024195186 -0.054058082 0.0400584 -0.058585875 -215.04152 0 114400 -215.04152 -215.04152 -0.00064135238 -0.0066671047 0.0046082562 0.00013479132 -215.04152 0 114500 -215.04152 -215.04152 -0.00015182581 -8.5071434e-06 -0.00019493768 -0.00025203261 -215.04152 0 114600 -215.04152 -215.04152 -1.5942496e-06 3.5184043e-06 -7.2036465e-06 -1.0975064e-06 -215.04152 0 114700 -215.04152 -215.04152 -2.6099178e-09 -5.6527712e-09 2.309629e-09 -4.4866112e-09 -215.04152 0 114800 -215.04152 -215.04152 -5.7508051e-08 -8.7551242e-09 -9.6894196e-08 -6.6874833e-08 -215.04152 0 114900 -215.04152 -215.04152 2.1875522e-10 -1.2771154e-09 1.0707542e-09 8.6262682e-10 -215.04152 0 115000 -215.04152 -215.04152 1.2170772e-09 4.2080929e-09 -9.7191832e-10 4.1505692e-10 -215.04152 0 115062 -215.04152 -215.04152 -2.074945e-10 -1.1191898e-09 1.6753164e-10 3.2917468e-10 -215.04152 0 Loop time of 44.0241 on 1 procs for 1072 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.038289608 -215.041523701 -215.041523701 Force two-norm initial, final = 0.654592 3.80823e-12 Force max component initial, final = 0.610304 3.48369e-12 Final line search alpha, max atom move = 1 3.48369e-12 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.412 | 40.412 | 40.412 | 0.0 | 91.80 Neigh | 0.90476 | 0.90476 | 0.90476 | 0.0 | 2.06 Comm | 1.0207 | 1.0207 | 1.0207 | 0.0 | 2.32 Output | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.00 Modify | 0.0029147 | 0.0029147 | 0.0029147 | 0.0 | 0.01 Other | | 1.683 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115062 -215.11642 -215.11642 -33.051854 30.789245 49.815217 -179.76002 -215.11642 0 115100 -215.11892 -215.11892 -1.0974791 -5.0045583 7.2759517 -5.5638306 -215.11892 0 115200 -215.11915 -215.11915 0.65284966 6.6459914 -2.6511391 -2.0363033 -215.11915 0 115300 -215.11921 -215.11921 3.6009275 2.2522325 1.8583841 6.6921658 -215.11921 0 115400 -215.11921 -215.11921 -0.080213688 -0.29422843 0.043222838 0.010364531 -215.11921 0 115500 -215.11921 -215.11921 -0.0008187923 -0.005287982 0.001169581 0.0016620241 -215.11921 0 115504 -215.11921 -215.11921 -0.0020333054 0.0043851868 -0.0058484934 -0.0046366097 -215.11921 0 Loop time of 20.3938 on 1 procs for 442 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.11642347 -215.119214759 -215.119214759 Force two-norm initial, final = 0.600467 2.77184e-05 Force max component initial, final = 0.559666 1.82026e-05 Final line search alpha, max atom move = 1 1.82026e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.709 | 16.709 | 16.709 | 0.0 | 81.93 Neigh | 2.372 | 2.372 | 2.372 | 0.0 | 11.63 Comm | 0.62742 | 0.62742 | 0.62742 | 0.0 | 3.08 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 0.01 Other | | 0.6834 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 210 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115504 -215.18438 -215.18438 -28.140813 10.18966 59.229082 -153.84118 -215.18438 0 115600 -215.18645 -215.18645 -1.6702339 -3.0003828 -3.8886153 1.8782964 -215.18645 0 115700 -215.18649 -215.18649 -0.027199284 0.10306821 -0.047252425 -0.13741363 -215.18649 0 115800 -215.18649 -215.18649 0.080388652 0.088641256 0.12000414 0.032520563 -215.18649 0 115900 -215.18649 -215.18649 0.022394474 -0.01815005 -0.016256 0.10158947 -215.18649 0 116000 -215.18649 -215.18649 -0.0024459892 -0.0031036035 0.00061311453 -0.0048474785 -215.18649 0 116100 -215.18649 -215.18649 -0.00027168198 -0.0032701121 0.0007047741 0.0017502921 -215.18649 0 116200 -215.18649 -215.18649 -5.0446331e-05 -0.00010206716 -5.5869353e-05 6.5975191e-06 -215.18649 0 116298 -215.18649 -215.18649 -4.8649546e-06 -8.7936625e-06 -3.5514833e-06 -2.2497182e-06 -215.18649 0 Loop time of 33.3701 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.184383369 -215.186493489 -215.186493489 Force two-norm initial, final = 0.524267 3.05793e-08 Force max component initial, final = 0.478859 2.73646e-08 Final line search alpha, max atom move = 1 2.73646e-08 Iterations, force evaluations = 794 1587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.999 | 29.999 | 29.999 | 0.0 | 89.90 Neigh | 1.3958 | 1.3958 | 1.3958 | 0.0 | 4.18 Comm | 0.57601 | 0.57601 | 0.57601 | 0.0 | 1.73 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.0021415 | 0.0021415 | 0.0021415 | 0.0 | 0.01 Other | | 1.396 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 Neighbor list builds = 120 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116298 -215.2384 -215.2384 -22.137363 -13.532612 67.53379 -120.41327 -215.2384 0 116300 -215.23851 -215.23851 -15.107008 -17.157268 -22.395891 -5.7678657 -215.23851 0 116400 -215.23973 -215.23973 -4.2602003 1.9354639 -2.2133346 -12.50273 -215.23973 0 116500 -215.23975 -215.23975 -0.18179263 -0.19033644 0.021015657 -0.3760571 -215.23975 0 116600 -215.23975 -215.23975 0.077251216 0.25482206 0.13661767 -0.15968608 -215.23975 0 116700 -215.23975 -215.23975 0.0043844551 0.0069322681 0.0067410871 -0.00051998998 -215.23975 0 116800 -215.23975 -215.23975 8.8630862e-05 0.00010640021 8.9284499e-05 7.0207877e-05 -215.23975 0 116900 -215.23975 -215.23975 8.3224692e-07 1.8082337e-06 -2.1596679e-07 9.0447387e-07 -215.23975 0 117000 -215.23975 -215.23975 -5.3555085e-09 -8.2234032e-09 -9.6139943e-09 1.7708721e-09 -215.23975 0 117100 -215.23975 -215.23975 1.0025771e-08 5.5815309e-09 1.9412912e-08 5.0828686e-09 -215.23975 0 117115 -215.23975 -215.23975 1.8235791e-09 1.0522987e-09 6.0859635e-09 -1.6675249e-09 -215.23975 0 Loop time of 33.5993 on 1 procs for 817 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.238399937 -215.239747115 -215.239747115 Force two-norm initial, final = 0.439336 2.19143e-11 Force max component initial, final = 0.374738 1.89327e-11 Final line search alpha, max atom move = 1 1.89327e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.225 | 31.225 | 31.225 | 0.0 | 92.93 Neigh | 0.67624 | 0.67624 | 0.67624 | 0.0 | 2.01 Comm | 0.57147 | 0.57147 | 0.57147 | 0.0 | 1.70 Output | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.00 Modify | 0.0021219 | 0.0021219 | 0.0021219 | 0.0 | 0.01 Other | | 1.124 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74966 ave 74966 max 74966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74966 Ave neighs/atom = 646.259 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117115 -215.27592 -215.27592 -15.41016 -38.217564 75.065306 -83.078221 -215.27592 0 117200 -215.27658 -215.27658 0.16685574 -1.6790567 0.86466175 1.3149622 -215.27658 0 117300 -215.27661 -215.27661 -0.011461996 -0.42180669 0.68050169 -0.29308099 -215.27661 0 117400 -215.27661 -215.27661 0.14207844 0.48370262 0.49370193 -0.55116923 -215.27661 0 117500 -215.27661 -215.27661 0.38657805 0.55854614 0.38280775 0.21838027 -215.27661 0 117600 -215.27661 -215.27661 0.060858283 0.011800632 0.088986124 0.081788093 -215.27661 0 117700 -215.27661 -215.27661 0.00027718583 0.0017479497 -0.003481954 0.0025655618 -215.27661 0 117800 -215.27661 -215.27661 -0.00066391119 -0.00152073 -0.00027378401 -0.00019721956 -215.27661 0 117900 -215.27661 -215.27661 -2.7767075e-06 2.8106281e-06 -2.1769074e-06 -8.9638432e-06 -215.27661 0 118000 -215.27661 -215.27661 1.8172827e-08 -3.1931444e-08 -8.0645235e-09 9.4514449e-08 -215.27661 0 118100 -215.27661 -215.27661 -2.6404257e-09 1.6441674e-11 -8.2038048e-09 2.6608593e-10 -215.27661 0 118176 -215.27661 -215.27661 -8.9215279e-10 -1.5194418e-09 -1.6598775e-09 5.028609e-10 -215.27661 0 Loop time of 43.7172 on 1 procs for 1061 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.27592333 -215.276608831 -215.276608831 Force two-norm initial, final = 0.372495 7.55848e-12 Force max component initial, final = 0.258511 5.16287e-12 Final line search alpha, max atom move = 1 5.16287e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.342 | 40.342 | 40.342 | 0.0 | 92.28 Neigh | 1.0692 | 1.0692 | 1.0692 | 0.0 | 2.45 Comm | 0.77538 | 0.77538 | 0.77538 | 0.0 | 1.77 Output | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.00 Modify | 0.0027876 | 0.0027876 | 0.0027876 | 0.0 | 0.01 Other | | 1.528 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74958 ave 74958 max 74958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74958 Ave neighs/atom = 646.19 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118176 -215.29618 -215.29618 -8.0048451 -60.437438 80.595619 -44.172717 -215.29618 0 118200 -215.29641 -215.29641 0.57995562 2.7116557 -0.54471382 -0.42707501 -215.29641 0 118300 -215.29644 -215.29644 -0.64972821 -1.4775932 0.10496025 -0.5765517 -215.29644 0 118400 -215.29644 -215.29644 -0.14434214 -0.62815584 -0.060512181 0.25564162 -215.29644 0 118500 -215.29644 -215.29644 0.28460385 0.091766346 0.32146956 0.44057565 -215.29644 0 118600 -215.29644 -215.29644 0.10699602 0.061526979 0.15659376 0.10286731 -215.29644 0 118700 -215.29644 -215.29644 -0.0083936461 -0.040969819 0.0096453284 0.006143552 -215.29644 0 118800 -215.29644 -215.29644 0.00061259937 0.0010841979 -0.00014888671 0.00090248695 -215.29644 0 118835 -215.29644 -215.29644 -6.3250703e-05 0.00038721707 -0.00032417481 -0.00025279437 -215.29644 0 Loop time of 27.2658 on 1 procs for 659 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.296180708 -215.296441099 -215.296441099 Force two-norm initial, final = 0.343657 6.41941e-06 Force max component initial, final = 0.250762 1.34551e-06 Final line search alpha, max atom move = 1 1.34551e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.857 | 24.857 | 24.857 | 0.0 | 91.16 Neigh | 0.74078 | 0.74078 | 0.74078 | 0.0 | 2.72 Comm | 0.59508 | 0.59508 | 0.59508 | 0.0 | 2.18 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 Modify | 0.022136 | 0.022136 | 0.022136 | 0.0 | 0.08 Other | | 1.051 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 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 : 118835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118835 -215.30034 -215.30034 -2.0567506 -79.547076 82.455728 -9.0789046 -215.30034 0 118900 -215.30045 -215.30045 -0.1143611 0.055554692 -0.61052412 0.21188611 -215.30045 0 119000 -215.30045 -215.30045 -0.11901737 -0.064287317 -0.14191276 -0.15085202 -215.30045 0 119100 -215.30045 -215.30045 0.034417648 0.047032445 0.2750494 -0.2188289 -215.30045 0 119200 -215.30045 -215.30045 -0.012594951 -0.014133023 -0.013694727 -0.0099571029 -215.30045 0 119300 -215.30045 -215.30045 -0.00032352497 -0.0014026408 0.002943779 -0.0025117132 -215.30045 0 119400 -215.30045 -215.30045 -3.1887662e-06 -6.1780964e-06 -2.7294083e-06 -6.5879397e-07 -215.30045 0 119500 -215.30045 -215.30045 -1.9158364e-07 -1.4731098e-07 -2.079711e-07 -2.1946885e-07 -215.30045 0 119600 -215.30045 -215.30045 7.4745264e-09 6.0438994e-09 -2.857131e-09 1.9236811e-08 -215.30045 0 119700 -215.30045 -215.30045 1.0107206e-09 8.2979322e-10 9.5173188e-11 2.1071954e-09 -215.30045 0 119741 -215.30045 -215.30045 -5.0195678e-10 -3.1619137e-09 -8.3098712e-10 2.4870304e-09 -215.30045 0 Loop time of 36.4761 on 1 procs for 906 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.300339836 -215.30044768 -215.30044768 Force two-norm initial, final = 0.357684 1.34438e-11 Force max component initial, final = 0.256537 9.84078e-12 Final line search alpha, max atom move = 1 9.84078e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.323 | 34.323 | 34.323 | 0.0 | 94.10 Neigh | 0.11755 | 0.11755 | 0.11755 | 0.0 | 0.32 Comm | 0.59401 | 0.59401 | 0.59401 | 0.0 | 1.63 Output | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.00 Modify | 0.0023785 | 0.0023785 | 0.0023785 | 0.0 | 0.01 Other | | 1.439 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 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 : 119741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119741 -215.28894 -215.28894 5.3681087 -0.67870285 -9.4804072 26.263436 -215.28894 0 119800 -215.28901 -215.28901 0.0041896053 -0.098177295 0.09851402 0.01223209 -215.28901 0 119900 -215.28901 -215.28901 -0.016883174 -0.031357897 -0.0090564183 -0.010235208 -215.28901 0 120000 -215.28901 -215.28901 -0.0024244806 -0.010223937 -0.0042032869 0.0071537824 -215.28901 0 120044 -215.28901 -215.28901 -0.00069344752 -0.0010178439 -0.00048856437 -0.00057393427 -215.28901 0 Loop time of 12.3902 on 1 procs for 303 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.28894495 -215.289008072 -215.289008072 Force two-norm initial, final = 0.0887001 5.20661e-06 Force max component initial, final = 0.08171 3.1668e-06 Final line search alpha, max atom move = 1 3.1668e-06 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.502 | 11.502 | 11.502 | 0.0 | 92.83 Neigh | 0.16677 | 0.16677 | 0.16677 | 0.0 | 1.35 Comm | 0.19413 | 0.19413 | 0.19413 | 0.0 | 1.57 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.01 Other | | 0.5261 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 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 : 120044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120044 -215.27738 -215.27738 4.8174292 -90.366435 78.405689 26.413033 -215.27738 0 120100 -215.27754 -215.27754 -0.11246203 -0.28763608 0.17681075 -0.22656076 -215.27754 0 120200 -215.27754 -215.27754 -0.031417616 0.12489887 0.030718468 -0.24987019 -215.27754 0 120300 -215.27754 -215.27754 0.040438882 0.011230899 0.0080862033 0.10199954 -215.27754 0 120400 -215.27754 -215.27754 0.0067495898 0.021375667 0.029421144 -0.030548041 -215.27754 0 120500 -215.27754 -215.27754 0.00018848846 -0.0035710178 0.0053854592 -0.001248976 -215.27754 0 120600 -215.27754 -215.27754 3.6272764e-05 4.1948711e-05 2.2955157e-05 4.3914424e-05 -215.27754 0 120700 -215.27754 -215.27754 1.8840625e-06 2.1543475e-06 1.8242327e-06 1.6736074e-06 -215.27754 0 120800 -215.27754 -215.27754 5.7642018e-09 1.3957983e-08 3.3230515e-08 -2.9895893e-08 -215.27754 0 120900 -215.27754 -215.27754 -1.7781513e-10 -5.3420987e-09 -1.1712357e-08 1.6521011e-08 -215.27754 0 120968 -215.27754 -215.27754 -2.6604739e-09 -1.361606e-09 -2.5801314e-09 -4.0396842e-09 -215.27754 0 Loop time of 37.4442 on 1 procs for 924 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.277378008 -215.277544813 -215.277544813 Force two-norm initial, final = 0.381652 1.56774e-11 Force max component initial, final = 0.281154 1.25679e-11 Final line search alpha, max atom move = 1 1.25679e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.984 | 34.984 | 34.984 | 0.0 | 93.43 Neigh | 0.28006 | 0.28006 | 0.28006 | 0.0 | 0.75 Comm | 0.5857 | 0.5857 | 0.5857 | 0.0 | 1.56 Output | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.00 Modify | 0.018783 | 0.018783 | 0.018783 | 0.0 | 0.05 Other | | 1.575 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74418 ave 74418 max 74418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74418 Ave neighs/atom = 641.534 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120968 -215.25684 -215.25684 8.3956811 -95.790338 74.448314 46.529067 -215.25684 0 121000 -215.25712 -215.25712 0.78125406 0.86493691 0.60942995 0.86939533 -215.25712 0 121100 -215.25714 -215.25714 0.094237244 0.043284921 -0.027598135 0.26702494 -215.25714 0 121200 -215.25714 -215.25714 0.031161553 0.05300268 -0.036187844 0.076669823 -215.25714 0 121300 -215.25714 -215.25714 0.0099927125 0.014200522 0.015107804 0.0006698118 -215.25714 0 121400 -215.25714 -215.25714 0.0094017318 0.0042754155 0.0097896917 0.014140088 -215.25714 0 121500 -215.25714 -215.25714 -0.0026776769 -0.0066062918 -0.00043883714 -0.00098790189 -215.25714 0 121600 -215.25714 -215.25714 5.2383885e-06 -7.6707964e-05 0.00018863751 -9.6214379e-05 -215.25714 0 121700 -215.25714 -215.25714 1.3313512e-06 3.6609576e-06 -2.0733803e-06 2.4064763e-06 -215.25714 0 121800 -215.25714 -215.25714 1.7072828e-09 2.6295664e-09 -1.6062371e-08 1.8554653e-08 -215.25714 0 121896 -215.25714 -215.25714 1.7686644e-09 3.3167986e-09 1.043853e-09 9.4534152e-10 -215.25714 0 Loop time of 37.8357 on 1 procs for 928 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.256842056 -215.257137974 -215.257137974 Force two-norm initial, final = 0.405555 1.15935e-11 Force max component initial, final = 0.298038 1.03246e-11 Final line search alpha, max atom move = 1 1.03246e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.231 | 35.231 | 35.231 | 0.0 | 93.12 Neigh | 0.60514 | 0.60514 | 0.60514 | 0.0 | 1.60 Comm | 0.58458 | 0.58458 | 0.58458 | 0.0 | 1.55 Output | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.00 Modify | 0.0024264 | 0.0024264 | 0.0024264 | 0.0 | 0.01 Other | | 1.412 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74206 ave 74206 max 74206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74206 Ave neighs/atom = 639.707 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 : 121896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121896 -215.23148 -215.23148 10.703458 -93.570029 67.183343 58.49706 -215.23148 0 121900 -215.23168 -215.23168 13.592738 -39.60331 -3.8798777 84.261401 -215.23168 0 122000 -215.23186 -215.23186 -1.0693652 -1.5656887 -0.20922918 -1.4331778 -215.23186 0 122100 -215.23186 -215.23186 -0.23765192 -0.41514607 -0.0091571037 -0.28865258 -215.23186 0 122200 -215.23186 -215.23186 -0.38395516 -0.56684772 0.071165836 -0.6561836 -215.23186 0 122300 -215.23187 -215.23187 -0.017853137 0.0010993455 -0.06081294 0.0061541846 -215.23187 0 122400 -215.23187 -215.23187 -0.00092246187 0.00056922968 -0.0052971317 0.0019605165 -215.23187 0 122500 -215.23187 -215.23187 -6.97067e-06 -3.156444e-05 -3.9291611e-06 1.4581591e-05 -215.23187 0 122600 -215.23187 -215.23187 -8.2948595e-07 -2.2211222e-05 8.7227341e-06 1.100003e-05 -215.23187 0 122694 -215.23187 -215.23187 -1.5620156e-08 -1.974564e-08 -3.9364045e-08 1.2249215e-08 -215.23187 0 Loop time of 32.5189 on 1 procs for 798 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.23147966 -215.231865019 -215.231865019 Force two-norm initial, final = 0.403944 1.78315e-10 Force max component initial, final = 0.291145 1.22454e-10 Final line search alpha, max atom move = 1 1.22454e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.084 | 30.084 | 30.084 | 0.0 | 92.51 Neigh | 0.40124 | 0.40124 | 0.40124 | 0.0 | 1.23 Comm | 0.66289 | 0.66289 | 0.66289 | 0.0 | 2.04 Output | 0.020869 | 0.020869 | 0.020869 | 0.0 | 0.06 Modify | 0.0020876 | 0.0020876 | 0.0020876 | 0.0 | 0.01 Other | | 1.348 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74210 ave 74210 max 74210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74210 Ave neighs/atom = 639.741 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122694 -215.20515 -215.20515 11.17739 -85.061288 57.820009 60.77345 -215.20515 0 122700 -215.20542 -215.20542 1.1305391 0.11892772 5.6043005 -2.331611 -215.20542 0 122800 -215.20553 -215.20553 -0.24710885 -2.2743134 0.96856981 0.564417 -215.20553 0 122900 -215.20554 -215.20554 0.10522906 -0.02846868 0.5199031 -0.17574723 -215.20554 0 123000 -215.20554 -215.20554 -0.48496743 -0.15865895 -0.99930575 -0.29693759 -215.20554 0 123100 -215.20554 -215.20554 -0.17207203 -0.042835342 -0.19066055 -0.2827202 -215.20554 0 123177 -215.20554 -215.20554 0.0032347974 -0.0050904533 0.0042558138 0.010539032 -215.20554 0 Loop time of 20.0311 on 1 procs for 483 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.205152924 -215.205539192 -215.205539192 Force two-norm initial, final = 0.37403 4.09534e-05 Force max component initial, final = 0.264687 3.27911e-05 Final line search alpha, max atom move = 1 3.27911e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.453 | 18.453 | 18.453 | 0.0 | 92.12 Neigh | 0.51992 | 0.51992 | 0.51992 | 0.0 | 2.60 Comm | 0.36893 | 0.36893 | 0.36893 | 0.0 | 1.84 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0012105 | 0.0012105 | 0.0012105 | 0.0 | 0.01 Other | | 0.6875 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73966 ave 73966 max 73966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73966 Ave neighs/atom = 637.638 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123177 -215.18115 -215.18115 10.698663 -71.074049 46.823087 56.346951 -215.18115 0 123200 -215.18143 -215.18143 2.7836847 16.072821 -1.3328788 -6.3888876 -215.18143 0 123300 -215.18146 -215.18146 -0.055770056 0.028548779 0.5849781 -0.78083705 -215.18146 0 123400 -215.18146 -215.18146 -0.1472934 -0.26963012 -0.65966422 0.48741414 -215.18146 0 123500 -215.18146 -215.18146 0.16354794 0.38947907 0.19591668 -0.094751941 -215.18146 0 123600 -215.18146 -215.18146 0.01726434 -0.025464247 0.010181122 0.067076146 -215.18146 0 123700 -215.18146 -215.18146 0.0075198507 -0.039732581 0.020953836 0.041338297 -215.18146 0 123800 -215.18146 -215.18146 0.0019389261 -0.0069144277 -0.017678098 0.030409304 -215.18146 0 123900 -215.18146 -215.18146 -0.00011949723 -0.00066313717 -0.00047881871 0.00078346418 -215.18146 0 123978 -215.18146 -215.18146 -3.3602969e-08 -3.0669194e-07 6.2400473e-07 -4.181217e-07 -215.18146 0 Loop time of 32.8079 on 1 procs for 801 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.181149903 -215.181462191 -215.181462191 Force two-norm initial, final = 0.319884 9.88013e-09 Force max component initial, final = 0.221178 1.94162e-09 Final line search alpha, max atom move = 1 1.94162e-09 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.283 | 30.283 | 30.283 | 0.0 | 92.30 Neigh | 0.45867 | 0.45867 | 0.45867 | 0.0 | 1.40 Comm | 0.54274 | 0.54274 | 0.54274 | 0.0 | 1.65 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.0021238 | 0.0021238 | 0.0021238 | 0.0 | 0.01 Other | | 1.521 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74178 ave 74178 max 74178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74178 Ave neighs/atom = 639.466 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 : 123978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123978 -215.16204 -215.16204 8.2353841 -53.773319 34.069513 44.409957 -215.16204 0 124000 -215.16221 -215.16221 -1.264152 0.78673415 -2.3361659 -2.2430242 -215.16221 0 124100 -215.16223 -215.16223 -0.045815451 -0.26493048 -0.096394187 0.22387832 -215.16223 0 124200 -215.16223 -215.16223 0.11307031 0.16092998 -0.044360938 0.2226419 -215.16223 0 124300 -215.16223 -215.16223 -0.01543865 -0.027172616 0.00011562668 -0.01925896 -215.16223 0 124400 -215.16223 -215.16223 -0.0008221348 0.00047557342 0.00010878519 -0.003050763 -215.16223 0 124500 -215.16223 -215.16223 0.00010080072 -1.5571177e-05 0.00095350904 -0.00063553569 -215.16223 0 124600 -215.16223 -215.16223 0.00011099922 0.00015265984 0.00011274479 6.7593036e-05 -215.16223 0 124700 -215.16223 -215.16223 3.1916732e-07 5.1004077e-05 -4.8047727e-05 -1.9988477e-06 -215.16223 0 124800 -215.16223 -215.16223 3.1438833e-10 -2.7678161e-09 3.9396272e-09 -2.2864609e-10 -215.16223 0 124889 -215.16223 -215.16223 -3.7635282e-10 -6.1716239e-10 -6.8540965e-10 1.735136e-10 -215.16223 0 Loop time of 37.0046 on 1 procs for 911 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.162036786 -215.1622317 -215.1622317 Force two-norm initial, final = 0.24344 7.69716e-12 Force max component initial, final = 0.16735 2.13292e-12 Final line search alpha, max atom move = 1 2.13292e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.622 | 34.622 | 34.622 | 0.0 | 93.56 Neigh | 0.27249 | 0.27249 | 0.27249 | 0.0 | 0.74 Comm | 0.83273 | 0.83273 | 0.83273 | 0.0 | 2.25 Output | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.00 Modify | 0.0023727 | 0.0023727 | 0.0023727 | 0.0 | 0.01 Other | | 1.275 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 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 : 124889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124889 -215.1496 -215.1496 4.9626806 -34.528225 20.746539 28.669729 -215.1496 0 124900 -215.14967 -215.14967 -0.83691186 0.63413563 0.34920149 -3.4940727 -215.14967 0 125000 -215.14968 -215.14968 -0.55897402 -0.97611746 -0.49347204 -0.20733254 -215.14968 0 125100 -215.14968 -215.14968 -0.30680451 -0.24785792 -0.2355452 -0.4370104 -215.14968 0 125200 -215.14968 -215.14968 -0.018016696 -0.01598231 0.12818034 -0.16624812 -215.14968 0 125300 -215.14968 -215.14968 -0.054998794 -0.080962481 -0.021023047 -0.063010853 -215.14968 0 125400 -215.14968 -215.14968 -4.5027391e-05 -6.6392951e-05 -2.4605773e-05 -4.408345e-05 -215.14968 0 125500 -215.14968 -215.14968 -1.0933804e-07 -1.2462213e-06 7.5697235e-07 1.6123483e-07 -215.14968 0 125600 -215.14968 -215.14968 9.9827899e-09 -2.6295072e-09 2.9997826e-08 2.5800508e-09 -215.14968 0 125700 -215.14968 -215.14968 5.5253153e-10 -1.3384869e-09 5.7694811e-09 -2.7733996e-09 -215.14968 0 125728 -215.14968 -215.14968 -5.0387083e-10 -1.0005228e-09 -5.2758483e-10 1.649511e-11 -215.14968 0 Loop time of 34.5152 on 1 procs for 839 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 = -215.149600299 -215.149682852 -215.149682852 Force two-norm initial, final = 0.155155 5.72184e-12 Force max component initial, final = 0.107463 3.11444e-12 Final line search alpha, max atom move = 1 3.11444e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.679 | 32.679 | 32.679 | 0.0 | 94.68 Neigh | 0.1503 | 0.1503 | 0.1503 | 0.0 | 0.44 Comm | 0.41218 | 0.41218 | 0.41218 | 0.0 | 1.19 Output | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.00 Modify | 0.0022948 | 0.0022948 | 0.0022948 | 0.0 | 0.01 Other | | 1.271 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74134 ave 74134 max 74134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74134 Ave neighs/atom = 639.086 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 : 125728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125728 -215.14491 -215.14491 1.9203328 -12.723172 7.6493669 10.834803 -215.14491 0 125800 -215.14492 -215.14492 0.079825404 0.31019179 0.060530087 -0.13124567 -215.14492 0 125900 -215.14492 -215.14492 0.14568746 0.17576073 -0.01591171 0.27721336 -215.14492 0 126000 -215.14492 -215.14492 -0.0046647023 0.031641013 -0.01595427 -0.02968085 -215.14492 0 126100 -215.14492 -215.14492 1.7612552e-05 0.00011886901 -0.00015870246 9.2671114e-05 -215.14492 0 126105 -215.14492 -215.14492 -0.00073734681 -0.00065770384 0.00023015398 -0.0017844906 -215.14492 0 Loop time of 16.2772 on 1 procs for 377 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 = -215.144907932 -215.144922244 -215.144922244 Force two-norm initial, final = 0.0577973 6.02749e-06 Force max component initial, final = 0.0395998 5.55397e-06 Final line search alpha, max atom move = 1 5.55397e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.381 | 15.381 | 15.381 | 0.0 | 94.49 Neigh | 0.089417 | 0.089417 | 0.089417 | 0.0 | 0.55 Comm | 0.28061 | 0.28061 | 0.28061 | 0.0 | 1.72 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.01 Other | | 0.5253 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 126105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126105 -215.14834 -215.14834 -1.7895255 8.650912 -5.8585706 -8.160918 -215.14834 0 126200 -215.14834 -215.14834 -0.11991338 -0.3263085 -0.19339508 0.15996344 -215.14834 0 126300 -215.14834 -215.14834 -0.021503932 -0.21899386 -0.058433802 0.21291587 -215.14834 0 126400 -215.14834 -215.14834 -0.085802274 -0.11471365 -0.12062578 -0.022067386 -215.14834 0 126500 -215.14834 -215.14834 -0.017382128 0.14551612 -0.11418493 -0.083477571 -215.14834 0 126600 -215.14834 -215.14834 0.0012888738 0.0036862182 0.0075476886 -0.0073672855 -215.14834 0 126664 -215.14834 -215.14834 0.00035577798 0.00015122097 0.0006080284 0.00030808456 -215.14834 0 Loop time of 24.0249 on 1 procs for 559 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 = -215.148336502 -215.148344839 -215.148344839 Force two-norm initial, final = 0.0417509 2.32929e-06 Force max component initial, final = 0.0269255 1.89248e-06 Final line search alpha, max atom move = 1 1.89248e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.554 | 22.554 | 22.554 | 0.0 | 93.88 Neigh | 0.094659 | 0.094659 | 0.094659 | 0.0 | 0.39 Comm | 0.39999 | 0.39999 | 0.39999 | 0.0 | 1.66 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0015342 | 0.0015342 | 0.0015342 | 0.0 | 0.01 Other | | 0.9746 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74166 ave 74166 max 74166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74166 Ave neighs/atom = 639.362 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126664 -215.1596 -215.1596 -5.0708969 30.098301 -19.229864 -26.081128 -215.1596 0 126700 -215.15966 -215.15966 0.73051462 -0.14040079 1.8742176 0.45772705 -215.15966 0 126800 -215.15967 -215.15967 -0.0083167062 -0.10061353 0.080902663 -0.005239251 -215.15967 0 126900 -215.15967 -215.15967 4.3263193e-05 -0.00083271021 0.0010502781 -8.777833e-05 -215.15967 0 127000 -215.15967 -215.15967 0.00041118041 0.0017432222 0.00060023104 -0.0011099121 -215.15967 0 127100 -215.15967 -215.15967 5.4352234e-09 3.3357411e-08 -8.4820448e-08 6.7768707e-08 -215.15967 0 127200 -215.15967 -215.15967 2.5920808e-09 5.9497358e-09 -1.8724875e-10 2.0137553e-09 -215.15967 0 127235 -215.15967 -215.15967 -1.8187095e-09 -5.3330008e-10 -2.7486153e-09 -2.1742131e-09 -215.15967 0 Loop time of 24.6692 on 1 procs for 571 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 = -215.159602567 -215.15966923 -215.15966923 Force two-norm initial, final = 0.138782 1.77706e-11 Force max component initial, final = 0.0936784 8.5552e-12 Final line search alpha, max atom move = 1 8.5552e-12 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.887 | 22.887 | 22.887 | 0.0 | 92.77 Neigh | 0.1997 | 0.1997 | 0.1997 | 0.0 | 0.81 Comm | 0.37833 | 0.37833 | 0.37833 | 0.0 | 1.53 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.0015953 | 0.0015953 | 0.0015953 | 0.0 | 0.01 Other | | 1.203 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74158 ave 74158 max 74158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74158 Ave neighs/atom = 639.293 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 : 127235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127235 -215.17772 -215.17772 -8.2470643 49.721503 -32.151417 -42.311279 -215.17772 0 127300 -215.17788 -215.17788 -0.93504873 -1.489515 0.27417525 -1.5898064 -215.17788 0 127400 -215.17789 -215.17789 -0.54894186 1.2919706 -1.8058329 -1.1329632 -215.17789 0 127500 -215.17789 -215.17789 -0.14930423 -0.36266846 0.09652204 -0.18176625 -215.17789 0 127600 -215.17789 -215.17789 0.03963059 0.18661897 -0.2508105 0.1830833 -215.17789 0 127700 -215.17789 -215.17789 0.015371309 0.016814893 0.0123557 0.016943335 -215.17789 0 127800 -215.17789 -215.17789 -0.00038635017 0.0013800699 -0.0022632133 -0.00027590718 -215.17789 0 127881 -215.17789 -215.17789 3.363328e-05 0.00050541107 4.5289057e-05 -0.00044980028 -215.17789 0 Loop time of 28.2681 on 1 procs for 646 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 = -215.177716058 -215.177888091 -215.177888091 Force two-norm initial, final = 0.228233 5.3003e-06 Force max component initial, final = 0.154749 1.57261e-06 Final line search alpha, max atom move = 1 1.57261e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.33 | 26.33 | 26.33 | 0.0 | 93.14 Neigh | 0.46182 | 0.46182 | 0.46182 | 0.0 | 1.63 Comm | 0.39837 | 0.39837 | 0.39837 | 0.0 | 1.41 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.0018091 | 0.0018091 | 0.0018091 | 0.0 | 0.01 Other | | 1.076 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 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 : 127881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127881 -215.201 -215.201 -10.000204 66.970966 -44.371821 -52.599756 -215.201 0 127900 -215.20125 -215.20125 5.1272255 10.853212 2.5606353 1.9678297 -215.20125 0 128000 -215.20128 -215.20128 -0.73786986 -0.17068775 -1.2521375 -0.7907843 -215.20128 0 128100 -215.20128 -215.20128 0.41822783 0.46863315 0.46528144 0.32076889 -215.20128 0 128200 -215.20129 -215.20129 -0.26027302 -0.4147851 -0.14321646 -0.2228175 -215.20129 0 128300 -215.20129 -215.20129 0.021096067 -0.00287148 0.0085397699 0.057619912 -215.20129 0 128400 -215.20129 -215.20129 0.030243381 0.042865851 0.056766227 -0.0089019351 -215.20129 0 128500 -215.20129 -215.20129 0.0052617066 0.0074228906 0.011629661 -0.0032674316 -215.20129 0 128600 -215.20129 -215.20129 0.00067792482 0.0081338604 -0.0047677954 -0.0013322905 -215.20129 0 128700 -215.20129 -215.20129 0.00015296852 -0.00010971092 0.00012936118 0.00043925531 -215.20129 0 128800 -215.20129 -215.20129 -8.860924e-05 -8.4999554e-05 -0.00012595295 -5.4875216e-05 -215.20129 0 128900 -215.20129 -215.20129 1.8876688e-07 -5.0749035e-07 1.495297e-06 -4.2150604e-07 -215.20129 0 128930 -215.20129 -215.20129 -6.0037982e-08 8.6521268e-10 -4.556915e-07 2.7471234e-07 -215.20129 0 Loop time of 45.681 on 1 procs for 1049 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 = -215.201001406 -215.201286127 -215.201286127 Force two-norm initial, final = 0.300983 1.90403e-09 Force max component initial, final = 0.208424 1.41835e-09 Final line search alpha, max atom move = 1 1.41835e-09 Iterations, force evaluations = 1049 2097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.445 | 42.445 | 42.445 | 0.0 | 92.92 Neigh | 0.5899 | 0.5899 | 0.5899 | 0.0 | 1.29 Comm | 0.70069 | 0.70069 | 0.70069 | 0.0 | 1.53 Output | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.00 Modify | 0.0029383 | 0.0029383 | 0.0029383 | 0.0 | 0.01 Other | | 1.942 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74126 ave 74126 max 74126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74126 Ave neighs/atom = 639.017 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128930 -215.22703 -215.22703 -11.094977 80.852218 -55.321601 -58.815546 -215.22703 0 129000 -215.22738 -215.22738 0.36251675 -0.38557167 0.087686654 1.3854352 -215.22738 0 129100 -215.22739 -215.22739 0.71480814 2.1087957 -1.0320226 1.0676514 -215.22739 0 129200 -215.22739 -215.22739 -0.04565018 0.7654254 -0.10499337 -0.79738257 -215.22739 0 129300 -215.22739 -215.22739 0.2468449 0.20098116 0.33213029 0.20742326 -215.22739 0 129400 -215.22739 -215.22739 0.00090591379 0.00044776166 -0.0013887652 0.0036587449 -215.22739 0 129500 -215.22739 -215.22739 7.03668e-05 0.00041966151 -0.00010653095 -0.00010203016 -215.22739 0 129600 -215.22739 -215.22739 1.0863994e-05 -2.3881123e-05 3.7783739e-05 1.8689364e-05 -215.22739 0 129699 -215.22739 -215.22739 -5.8207161e-06 -6.2012115e-06 -5.8476788e-06 -5.413258e-06 -215.22739 0 Loop time of 33.6508 on 1 procs for 769 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 = -215.227025819 -215.227394205 -215.227394205 Force two-norm initial, final = 0.357821 3.14542e-08 Force max component initial, final = 0.251608 1.92901e-08 Final line search alpha, max atom move = 1 1.92901e-08 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.028 | 31.028 | 31.028 | 0.0 | 92.21 Neigh | 0.59597 | 0.59597 | 0.59597 | 0.0 | 1.77 Comm | 0.59194 | 0.59194 | 0.59194 | 0.0 | 1.76 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.0022047 | 0.0022047 | 0.0022047 | 0.0 | 0.01 Other | | 1.433 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74182 ave 74182 max 74182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74182 Ave neighs/atom = 639.5 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129699 -215.25265 -215.25265 -10.730323 90.136003 -64.789013 -57.537959 -215.25265 0 129700 -215.25275 -215.25275 11.486077 13.872841 -2.3581766 22.943567 -215.25275 0 129800 -215.25303 -215.25303 0.20228543 -1.0202001 2.0929791 -0.46592266 -215.25303 0 129900 -215.25303 -215.25303 0.16393368 0.053179211 0.29322571 0.14539613 -215.25303 0 130000 -215.25303 -215.25303 0.00092623228 0.0027535354 -0.0040696777 0.0040948392 -215.25303 0 130100 -215.25303 -215.25303 0.0072035635 -0.0053304725 0.03488385 -0.0079426872 -215.25303 0 130200 -215.25303 -215.25303 0.00035642705 -0.00010720203 0.0010209509 0.00015553228 -215.25303 0 130300 -215.25303 -215.25303 5.4717903e-05 -0.00030234253 0.0003870841 7.941214e-05 -215.25303 0 130400 -215.25303 -215.25303 2.2862491e-05 1.5885588e-05 2.1106813e-05 3.1595072e-05 -215.25303 0 130500 -215.25303 -215.25303 -1.2333341e-08 -1.43699e-08 -3.5911535e-09 -1.9038969e-08 -215.25303 0 Loop time of 34.9136 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 = energy tolerance Energy initial, next-to-last, final = -215.252646331 -215.253026598 -215.253026598 Force two-norm initial, final = 0.391029 7.89786e-11 Force max component initial, final = 0.280479 5.92502e-11 Final line search alpha, max atom move = 1 5.92502e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.238 | 32.238 | 32.238 | 0.0 | 92.34 Neigh | 0.53441 | 0.53441 | 0.53441 | 0.0 | 1.53 Comm | 0.63651 | 0.63651 | 0.63651 | 0.0 | 1.82 Output | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.00 Modify | 0.0029776 | 0.0029776 | 0.0029776 | 0.0 | 0.01 Other | | 1.501 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 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 : 130500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130500 -215.27414 -215.27414 -8.6792926 93.710469 -72.191849 -47.556498 -215.27414 0 130600 -215.27444 -215.27444 0.024158573 -0.10040677 0.08011732 0.092765174 -215.27444 0 130700 -215.27444 -215.27444 -0.036866136 -0.08393013 0.038032331 -0.064700608 -215.27444 0 130800 -215.27444 -215.27444 -0.00039644973 0.00026778862 -0.0013342181 -0.00012291973 -215.27444 0 130900 -215.27444 -215.27444 -0.0001576162 0.0015645974 -0.001568877 -0.00046856899 -215.27444 0 131000 -215.27444 -215.27444 -6.4866245e-08 1.0130533e-06 -1.2038188e-06 -3.8333125e-09 -215.27444 0 131100 -215.27444 -215.27444 -5.4254809e-09 -3.1164791e-09 -7.2418476e-09 -5.9181159e-09 -215.27444 0 131200 -215.27444 -215.27444 -1.9945977e-09 -1.0678906e-09 -1.2656889e-09 -3.6502137e-09 -215.27444 0 131255 -215.27444 -215.27444 5.4890475e-10 -1.6641115e-10 9.659277e-10 8.471977e-10 -215.27444 0 Loop time of 32.8783 on 1 procs for 755 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 = -215.274138461 -215.274444857 -215.274444857 Force two-norm initial, final = 0.398061 4.4909e-12 Force max component initial, final = 0.291582 3.00632e-12 Final line search alpha, max atom move = 1 3.00632e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.817 | 30.817 | 30.817 | 0.0 | 93.73 Neigh | 0.45535 | 0.45535 | 0.45535 | 0.0 | 1.38 Comm | 0.4887 | 0.4887 | 0.4887 | 0.0 | 1.49 Output | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.00 Modify | 0.002095 | 0.002095 | 0.002095 | 0.0 | 0.01 Other | | 1.115 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74310 ave 74310 max 74310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74310 Ave neighs/atom = 640.603 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131255 -215.2874 -215.2874 -5.6394495 90.234431 -77.490113 -29.662666 -215.2874 0 131300 -215.28758 -215.28758 0.39503274 -0.15021938 -0.88234332 2.2176609 -215.28758 0 131400 -215.28759 -215.28759 0.3386264 0.37960509 -0.12847737 0.76475148 -215.28759 0 131500 -215.28759 -215.28759 0.36322562 0.66672211 0.28772783 0.13522693 -215.28759 0 131600 -215.28759 -215.28759 -0.36746406 -0.62930134 -0.26026485 -0.21282598 -215.28759 0 131700 -215.28759 -215.28759 0.00078921028 -0.0016478418 0.003621306 0.0003941666 -215.28759 0 131800 -215.28759 -215.28759 0.00020116981 8.0012164e-06 0.00050810746 8.7400766e-05 -215.28759 0 131900 -215.28759 -215.28759 9.5671671e-05 4.6732852e-05 0.00017800538 6.2276781e-05 -215.28759 0 132000 -215.28759 -215.28759 6.8604513e-09 4.4949058e-07 2.7666893e-07 -7.0557815e-07 -215.28759 0 132100 -215.28759 -215.28759 4.5192203e-07 4.8444998e-07 1.8760935e-07 6.8370674e-07 -215.28759 0 132200 -215.28759 -215.28759 -2.5845481e-06 -4.1342807e-06 -8.5806273e-07 -2.7613008e-06 -215.28759 0 132300 -215.28759 -215.28759 5.267279e-08 6.060061e-08 5.1469276e-08 4.5948483e-08 -215.28759 0 132400 -215.28759 -215.28759 -1.521641e-08 -2.1410129e-08 -2.713732e-08 2.8982195e-09 -215.28759 0 132498 -215.28759 -215.28759 -9.9355668e-09 -1.4385678e-08 -4.7834739e-09 -1.0637549e-08 -215.28759 0 Loop time of 52.4425 on 1 procs for 1243 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 = -215.28740473 -215.287588824 -215.287588824 Force two-norm initial, final = 0.381963 5.85152e-11 Force max component initial, final = 0.280752 4.47392e-11 Final line search alpha, max atom move = 1 4.47392e-11 Iterations, force evaluations = 1243 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.444 | 49.444 | 49.444 | 0.0 | 94.28 Neigh | 0.1887 | 0.1887 | 0.1887 | 0.0 | 0.36 Comm | 0.7028 | 0.7028 | 0.7028 | 0.0 | 1.34 Output | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.00 Modify | 0.003402 | 0.003402 | 0.003402 | 0.0 | 0.01 Other | | 2.102 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 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 : 132498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132498 -215.28849 -215.28849 -0.12374614 81.331544 -79.634014 -2.0687688 -215.28849 0 132500 -215.28858 -215.28858 -0.20540422 -0.66173214 0.38930113 -0.34378164 -215.28858 0 132600 -215.28859 -215.28859 -0.54096396 -1.1550153 0.63684159 -1.1047182 -215.28859 0 132700 -215.28859 -215.28859 -0.005925798 -0.0079864678 0.0020716301 -0.011862556 -215.28859 0 132800 -215.28859 -215.28859 0.00098753124 0.001728664 0.0013331273 -9.9197504e-05 -215.28859 0 132900 -215.28859 -215.28859 -1.450938e-07 7.3414425e-07 2.5124533e-07 -1.420671e-06 -215.28859 0 133000 -215.28859 -215.28859 -2.5407458e-07 -4.3241376e-07 -1.927737e-07 -1.3703629e-07 -215.28859 0 133100 -215.28859 -215.28859 -4.7961885e-08 2.0578674e-08 -5.6654893e-08 -1.0780944e-07 -215.28859 0 133200 -215.28859 -215.28859 6.2672695e-09 2.0445803e-08 1.648853e-09 -3.2928474e-09 -215.28859 0 133300 -215.28859 -215.28859 1.5608281e-09 -3.7680272e-09 -5.4951517e-09 1.3945663e-08 -215.28859 0 133400 -215.28859 -215.28859 -1.0172041e-09 9.4286314e-10 -1.6045277e-10 -3.8340227e-09 -215.28859 0 133452 -215.28859 -215.28859 -1.9334001e-10 -4.0072496e-10 -1.0979295e-10 -6.9502115e-11 -215.28859 0 Loop time of 38.6203 on 1 procs for 954 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.28848724 -215.288586239 -215.288586239 Force two-norm initial, final = 0.354256 1.69795e-12 Force max component initial, final = 0.253043 1.2463e-12 Final line search alpha, max atom move = 1 1.2463e-12 Iterations, force evaluations = 954 1907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.592 | 36.592 | 36.592 | 0.0 | 94.75 Neigh | 0.09374 | 0.09374 | 0.09374 | 0.0 | 0.24 Comm | 0.5734 | 0.5734 | 0.5734 | 0.0 | 1.48 Output | 0.020931 | 0.020931 | 0.020931 | 0.0 | 0.05 Modify | 0.0025158 | 0.0025158 | 0.0025158 | 0.0 | 0.01 Other | | 1.338 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 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 : 133452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133452 -215.27417 -215.27417 6.0464856 64.710706 -79.036181 32.464932 -215.27417 0 133500 -215.27434 -215.27434 -0.093087184 0.41534412 -0.76250963 0.067903953 -215.27434 0 133600 -215.27435 -215.27435 -0.025123304 0.089152926 -0.23937684 0.074854006 -215.27435 0 133700 -215.27435 -215.27435 0.0010123304 -0.086164128 0.01628328 0.07291784 -215.27435 0 133800 -215.27435 -215.27435 -1.6044754e-05 -5.4111975e-05 2.5353092e-05 -1.9375381e-05 -215.27435 0 133847 -215.27435 -215.27435 3.5050358e-07 -3.1055786e-06 4.6651189e-06 -5.0802957e-07 -215.27435 0 Loop time of 16.426 on 1 procs for 395 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.274171572 -215.274347605 -215.274347605 Force two-norm initial, final = 0.334295 3.02637e-07 Force max component initial, final = 0.245901 9.61171e-08 Final line search alpha, max atom move = 1 9.61171e-08 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.201 | 15.201 | 15.201 | 0.0 | 92.54 Neigh | 0.39944 | 0.39944 | 0.39944 | 0.0 | 2.43 Comm | 0.2024 | 0.2024 | 0.2024 | 0.0 | 1.23 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.021417 | 0.021417 | 0.021417 | 0.0 | 0.13 Other | | 0.602 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 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 : 133847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133847 -215.2427 -215.2427 13.165974 43.430581 -75.513349 71.580691 -215.2427 0 133900 -215.2432 -215.2432 0.49585938 0.98025328 0.10646624 0.40085862 -215.2432 0 134000 -215.24322 -215.24322 -0.0030551835 0.41902201 -0.24144599 -0.18674156 -215.24322 0 134100 -215.24322 -215.24322 -0.050081324 -0.37711566 0.3640874 -0.13721571 -215.24322 0 134200 -215.24322 -215.24322 0.0063700682 -0.017675098 0.10536855 -0.068583253 -215.24322 0 134300 -215.24322 -215.24322 -0.00072833273 -7.6434436e-05 -0.00048276003 -0.0016258037 -215.24322 0 134400 -215.24322 -215.24322 -6.4048952e-05 0.0013112798 -0.0011196147 -0.00038381194 -215.24322 0 134500 -215.24322 -215.24322 -1.8709067e-05 0.00038117733 -0.00035193543 -8.5369105e-05 -215.24322 0 134536 -215.24322 -215.24322 -0.00015818591 -0.00011614109 -0.00013353235 -0.00022488429 -215.24322 0 Loop time of 28.3717 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.242702171 -215.243218739 -215.243218739 Force two-norm initial, final = 0.354315 9.21621e-07 Force max component initial, final = 0.234949 6.99606e-07 Final line search alpha, max atom move = 1 6.99606e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.255 | 26.255 | 26.255 | 0.0 | 92.54 Neigh | 0.49691 | 0.49691 | 0.49691 | 0.0 | 1.75 Comm | 0.61913 | 0.61913 | 0.61913 | 0.0 | 2.18 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.0018656 | 0.0018656 | 0.0018656 | 0.0 | 0.01 Other | | 0.9986 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74950 ave 74950 max 74950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74950 Ave neighs/atom = 646.121 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 : 134536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134536 -215.19422 -215.19422 20.811205 19.009142 -68.984494 112.40897 -215.19422 0 134600 -215.19531 -215.19531 -0.98081365 -2.0406326 -0.66852974 -0.23327855 -215.19531 0 134700 -215.19534 -215.19534 0.086304273 -0.2529106 0.063017511 0.44880591 -215.19534 0 134800 -215.19535 -215.19535 0.054930981 -0.025314107 0.033134997 0.15697205 -215.19535 0 134900 -215.19535 -215.19535 0.0091484484 -0.21393563 0.15932018 0.082060791 -215.19535 0 135000 -215.19535 -215.19535 0.0025595274 0.02549669 -0.032221502 0.014403394 -215.19535 0 135100 -215.19535 -215.19535 3.9709091e-05 -2.7159569e-05 0.00010600459 4.0282252e-05 -215.19535 0 135200 -215.19535 -215.19535 1.194923e-06 -2.79166e-06 2.142723e-06 4.233706e-06 -215.19535 0 135300 -215.19535 -215.19535 9.737001e-07 7.1266425e-07 2.1816804e-07 1.990268e-06 -215.19535 0 135397 -215.19535 -215.19535 6.8075956e-09 -1.9445799e-08 2.0390627e-08 1.9477958e-08 -215.19535 0 Loop time of 35.7519 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.194215786 -215.195348116 -215.195348116 Force two-norm initial, final = 0.42169 1.07695e-10 Force max component initial, final = 0.349773 6.34715e-11 Final line search alpha, max atom move = 1 6.34715e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.892 | 32.892 | 32.892 | 0.0 | 92.00 Neigh | 0.87785 | 0.87785 | 0.87785 | 0.0 | 2.46 Comm | 0.51527 | 0.51527 | 0.51527 | 0.0 | 1.44 Output | 0.020886 | 0.020886 | 0.020886 | 0.0 | 0.06 Modify | 0.0022547 | 0.0022547 | 0.0022547 | 0.0 | 0.01 Other | | 1.444 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135397 -215.13079 -215.13079 27.725866 -5.7744556 -60.947935 149.89999 -215.13079 0 135400 -215.13116 -215.13116 -22.880513 -151.71861 32.896362 50.180706 -215.13116 0 135500 -215.13269 -215.13269 0.17267795 0.32387723 0.88390465 -0.68974804 -215.13269 0 135600 -215.13269 -215.13269 -0.084419195 0.088722238 0.38017435 -0.72215417 -215.13269 0 135700 -215.1327 -215.1327 -0.51521467 -0.18171705 -0.71416998 -0.64975699 -215.1327 0 135800 -215.1327 -215.1327 -0.0072251338 -0.0024018488 -0.024522349 0.0052487966 -215.1327 0 135900 -215.1327 -215.1327 -0.00027424378 -0.00024154225 -0.00029726702 -0.00028392206 -215.1327 0 136000 -215.1327 -215.1327 -1.771248e-06 -6.9239889e-06 -7.8111662e-06 9.4214111e-06 -215.1327 0 136100 -215.1327 -215.1327 -3.155518e-07 -2.4891051e-07 -2.1185909e-07 -4.858858e-07 -215.1327 0 136143 -215.1327 -215.1327 -2.1000521e-09 2.3591861e-07 -2.4814605e-07 5.9272908e-09 -215.1327 0 Loop time of 31.1064 on 1 procs for 746 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.130787376 -215.132697457 -215.132697457 Force two-norm initial, final = 0.514018 1.45042e-09 Force max component initial, final = 0.466489 7.72506e-10 Final line search alpha, max atom move = 1 7.72506e-10 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.401 | 28.401 | 28.401 | 0.0 | 91.30 Neigh | 0.93647 | 0.93647 | 0.93647 | 0.0 | 3.01 Comm | 0.5566 | 0.5566 | 0.5566 | 0.0 | 1.79 Output | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.00 Modify | 0.022515 | 0.022515 | 0.022515 | 0.0 | 0.07 Other | | 1.189 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136143 -215.05597 -215.05597 33.155743 -29.223395 -52.4135 181.10412 -215.05597 0 136200 -215.05855 -215.05855 1.7952598 1.4496136 1.6573715 2.2787945 -215.05855 0 136300 -215.05862 -215.05862 -1.3374622 -1.9001612 -2.3206046 0.20837929 -215.05862 0 136400 -215.05863 -215.05863 0.30627386 1.1998347 -0.67529684 0.39428367 -215.05863 0 136500 -215.05863 -215.05863 0.19090072 2.3676251 0.93440558 -2.7293285 -215.05863 0 136600 -215.05864 -215.05864 -0.031352681 0.045167273 -0.22917953 0.089954215 -215.05864 0 136700 -215.05864 -215.05864 -0.0063866806 0.0078942259 0.0081818229 -0.035236091 -215.05864 0 136800 -215.05864 -215.05864 -0.0047214836 -0.0038071208 -0.005978296 -0.0043790339 -215.05864 0 136900 -215.05864 -215.05864 -5.9380043e-05 -4.4742966e-05 -1.1831022e-05 -0.00012156614 -215.05864 0 137000 -215.05864 -215.05864 7.461127e-07 -3.3544346e-06 1.3073388e-05 -7.4806155e-06 -215.05864 0 137100 -215.05864 -215.05864 -4.2298904e-08 -3.6901213e-08 -4.7916147e-08 -4.2079352e-08 -215.05864 0 137118 -215.05864 -215.05864 -1.2128586e-08 -5.2576902e-08 1.9748085e-08 -3.5569403e-09 -215.05864 0 Loop time of 40.8455 on 1 procs for 975 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.055965655 -215.058635548 -215.058635548 Force two-norm initial, final = 0.606073 1.77381e-10 Force max component initial, final = 0.563694 1.63709e-10 Final line search alpha, max atom move = 1 1.63709e-10 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.197 | 37.197 | 37.197 | 0.0 | 91.07 Neigh | 1.272 | 1.272 | 1.272 | 0.0 | 3.11 Comm | 0.71746 | 0.71746 | 0.71746 | 0.0 | 1.76 Output | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.00 Modify | 0.043303 | 0.043303 | 0.043303 | 0.0 | 0.11 Other | | 1.615 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 111 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137118 -214.97408 -214.97408 36.626353 -48.657332 -43.499685 202.03608 -214.97408 0 137200 -214.97725 -214.97725 -1.8454597 -9.4871877 2.922062 1.0287466 -214.97725 0 137300 -214.97729 -214.97729 -1.5049834 -0.70534333 -2.2374807 -1.5721261 -214.97729 0 137400 -214.97729 -214.97729 0.15541259 0.90546635 -0.092403166 -0.34682541 -214.97729 0 137500 -214.97729 -214.97729 -0.094147976 -0.15871108 -0.02231346 -0.10141939 -214.97729 0 137600 -214.97729 -214.97729 -0.0012346907 -0.0088721807 0.00018461252 0.004983496 -214.97729 0 137700 -214.97729 -214.97729 -0.00042766104 -0.00074088816 4.2201758e-05 -0.00058429674 -214.97729 0 137758 -214.97729 -214.97729 -3.282539e-05 9.9375349e-05 -8.9365971e-05 -0.00010848555 -214.97729 0 Loop time of 27.1073 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.974080564 -214.977293902 -214.977293902 Force two-norm initial, final = 0.674488 5.65362e-07 Force max component initial, final = 0.628983 3.37647e-07 Final line search alpha, max atom move = 1 3.37647e-07 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.528 | 24.528 | 24.528 | 0.0 | 90.49 Neigh | 1.2174 | 1.2174 | 1.2174 | 0.0 | 4.49 Comm | 0.36566 | 0.36566 | 0.36566 | 0.0 | 1.35 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.0016775 | 0.0016775 | 0.0016775 | 0.0 | 0.01 Other | | 0.9939 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 105 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137758 -214.8895 -214.8895 38.703052 -62.720423 -35.297394 214.12697 -214.8895 0 137800 -214.89275 -214.89275 15.658453 41.022631 16.151293 -10.198564 -214.89275 0 137900 -214.89296 -214.89296 -0.12247312 0.51923065 -0.69708469 -0.18956534 -214.89296 0 138000 -214.89296 -214.89296 0.01215589 0.019944992 -0.0073395701 0.023862248 -214.89296 0 138100 -214.89296 -214.89296 0.0046443635 0.0031423759 -0.0028317424 0.013622457 -214.89296 0 138200 -214.89296 -214.89296 2.4242234e-05 0.0049286703 -0.0051183987 0.00026245506 -214.89296 0 138300 -214.89296 -214.89296 0.00027390329 0.00095527837 -0.00013001979 -3.548702e-06 -214.89296 0 138331 -214.89296 -214.89296 0.00027204976 -0.00018507774 0.00056783873 0.00043338829 -214.89296 0 Loop time of 24.2315 on 1 procs for 573 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.88949598 -214.892958363 -214.892958363 Force two-norm initial, final = 0.717292 2.37531e-06 Force max component initial, final = 0.66679 1.76873e-06 Final line search alpha, max atom move = 1 1.76873e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.563 | 21.563 | 21.563 | 0.0 | 88.99 Neigh | 1.0293 | 1.0293 | 1.0293 | 0.0 | 4.25 Comm | 0.50709 | 0.50709 | 0.50709 | 0.0 | 2.09 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.0015106 | 0.0015106 | 0.0015106 | 0.0 | 0.01 Other | | 1.13 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75042 ave 75042 max 75042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75042 Ave neighs/atom = 646.914 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138331 -214.8062 -214.8062 38.190914 -71.692146 -27.950656 214.21555 -214.8062 0 138400 -214.80937 -214.80937 -3.3464032 -7.2731902 4.7758897 -7.5419091 -214.80937 0 138500 -214.80949 -214.80949 -2.1877002 -3.9496667 0.39056486 -3.0039988 -214.80949 0 138600 -214.80955 -214.80955 4.1460816 6.6200818 -2.2159132 8.0340761 -214.80955 0 138700 -214.80957 -214.80957 0.96829064 2.1093749 1.0262828 -0.23078579 -214.80957 0 138800 -214.80958 -214.80958 0.0022908069 0.024671574 -0.0095945231 -0.0082046304 -214.80958 0 138859 -214.80958 -214.80958 -0.0010299319 -0.00013765345 -0.0018022055 -0.0011499368 -214.80958 0 Loop time of 23.7072 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.806198248 -214.809575032 -214.809575032 Force two-norm initial, final = 0.722558 1.05758e-05 Force max component initial, final = 0.667246 5.61495e-06 Final line search alpha, max atom move = 1 5.61495e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.118 | 20.118 | 20.118 | 0.0 | 84.86 Neigh | 2.2458 | 2.2458 | 2.2458 | 0.0 | 9.47 Comm | 0.36517 | 0.36517 | 0.36517 | 0.0 | 1.54 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.00 Modify | 0.0013754 | 0.0013754 | 0.0013754 | 0.0 | 0.01 Other | | 0.9763 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74998 ave 74998 max 74998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74998 Ave neighs/atom = 646.534 Neighbor list builds = 191 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138859 -214.72751 -214.72751 36.75577 -74.401792 -21.378366 206.04747 -214.72751 0 138900 -214.73038 -214.73038 2.6255129 8.1456523 -4.6862531 4.4171394 -214.73038 0 139000 -214.73052 -214.73052 1.0082841 1.123587 1.3765171 0.52474807 -214.73052 0 139100 -214.73053 -214.73053 -0.8416889 -0.685652 -1.2986744 -0.54074028 -214.73053 0 139200 -214.73053 -214.73053 0.86966383 1.032694 0.60353801 0.97275953 -214.73053 0 139300 -214.73054 -214.73054 -0.70419986 -1.0212466 -0.8029101 -0.28844289 -214.73054 0 139400 -214.73054 -214.73054 0.011494058 -0.0088401374 -0.013784237 0.057106549 -214.73054 0 139500 -214.73054 -214.73054 0.058569002 0.075672987 0.093366503 0.0066675155 -214.73054 0 139600 -214.73054 -214.73054 -0.016612194 -0.021848919 -0.01922609 -0.0087615717 -214.73054 0 139700 -214.73054 -214.73054 -0.0007853157 -0.0027847021 5.8331057e-06 0.00042292185 -214.73054 0 139800 -214.73054 -214.73054 -5.0117367e-06 -1.1213993e-05 3.9597345e-06 -7.7809514e-06 -214.73054 0 139900 -214.73054 -214.73054 -3.7386391e-09 -8.5584613e-09 -1.773567e-08 1.5078214e-08 -214.73054 0 139928 -214.73054 -214.73054 -1.3196254e-08 -2.6482213e-07 1.3894717e-07 8.6286198e-08 -214.73054 0 Loop time of 44.5314 on 1 procs for 1069 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.72750911 -214.7305427 -214.7305427 Force two-norm initial, final = 0.698497 9.71623e-10 Force max component initial, final = 0.641981 8.25548e-10 Final line search alpha, max atom move = 1 8.25548e-10 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.792 | 40.792 | 40.792 | 0.0 | 91.60 Neigh | 1.3251 | 1.3251 | 1.3251 | 0.0 | 2.98 Comm | 0.6221 | 0.6221 | 0.6221 | 0.0 | 1.40 Output | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.00 Modify | 0.064041 | 0.064041 | 0.064041 | 0.0 | 0.14 Other | | 1.728 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74946 ave 74946 max 74946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74946 Ave neighs/atom = 646.086 Neighbor list builds = 117 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139928 -214.65607 -214.65607 33.428186 -72.632249 -16.646792 189.5636 -214.65607 0 140000 -214.65852 -214.65852 3.4794726 0.7049095 -7.296253 17.029761 -214.65852 0 140100 -214.65858 -214.65858 -0.043448648 -0.028704009 0.13775584 -0.23939778 -214.65858 0 140200 -214.65858 -214.65858 0.16979243 0.51702444 0.20685077 -0.21449792 -214.65858 0 140300 -214.65858 -214.65858 0.038914631 0.14502681 0.0040219946 -0.032304916 -214.65858 0 140400 -214.65858 -214.65858 -0.027371964 -0.070961302 0.0043807088 -0.015535299 -214.65858 0 140500 -214.65858 -214.65858 7.6598246e-05 0.00011591066 3.4019087e-05 7.9864996e-05 -214.65858 0 140600 -214.65858 -214.65858 -6.5319491e-07 6.0574796e-06 -3.8652484e-06 -4.1518159e-06 -214.65858 0 140700 -214.65858 -214.65858 8.2310809e-08 3.5417522e-08 1.9072016e-08 1.9244289e-07 -214.65858 0 140800 -214.65858 -214.65858 -4.0051511e-10 -3.2193659e-09 -3.6931467e-09 5.7109673e-09 -214.65858 0 140847 -214.65858 -214.65858 1.6565403e-08 2.3681892e-08 2.3145224e-08 2.8690926e-09 -214.65858 0 Loop time of 38.0684 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 = -214.65607344 -214.658583674 -214.658583674 Force two-norm initial, final = 0.646202 1.06067e-10 Force max component initial, final = 0.590784 7.38423e-11 Final line search alpha, max atom move = 1 7.38423e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.888 | 34.888 | 34.888 | 0.0 | 91.65 Neigh | 1.029 | 1.029 | 1.029 | 0.0 | 2.70 Comm | 0.49668 | 0.49668 | 0.49668 | 0.0 | 1.30 Output | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.00 Modify | 0.0024221 | 0.0024221 | 0.0024221 | 0.0 | 0.01 Other | | 1.652 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140847 -214.59391 -214.59391 29.084782 -66.603101 -12.349516 166.20696 -214.59391 0 140900 -214.59574 -214.59574 1.6113875 4.1399569 2.0507628 -1.3565572 -214.59574 0 141000 -214.59581 -214.59581 -0.79726432 1.0425037 -1.4644044 -1.9698922 -214.59581 0 141100 -214.59581 -214.59581 -0.40860279 -0.43410725 -0.2789145 -0.51278661 -214.59581 0 141200 -214.59581 -214.59581 1.0167251 -0.087376358 3.0050633 0.13248822 -214.59581 0 141300 -214.59582 -214.59582 -0.018370776 -0.025382885 -0.013823571 -0.015905872 -214.59582 0 141400 -214.59582 -214.59582 -0.0097154915 -0.0053530473 -0.012057016 -0.011736411 -214.59582 0 141500 -214.59582 -214.59582 -0.0018291575 -0.00055283006 -0.0027260475 -0.002208595 -214.59582 0 141600 -214.59582 -214.59582 -1.3378693e-05 -4.0233245e-05 1.2823162e-05 -1.2725995e-05 -214.59582 0 141700 -214.59582 -214.59582 1.5020791e-07 1.6443203e-07 1.6537677e-08 2.6965402e-07 -214.59582 0 141800 -214.59582 -214.59582 -2.8361555e-08 -9.3324598e-09 -3.480157e-08 -4.0950635e-08 -214.59582 0 141807 -214.59582 -214.59582 -2.3963854e-10 1.5078724e-09 1.4354677e-08 -1.6581465e-08 -214.59582 0 Loop time of 39.5705 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.593909533 -214.595817408 -214.595817408 Force two-norm initial, final = 0.569359 7.1704e-11 Force max component initial, final = 0.518124 5.16827e-11 Final line search alpha, max atom move = 1 5.16827e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.461 | 36.461 | 36.461 | 0.0 | 92.14 Neigh | 0.84538 | 0.84538 | 0.84538 | 0.0 | 2.14 Comm | 0.57654 | 0.57654 | 0.57654 | 0.0 | 1.46 Output | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.00 Modify | 0.043386 | 0.043386 | 0.043386 | 0.0 | 0.11 Other | | 1.644 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141807 -214.54252 -214.54252 24.305391 -56.890925 -9.0242512 138.83135 -214.54252 0 141900 -214.54377 -214.54377 0.66477265 0.57040083 2.6907328 -1.2668157 -214.54377 0 142000 -214.54382 -214.54382 0.59006308 -0.3766511 0.34925437 1.797586 -214.54382 0 142100 -214.54383 -214.54383 -0.31194385 -0.25715052 -0.34131299 -0.33736803 -214.54383 0 142200 -214.54383 -214.54383 0.0017921699 0.015642167 0.020459284 -0.030724941 -214.54383 0 142205 -214.54383 -214.54383 -0.0074057872 -0.022020674 0.0059755187 -0.0061722068 -214.54383 0 Loop time of 17.16 on 1 procs for 398 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.542520643 -214.543828619 -214.543828619 Force two-norm initial, final = 0.476737 7.95217e-05 Force max component initial, final = 0.432884 6.86868e-05 Final line search alpha, max atom move = 1 6.86868e-05 Iterations, force evaluations = 398 795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.031 | 15.031 | 15.031 | 0.0 | 87.60 Neigh | 1.1612 | 1.1612 | 1.1612 | 0.0 | 6.77 Comm | 0.24845 | 0.24845 | 0.24845 | 0.0 | 1.45 Output | 0.020605 | 0.020605 | 0.020605 | 0.0 | 0.12 Modify | 0.021377 | 0.021377 | 0.021377 | 0.0 | 0.12 Other | | 0.6769 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74670 ave 74670 max 74670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74670 Ave neighs/atom = 643.707 Neighbor list builds = 95 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142205 -214.50296 -214.50296 18.722072 -45.1318 -6.1122226 107.41024 -214.50296 0 142300 -214.50373 -214.50373 -1.0946418 -3.0889105 0.44385017 -0.63886506 -214.50373 0 142400 -214.50374 -214.50374 0.43535419 0.37357774 0.42116141 0.51132343 -214.50374 0 142500 -214.50374 -214.50374 -0.11438774 -0.25337142 -0.18024984 0.090458046 -214.50374 0 142600 -214.50374 -214.50374 0.012671879 0.02666268 0.029369956 -0.018016999 -214.50374 0 142700 -214.50374 -214.50374 9.7056575e-06 0.00045523339 0.00062060266 -0.0010467191 -214.50374 0 142800 -214.50374 -214.50374 0.00012859919 3.4784081e-05 -0.00018890057 0.00053991407 -214.50374 0 142900 -214.50374 -214.50374 0.0001393014 0.00019239281 0.0001363499 8.91615e-05 -214.50374 0 142911 -214.50374 -214.50374 -1.7770035e-07 9.9987137e-06 -6.626788e-06 -3.9050268e-06 -214.50374 0 Loop time of 29.315 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 = -214.502957543 -214.503736761 -214.503736761 Force two-norm initial, final = 0.370012 6.92354e-07 Force max component initial, final = 0.334976 1.6257e-07 Final line search alpha, max atom move = 0.5 8.12852e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.384 | 26.384 | 26.384 | 0.0 | 90.00 Neigh | 0.8782 | 0.8782 | 0.8782 | 0.0 | 3.00 Comm | 0.56491 | 0.56491 | 0.56491 | 0.0 | 1.93 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.00 Modify | 0.0018394 | 0.0018394 | 0.0018394 | 0.0 | 0.01 Other | | 1.486 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74650 ave 74650 max 74650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74650 Ave neighs/atom = 643.534 Neighbor list builds = 74 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142911 -214.47594 -214.47594 13.112085 -30.715996 -3.6000987 73.652351 -214.47594 0 143000 -214.4763 -214.4763 -0.17972729 -0.062755601 -0.65304803 0.17662176 -214.4763 0 143100 -214.4763 -214.4763 0.15991052 0.15681283 0.54494739 -0.22202866 -214.4763 0 143200 -214.4763 -214.4763 0.028118066 -0.16602903 -0.025075372 0.27545859 -214.4763 0 143300 -214.4763 -214.4763 -0.056759908 -0.29795927 0.00086936197 0.12681019 -214.4763 0 143400 -214.4763 -214.4763 -0.00090085557 0.0097050644 -0.0055562745 -0.0068513566 -214.4763 0 143500 -214.4763 -214.4763 -0.0001378351 -0.00049004361 0.00061214204 -0.00053560372 -214.4763 0 143600 -214.4763 -214.4763 -0.00011220438 -0.00013319725 -0.00018659091 -1.6824994e-05 -214.4763 0 143700 -214.4763 -214.4763 -6.5684106e-06 -2.956466e-07 -3.4495664e-05 1.5086079e-05 -214.4763 0 143702 -214.4763 -214.4763 4.4351789e-06 5.0758855e-06 4.7610329e-06 3.4686181e-06 -214.4763 0 Loop time of 32.3529 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.475935714 -214.476304291 -214.476304291 Force two-norm initial, final = 0.253395 2.70908e-08 Force max component initial, final = 0.229732 1.58355e-08 Final line search alpha, max atom move = 1 1.58355e-08 Iterations, force evaluations = 791 1581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.076 | 30.076 | 30.076 | 0.0 | 92.96 Neigh | 0.59809 | 0.59809 | 0.59809 | 0.0 | 1.85 Comm | 0.46885 | 0.46885 | 0.46885 | 0.0 | 1.45 Output | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.00 Modify | 0.0020909 | 0.0020909 | 0.0020909 | 0.0 | 0.01 Other | | 1.208 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74622 ave 74622 max 74622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74622 Ave neighs/atom = 643.293 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 : 143702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143702 -214.46191 -214.46191 6.5216183 -16.466808 -1.9964529 38.028116 -214.46191 0 143800 -214.46201 -214.46201 -0.07107295 1.1519162 -1.3206936 -0.044441365 -214.46201 0 143900 -214.46201 -214.46201 0.032632046 0.015650654 0.014172829 0.068072655 -214.46201 0 144000 -214.46201 -214.46201 -0.01360905 0.017940843 -0.028205011 -0.03056298 -214.46201 0 144100 -214.46201 -214.46201 0.0027803142 0.043930048 -0.042931462 0.0073423563 -214.46201 0 144200 -214.46201 -214.46201 7.989358e-05 -0.00034514494 -0.0005137031 0.0010985288 -214.46201 0 144300 -214.46201 -214.46201 7.0275981e-06 -9.1093983e-05 3.687884e-05 7.5297937e-05 -214.46201 0 144400 -214.46201 -214.46201 1.3115532e-06 5.6423389e-07 3.1866878e-06 1.8373795e-07 -214.46201 0 144500 -214.46201 -214.46201 -6.8265652e-08 -2.8101981e-07 3.2483707e-07 -2.4861421e-07 -214.46201 0 144600 -214.46201 -214.46201 -7.4468722e-08 -1.4597843e-08 -9.2588639e-08 -1.1621968e-07 -214.46201 0 144619 -214.46201 -214.46201 -2.2285726e-08 -3.224342e-08 -1.9627907e-08 -1.4985852e-08 -214.46201 0 Loop time of 36.9649 on 1 procs for 917 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.461905306 -214.462009178 -214.462009178 Force two-norm initial, final = 0.131716 1.39288e-10 Force max component initial, final = 0.118628 1.00593e-10 Final line search alpha, max atom move = 1 1.00593e-10 Iterations, force evaluations = 917 1833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.647 | 34.647 | 34.647 | 0.0 | 93.73 Neigh | 0.16665 | 0.16665 | 0.16665 | 0.0 | 0.45 Comm | 0.60404 | 0.60404 | 0.60404 | 0.0 | 1.63 Output | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.00 Modify | 0.0023954 | 0.0023954 | 0.0023954 | 0.0 | 0.01 Other | | 1.544 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74574 ave 74574 max 74574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74574 Ave neighs/atom = 642.879 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 : 144619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144619 -214.46107 -214.46107 0.67021299 -1.0444969 0.2383096 2.8168262 -214.46107 0 144700 -214.46108 -214.46108 -0.37220902 0.20954784 -0.42494179 -0.9012331 -214.46108 0 144800 -214.46108 -214.46108 0.2473255 0.13079116 0.21313179 0.39805356 -214.46108 0 144900 -214.46108 -214.46108 -0.016142913 0.017197642 -0.0098033755 -0.055823004 -214.46108 0 145000 -214.46108 -214.46108 0.0039739557 0.007596051 0.0069768339 -0.0026510177 -214.46108 0 145100 -214.46108 -214.46108 9.5237152e-05 8.9629674e-05 0.00037505814 -0.00017897636 -214.46108 0 145110 -214.46108 -214.46108 0.00036738128 0.00022253603 -0.00057092005 0.0014505279 -214.46108 0 Loop time of 19.7678 on 1 procs for 491 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.461071229 -214.461078621 -214.461078621 Force two-norm initial, final = 0.0113944 4.93285e-06 Force max component initial, final = 0.0087875 4.52513e-06 Final line search alpha, max atom move = 1 4.52513e-06 Iterations, force evaluations = 491 981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.569 | 18.569 | 18.569 | 0.0 | 93.94 Neigh | 0.089335 | 0.089335 | 0.089335 | 0.0 | 0.45 Comm | 0.19782 | 0.19782 | 0.19782 | 0.0 | 1.00 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.0012958 | 0.0012958 | 0.0012958 | 0.0 | 0.01 Other | | 0.9101 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74606 ave 74606 max 74606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74606 Ave neighs/atom = 643.155 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 : 145110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145110 -214.47345 -214.47345 -5.6948251 13.989179 1.8155886 -32.889243 -214.47345 0 145200 -214.47353 -214.47353 -0.0049143546 -0.081500159 0.080098295 -0.0133412 -214.47353 0 145300 -214.47353 -214.47353 0.035042306 -0.0036834806 0.087636741 0.021173656 -214.47353 0 145400 -214.47353 -214.47353 0.073135305 0.069938802 0.17772139 -0.028254276 -214.47353 0 145500 -214.47353 -214.47353 5.2196908e-05 0.00017900548 0.00063842403 -0.00066083878 -214.47353 0 145600 -214.47353 -214.47353 0.00080992848 0.00078356036 0.0018869641 -0.00024073905 -214.47353 0 145700 -214.47353 -214.47353 7.2079741e-05 -0.00031093659 -0.00075862854 0.0012858043 -214.47353 0 145800 -214.47353 -214.47353 -0.00074928963 -5.398653e-05 0.00042700129 -0.0026208837 -214.47353 0 145900 -214.47353 -214.47353 0.00025871971 0.00028265169 0.0002657526 0.00022775483 -214.47353 0 146000 -214.47353 -214.47353 9.7793829e-05 -4.1582748e-05 -4.1145289e-05 0.00037610952 -214.47353 0 146100 -214.47353 -214.47353 0.00044159424 0.00033316475 0.00050643908 0.00048517887 -214.47353 0 146200 -214.47353 -214.47353 -4.1977959e-07 -0.00014954945 6.3770495e-05 8.4519613e-05 -214.47353 0 146300 -214.47353 -214.47353 1.4231403e-08 4.9456212e-09 2.4533209e-08 1.3215378e-08 -214.47353 0 146400 -214.47353 -214.47353 -3.9255288e-10 1.4352484e-10 -9.6944543e-10 -3.5173805e-10 -214.47353 0 146500 -214.47353 -214.47353 -1.4548035e-10 -1.9789537e-10 -2.901645e-10 5.1618823e-11 -214.47353 0 146515 -214.47353 -214.47353 1.6599695e-10 -7.3986126e-12 4.3190895e-10 7.3480515e-11 -214.47353 0 Loop time of 56.5016 on 1 procs for 1405 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.473451312 -214.473531106 -214.473531106 Force two-norm initial, final = 0.113646 1.76244e-12 Force max component initial, final = 0.102603 1.34736e-12 Final line search alpha, max atom move = 1 1.34736e-12 Iterations, force evaluations = 1405 2810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.016 | 53.016 | 53.016 | 0.0 | 93.83 Neigh | 0.2319 | 0.2319 | 0.2319 | 0.0 | 0.41 Comm | 0.78381 | 0.78381 | 0.78381 | 0.0 | 1.39 Output | 0.021223 | 0.021223 | 0.021223 | 0.0 | 0.04 Modify | 0.056701 | 0.056701 | 0.056701 | 0.0 | 0.10 Other | | 2.392 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74606 ave 74606 max 74606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74606 Ave neighs/atom = 643.155 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 : 146515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146515 -214.49886 -214.49886 -11.750561 28.04723 3.7724708 -67.071384 -214.49886 0 146600 -214.49917 -214.49917 -0.1712678 -0.063759595 -0.36148496 -0.088558855 -214.49917 0 146700 -214.49917 -214.49917 -0.0072643338 0.10390624 -0.1020602 -0.023639041 -214.49917 0 146800 -214.49917 -214.49917 -0.022590966 0.25847687 -0.049649233 -0.27660053 -214.49917 0 146900 -214.49917 -214.49917 0.011679736 0.016189817 0.015561736 0.0032876547 -214.49917 0 147000 -214.49917 -214.49917 0.0048583183 0.0049648214 -0.0027007129 0.012310846 -214.49917 0 147100 -214.49917 -214.49917 -0.00056760149 0.0011415884 -0.00029340305 -0.0025509898 -214.49917 0 147108 -214.49917 -214.49917 0.0041848828 0.003233309 0.0072351858 0.0020861537 -214.49917 0 Loop time of 24.1997 on 1 procs for 593 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.498858543 -214.499174224 -214.499174224 Force two-norm initial, final = 0.230952 2.60911e-05 Force max component initial, final = 0.20923 2.25687e-05 Final line search alpha, max atom move = 1 2.25687e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.445 | 22.445 | 22.445 | 0.0 | 92.75 Neigh | 0.36159 | 0.36159 | 0.36159 | 0.0 | 1.49 Comm | 0.36669 | 0.36669 | 0.36669 | 0.0 | 1.52 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.001579 | 0.001579 | 0.001579 | 0.0 | 0.01 Other | | 1.024 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74622 ave 74622 max 74622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74622 Ave neighs/atom = 643.293 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147108 -214.53686 -214.53686 -17.578964 41.434117 5.5966572 -99.767665 -214.53686 0 147200 -214.53755 -214.53755 2.741677 3.5847887 2.0937671 2.5464752 -214.53755 0 147300 -214.53756 -214.53756 0.022333197 0.051703011 0.25230171 -0.23700513 -214.53756 0 147400 -214.53756 -214.53756 -0.060622486 -0.20089535 0.088462601 -0.069434715 -214.53756 0 147500 -214.53756 -214.53756 -0.028567527 -0.029498766 -0.027504916 -0.0286989 -214.53756 0 147600 -214.53756 -214.53756 -0.00034378496 0.00067244949 0.00079269478 -0.0024964992 -214.53756 0 147700 -214.53756 -214.53756 -5.4408976e-06 -8.5720139e-06 4.2439405e-06 -1.1994619e-05 -214.53756 0 147800 -214.53756 -214.53756 -1.7062572e-07 2.8998458e-06 -2.4921551e-06 -9.1956789e-07 -214.53756 0 147868 -214.53756 -214.53756 5.4414756e-08 -2.3448537e-08 3.9657036e-09 1.827271e-07 -214.53756 0 Loop time of 31.3397 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.53686437 -214.537562428 -214.537562428 Force two-norm initial, final = 0.34309 6.4044e-10 Force max component initial, final = 0.311195 5.70006e-10 Final line search alpha, max atom move = 1 5.70006e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.775 | 28.775 | 28.775 | 0.0 | 91.82 Neigh | 0.75631 | 0.75631 | 0.75631 | 0.0 | 2.41 Comm | 0.55805 | 0.55805 | 0.55805 | 0.0 | 1.78 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.002033 | 0.002033 | 0.002033 | 0.0 | 0.01 Other | | 1.248 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74674 ave 74674 max 74674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74674 Ave neighs/atom = 643.741 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147868 -214.5868 -214.5868 -22.711619 52.764893 8.3966048 -129.29635 -214.5868 0 147900 -214.58786 -214.58786 -9.3780247 -13.318438 -10.830645 -3.9849914 -214.58786 0 148000 -214.58798 -214.58798 0.71001007 1.2231313 0.82511684 0.08178203 -214.58798 0 148100 -214.58798 -214.58798 0.061076196 0.31486171 0.3096675 -0.44130062 -214.58798 0 148200 -214.58799 -214.58799 -0.41823387 0.37730335 -1.0290185 -0.60298645 -214.58799 0 148300 -214.58799 -214.58799 -0.045287671 -0.072915889 -0.06272911 -0.00021801524 -214.58799 0 148400 -214.58799 -214.58799 -0.034470718 -0.077842505 -0.11463447 0.08906482 -214.58799 0 148500 -214.58799 -214.58799 -0.02125285 -0.052121001 0.086770174 -0.098407724 -214.58799 0 148600 -214.58799 -214.58799 -0.0041857758 -0.019213411 0.0043998069 0.0022562769 -214.58799 0 148700 -214.58799 -214.58799 -0.00023975419 0.00050656366 -0.00088072794 -0.0003450983 -214.58799 0 148800 -214.58799 -214.58799 -3.9983516e-06 -3.5885962e-05 -1.9209958e-05 4.3100866e-05 -214.58799 0 148900 -214.58799 -214.58799 7.1833189e-07 2.149117e-06 -7.2952815e-07 7.3540685e-07 -214.58799 0 149000 -214.58799 -214.58799 1.5127808e-07 1.4413465e-07 1.8285827e-07 1.2684131e-07 -214.58799 0 149028 -214.58799 -214.58799 3.2036651e-09 -9.9200381e-10 -1.01819e-10 1.0704818e-08 -214.58799 0 Loop time of 47.8479 on 1 procs for 1160 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.586796491 -214.587988234 -214.587988234 Force two-norm initial, final = 0.443729 3.38187e-11 Force max component initial, final = 0.403241 3.33891e-11 Final line search alpha, max atom move = 1 3.33891e-11 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.904 | 43.904 | 43.904 | 0.0 | 91.76 Neigh | 1.1985 | 1.1985 | 1.1985 | 0.0 | 2.50 Comm | 0.66619 | 0.66619 | 0.66619 | 0.0 | 1.39 Output | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.00 Modify | 0.023457 | 0.023457 | 0.023457 | 0.0 | 0.05 Other | | 2.055 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149028 -214.64763 -214.64763 -27.294552 61.527298 11.615859 -155.02681 -214.64763 0 149100 -214.64932 -214.64932 -0.46733745 1.0039922 -1.7555993 -0.65040526 -214.64932 0 149200 -214.64938 -214.64938 -0.25234226 -0.62561631 -0.22005471 0.088644228 -214.64938 0 149300 -214.64938 -214.64938 0.28829069 0.72114867 0.24676644 -0.10304304 -214.64938 0 149400 -214.64938 -214.64938 -0.00019856009 -0.078973861 -0.061737214 0.14011539 -214.64938 0 149500 -214.64938 -214.64938 0.010856795 0.020659102 0.0034613677 0.0084499145 -214.64938 0 149600 -214.64938 -214.64938 0.00029350208 0.00078437046 0.00054600541 -0.00044986962 -214.64938 0 149672 -214.64938 -214.64938 -6.8430456e-05 -0.00024653875 -0.00024154096 0.00028278834 -214.64938 0 Loop time of 26.8687 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.64762621 -214.649378239 -214.649378239 Force two-norm initial, final = 0.530363 1.90848e-06 Force max component initial, final = 0.483396 8.81898e-07 Final line search alpha, max atom move = 1 8.81898e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.272 | 24.272 | 24.272 | 0.0 | 90.33 Neigh | 0.90542 | 0.90542 | 0.90542 | 0.0 | 3.37 Comm | 0.54691 | 0.54691 | 0.54691 | 0.0 | 2.04 Output | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.00 Modify | 0.042552 | 0.042552 | 0.042552 | 0.0 | 0.16 Other | | 1.102 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149672 -214.7179 -214.7179 -30.863493 67.911271 15.782664 -176.28441 -214.7179 0 149700 -214.71994 -214.71994 -0.36293388 34.013725 -29.298878 -5.8036483 -214.71994 0 149800 -214.7202 -214.7202 2.2134646 2.4314827 1.5105549 2.6983562 -214.7202 0 149900 -214.72021 -214.72021 0.83107478 1.8684985 0.46698457 0.15774131 -214.72021 0 150000 -214.72022 -214.72022 -0.20814695 -0.15853103 -0.25813014 -0.2077797 -214.72022 0 150100 -214.72022 -214.72022 -0.01376081 -0.034379425 -0.09262608 0.085723073 -214.72022 0 150200 -214.72022 -214.72022 -0.15672026 -0.11393405 -0.079149447 -0.27707729 -214.72022 0 150300 -214.72022 -214.72022 -0.17044759 -0.1928969 -0.21902532 -0.09942053 -214.72022 0 150400 -214.72022 -214.72022 0.0067759354 0.0012129692 0.04489413 -0.025779293 -214.72022 0 150500 -214.72022 -214.72022 0.00011986561 -6.1103377e-05 0.00020029175 0.00022040845 -214.72022 0 150600 -214.72022 -214.72022 1.2168068e-06 4.2874427e-06 1.0725487e-06 -1.709571e-06 -214.72022 0 150700 -214.72022 -214.72022 7.6979956e-08 8.8975164e-08 -2.8380013e-07 4.2576483e-07 -214.72022 0 150800 -214.72022 -214.72022 1.1003075e-08 1.1161802e-08 1.4602361e-08 7.2450632e-09 -214.72022 0 150803 -214.72022 -214.72022 -2.2043087e-08 6.2008181e-09 -3.8767139e-08 -3.356294e-08 -214.72022 0 Loop time of 46.8739 on 1 procs for 1131 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.717897143 -214.720217466 -214.720217466 Force two-norm initial, final = 0.601394 1.61466e-10 Force max component initial, final = 0.549556 1.20831e-10 Final line search alpha, max atom move = 1 1.20831e-10 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.863 | 42.863 | 42.863 | 0.0 | 91.44 Neigh | 1.2945 | 1.2945 | 1.2945 | 0.0 | 2.76 Comm | 0.82877 | 0.82877 | 0.82877 | 0.0 | 1.77 Output | 0.021095 | 0.021095 | 0.021095 | 0.0 | 0.05 Modify | 0.023489 | 0.023489 | 0.023489 | 0.0 | 0.05 Other | | 1.843 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74954 ave 74954 max 74954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74954 Ave neighs/atom = 646.155 Neighbor list builds = 121 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150803 -214.79564 -214.79564 -33.598459 69.994247 20.33508 -191.12471 -214.79564 0 150900 -214.7984 -214.7984 3.4886565 10.576494 -2.296016 2.1854915 -214.7984 0 151000 -214.79845 -214.79845 0.092736716 -0.30522517 0.4230981 0.16033722 -214.79845 0 151100 -214.79846 -214.79846 -0.029652903 -0.13631913 0.01203011 0.035330314 -214.79846 0 151200 -214.79846 -214.79846 -0.0053652722 0.020371657 0.022395711 -0.058863185 -214.79846 0 151300 -214.79846 -214.79846 -0.0025298451 0.0062009042 -0.024767912 0.010977472 -214.79846 0 151400 -214.79846 -214.79846 -0.0041237828 -0.038391139 -0.004046056 0.030065846 -214.79846 0 151500 -214.79846 -214.79846 -0.0048059885 0.0092147697 -0.036483008 0.012850273 -214.79846 0 151600 -214.79846 -214.79846 -0.0017732999 -0.0028751326 -0.0013781188 -0.0010666482 -214.79846 0 151700 -214.79846 -214.79846 5.5833492e-05 0.00082066284 -0.00123404 0.00058087762 -214.79846 0 151800 -214.79846 -214.79846 1.6971839e-05 -0.00078094944 0.00047898043 0.00035288453 -214.79846 0 151900 -214.79846 -214.79846 -2.0108531e-07 -1.5997147e-07 -1.025947e-08 -4.3302498e-07 -214.79846 0 152000 -214.79846 -214.79846 -1.8691571e-08 -1.8006934e-08 -2.3815119e-08 -1.425266e-08 -214.79846 0 152099 -214.79846 -214.79846 -1.8118204e-10 -3.1597056e-10 -2.9090108e-10 6.332553e-11 -214.79846 0 Loop time of 53.8765 on 1 procs for 1296 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.795639086 -214.798456787 -214.798456787 Force two-norm initial, final = 0.649107 2.02549e-12 Force max component initial, final = 0.59567 9.8425e-13 Final line search alpha, max atom move = 1 9.8425e-13 Iterations, force evaluations = 1296 2592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.091 | 49.091 | 49.091 | 0.0 | 91.12 Neigh | 1.632 | 1.632 | 1.632 | 0.0 | 3.03 Comm | 1.0871 | 1.0871 | 1.0871 | 0.0 | 2.02 Output | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.00 Modify | 0.023992 | 0.023992 | 0.023992 | 0.0 | 0.04 Other | | 2.042 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75002 ave 75002 max 75002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75002 Ave neighs/atom = 646.569 Neighbor list builds = 138 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152099 -214.87829 -214.87829 -35.494348 67.581239 25.670594 -199.73488 -214.87829 0 152100 -214.87852 -214.87852 21.663649 30.43684 15.781432 18.772674 -214.87852 0 152200 -214.88138 -214.88138 2.0200062 1.5506005 3.018548 1.4908701 -214.88138 0 152300 -214.88145 -214.88145 0.63968024 0.76116785 0.81347029 0.34440258 -214.88145 0 152400 -214.88146 -214.88146 -0.020197642 0.1183496 -0.25689646 0.077953933 -214.88146 0 152500 -214.88146 -214.88146 -0.0023909327 -0.0077782293 0.017690038 -0.017084607 -214.88146 0 152594 -214.88146 -214.88146 7.4312542e-05 -0.0014638988 0.0014841305 0.00020270594 -214.88146 0 Loop time of 21.7907 on 1 procs for 495 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.878290397 -214.881456859 -214.881456859 Force two-norm initial, final = 0.674226 2.24875e-05 Force max component initial, final = 0.622338 5.05624e-06 Final line search alpha, max atom move = 1 5.05624e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.755 | 18.755 | 18.755 | 0.0 | 86.07 Neigh | 1.6667 | 1.6667 | 1.6667 | 0.0 | 7.65 Comm | 0.51132 | 0.51132 | 0.51132 | 0.0 | 2.35 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0012891 | 0.0012891 | 0.0012891 | 0.0 | 0.01 Other | | 0.8556 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75034 ave 75034 max 75034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75034 Ave neighs/atom = 646.845 Neighbor list builds = 148 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152594 -214.96263 -214.96263 -35.603093 60.598174 32.559929 -199.96738 -214.96263 0 152600 -214.96472 -214.96472 -10.730579 -2.4821278 -32.00358 2.2939715 -214.96472 0 152700 -214.96581 -214.96581 -10.366458 -8.4375062 -6.3217042 -16.340164 -214.96581 0 152800 -214.9659 -214.9659 -0.18490221 -1.1221094 0.14729022 0.42011253 -214.9659 0 152900 -214.96591 -214.96591 0.46724891 -0.05441102 0.7046114 0.75154635 -214.96591 0 153000 -214.96591 -214.96591 -0.013295418 0.0055570045 -0.049163083 0.0037198259 -214.96591 0 153100 -214.96591 -214.96591 0.18483476 0.27147642 0.14210595 0.14092192 -214.96591 0 153200 -214.96591 -214.96591 0.00019395512 0.016136337 -0.014952046 -0.00060242576 -214.96591 0 153300 -214.96591 -214.96591 0.11524552 0.14683913 0.095588105 0.10330934 -214.96591 0 153400 -214.96591 -214.96591 0.00044443181 0.00098158919 0.00044081073 -8.9104506e-05 -214.96591 0 153500 -214.96591 -214.96591 -2.9608979e-06 9.7604295e-07 -5.8144548e-06 -4.0442818e-06 -214.96591 0 153600 -214.96591 -214.96591 4.0127392e-09 -2.069695e-08 8.543204e-09 2.4191964e-08 -214.96591 0 153700 -214.96591 -214.96591 1.3631376e-09 -4.321918e-09 -8.4213671e-10 9.2534674e-09 -214.96591 0 153800 -214.96591 -214.96591 -1.3225309e-10 1.9864798e-10 -7.0628442e-10 1.1087718e-10 -214.96591 0 153900 -214.96591 -214.96591 7.5746634e-11 -2.1680599e-09 -6.1783862e-10 3.0131385e-09 -214.96591 0 154000 -214.96591 -214.96591 -1.1136693e-09 1.2940011e-09 -3.5401611e-09 -1.094848e-09 -214.96591 0 154019 -214.96591 -214.96591 -1.1337852e-10 -5.0196781e-11 -1.4058227e-10 -1.4935649e-10 -214.96591 0 Loop time of 59.332 on 1 procs for 1425 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.962627972 -214.965906457 -214.965906457 Force two-norm initial, final = 0.671432 9.86036e-13 Force max component initial, final = 0.62289 4.65362e-13 Final line search alpha, max atom move = 1 4.65362e-13 Iterations, force evaluations = 1425 2850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.09 | 54.09 | 54.09 | 0.0 | 91.16 Neigh | 1.9753 | 1.9753 | 1.9753 | 0.0 | 3.33 Comm | 0.8835 | 0.8835 | 0.8835 | 0.0 | 1.49 Output | 0.017178 | 0.017178 | 0.017178 | 0.0 | 0.03 Modify | 0.0038471 | 0.0038471 | 0.0038471 | 0.0 | 0.01 Other | | 2.362 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 165 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154019 -215.04483 -215.04483 -34.566947 48.081547 39.677352 -191.45974 -215.04483 0 154100 -215.04785 -215.04785 3.1459876 -2.8307931 -12.745506 25.014262 -215.04785 0 154200 -215.04793 -215.04793 0.024788369 -0.0094545899 -0.005727289 0.089546986 -215.04793 0 154300 -215.04793 -215.04793 0.069343352 0.11898937 -0.019126934 0.10816762 -215.04793 0 154400 -215.04793 -215.04793 0.0047283462 0.19230433 0.084175587 -0.26229487 -215.04793 0 154500 -215.04793 -215.04793 0.0013309633 -0.00091181196 0.0081686523 -0.0032639505 -215.04793 0 154600 -215.04793 -215.04793 0.00039693125 0.00010047619 0.0004018964 0.00068842115 -215.04793 0 154700 -215.04793 -215.04793 -0.00033848322 -0.00012252296 -0.0010673296 0.00017440285 -215.04793 0 154800 -215.04793 -215.04793 1.0043153e-08 3.8599758e-08 4.2400279e-08 -5.0870579e-08 -215.04793 0 154813 -215.04793 -215.04793 -3.135888e-08 -1.087441e-07 -1.2769726e-07 1.4236472e-07 -215.04793 0 Loop time of 33.3284 on 1 procs for 794 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.04483069 -215.047928954 -215.047928954 Force two-norm initial, final = 0.639519 7.06636e-10 Force max component initial, final = 0.596229 4.43463e-10 Final line search alpha, max atom move = 1 4.43463e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.736 | 29.736 | 29.736 | 0.0 | 89.22 Neigh | 1.3101 | 1.3101 | 1.3101 | 0.0 | 3.93 Comm | 0.69399 | 0.69399 | 0.69399 | 0.0 | 2.08 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.00 Modify | 0.022539 | 0.022539 | 0.022539 | 0.0 | 0.07 Other | | 1.565 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154813 -215.12064 -215.12064 -31.978981 30.379932 47.830559 -174.14743 -215.12064 0 154900 -215.12326 -215.12326 2.5781389 8.0581134 -0.44807142 0.12437478 -215.12326 0 155000 -215.12327 -215.12327 -0.21197573 -0.37947253 -0.41668837 0.16023371 -215.12327 0 155100 -215.12327 -215.12327 -0.025485474 0.14304988 -0.072883607 -0.1466227 -215.12327 0 155200 -215.12327 -215.12327 8.6357961e-05 0.0018583045 -3.0589233e-05 -0.0015686414 -215.12327 0 155300 -215.12327 -215.12327 -0.0041792293 -0.0066268772 -0.0028577324 -0.0030530783 -215.12327 0 155400 -215.12327 -215.12327 -0.00046553511 -0.00075511833 -0.00014050704 -0.00050097997 -215.12327 0 155500 -215.12327 -215.12327 -1.9959187e-05 -2.4682924e-05 -1.3922228e-05 -2.127241e-05 -215.12327 0 155600 -215.12327 -215.12327 1.1574832e-08 -2.4815794e-08 2.6951487e-08 3.2588803e-08 -215.12327 0 155700 -215.12327 -215.12327 -2.0373214e-09 4.9044637e-09 -6.7650691e-09 -4.2513589e-09 -215.12327 0 155800 -215.12327 -215.12327 -1.4383996e-09 -2.577266e-09 -1.5379391e-09 -1.9999379e-10 -215.12327 0 155843 -215.12327 -215.12327 2.0583962e-09 1.6757023e-09 -3.0131289e-09 7.5126152e-09 -215.12327 0 Loop time of 42.4017 on 1 procs for 1030 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.120644677 -215.123272416 -215.123272416 Force two-norm initial, final = 0.581685 2.66047e-11 Force max component initial, final = 0.54218 2.33957e-11 Final line search alpha, max atom move = 1 2.33957e-11 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.106 | 39.106 | 39.106 | 0.0 | 92.23 Neigh | 0.94117 | 0.94117 | 0.94117 | 0.0 | 2.22 Comm | 0.70614 | 0.70614 | 0.70614 | 0.0 | 1.67 Output | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.00 Modify | 0.0028071 | 0.0028071 | 0.0028071 | 0.0 | 0.01 Other | | 1.645 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155843 -215.18581 -215.18581 -27.224284 9.3062318 56.607171 -147.58625 -215.18581 0 155900 -215.18767 -215.18767 4.5422333 3.6305025 4.3787314 5.6174661 -215.18767 0 156000 -215.18775 -215.18775 -1.494275 -2.403534 -2.8923349 0.81304398 -215.18775 0 156100 -215.18775 -215.18775 -0.037453369 -0.0064373326 -0.1449464 0.039023621 -215.18775 0 156200 -215.18775 -215.18775 -0.00040729549 0.0067645946 -0.0041941211 -0.00379236 -215.18775 0 156300 -215.18775 -215.18775 0.00029447951 -0.0010957512 -0.0035065807 0.0054857704 -215.18775 0 156400 -215.18775 -215.18775 0.00063576772 0.0038781001 -0.0012767134 -0.00069408348 -215.18775 0 156463 -215.18775 -215.18775 -0.0005950235 -0.0042949978 -0.0012127119 0.0037226392 -215.18775 0 Loop time of 26.3327 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.18580878 -215.187753676 -215.187753676 Force two-norm initial, final = 0.502632 1.81851e-05 Force max component initial, final = 0.459384 1.33654e-05 Final line search alpha, max atom move = 1 1.33654e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.648 | 23.648 | 23.648 | 0.0 | 89.80 Neigh | 1.2362 | 1.2362 | 1.2362 | 0.0 | 4.69 Comm | 0.4207 | 0.4207 | 0.4207 | 0.0 | 1.60 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0016153 | 0.0016153 | 0.0016153 | 0.0 | 0.01 Other | | 1.026 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156463 -215.23666 -215.23666 -20.514033 -14.208488 65.593446 -112.92706 -215.23666 0 156500 -215.23774 -215.23774 -5.9361604 -10.055715 -3.3676676 -4.3850989 -215.23774 0 156600 -215.23785 -215.23785 -0.21652612 -0.35417709 0.28508587 -0.58048714 -215.23785 0 156700 -215.23785 -215.23785 0.56395604 0.30724558 0.92532077 0.45930176 -215.23785 0 156800 -215.23785 -215.23785 -0.034113911 0.18530505 -0.16090601 -0.12674078 -215.23785 0 156900 -215.23785 -215.23785 -0.049429315 0.068518824 -0.17370837 -0.043098394 -215.23785 0 157000 -215.23785 -215.23785 -0.095864866 -0.052622511 -0.054623651 -0.18034844 -215.23785 0 157100 -215.23785 -215.23785 -0.0088023634 -0.063235634 0.022255293 0.01457325 -215.23785 0 157200 -215.23785 -215.23785 -0.0001867144 2.2866252e-05 -0.0014233027 0.0008402933 -215.23785 0 157300 -215.23785 -215.23785 -1.7305813e-05 -2.3263752e-05 1.9953676e-05 -4.8607363e-05 -215.23785 0 157400 -215.23785 -215.23785 -5.6095569e-07 -1.5918474e-07 -2.6105639e-08 -1.4975767e-06 -215.23785 0 157500 -215.23785 -215.23785 -6.8453015e-09 -5.0744244e-09 -3.26223e-08 1.7160819e-08 -215.23785 0 157572 -215.23785 -215.23785 -2.091824e-08 -4.1133838e-08 -6.0211665e-09 -1.5599715e-08 -215.23785 0 Loop time of 45.9132 on 1 procs for 1109 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 = -215.236659734 -215.237853254 -215.237853254 Force two-norm initial, final = 0.41597 1.38322e-10 Force max component initial, final = 0.351438 1.28e-10 Final line search alpha, max atom move = 1 1.28e-10 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.424 | 42.424 | 42.424 | 0.0 | 92.40 Neigh | 0.85262 | 0.85262 | 0.85262 | 0.0 | 1.86 Comm | 0.79702 | 0.79702 | 0.79702 | 0.0 | 1.74 Output | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.00 Modify | 0.002954 | 0.002954 | 0.002954 | 0.0 | 0.01 Other | | 1.836 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157572 -215.27081 -215.27081 -13.708646 -38.513017 73.0053 -75.618222 -215.27081 0 157600 -215.27133 -215.27133 0.90381862 1.5638931 1.6691225 -0.52155973 -215.27133 0 157700 -215.27138 -215.27138 -0.39433456 0.11378012 -0.50734197 -0.78944182 -215.27138 0 157800 -215.27138 -215.27138 -0.093299093 0.25717299 -0.29702594 -0.24004433 -215.27138 0 157900 -215.27138 -215.27138 0.0055430083 0.020963635 0.02666569 -0.0310003 -215.27138 0 158000 -215.27138 -215.27138 0.0014776254 0.022406611 -0.020488227 0.0025144922 -215.27138 0 158100 -215.27138 -215.27138 0.00022726229 0.0001687519 0.0002701392 0.00024289577 -215.27138 0 158200 -215.27138 -215.27138 1.1623367e-06 -2.8334409e-05 3.2244058e-05 -4.226387e-07 -215.27138 0 158300 -215.27138 -215.27138 -3.8163308e-06 -3.6596106e-06 -3.4508237e-06 -4.3385583e-06 -215.27138 0 158400 -215.27138 -215.27138 2.3758496e-09 2.1648058e-09 1.4285951e-09 3.5341478e-09 -215.27138 0 158500 -215.27138 -215.27138 1.3899275e-09 5.1299603e-09 -1.723413e-09 7.6323515e-10 -215.27138 0 158524 -215.27138 -215.27138 1.7844165e-10 3.1508916e-09 -4.3427252e-10 -2.1812942e-09 -215.27138 0 Loop time of 41.4781 on 1 procs for 952 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 = -215.270809432 -215.271383517 -215.271383517 Force two-norm initial, final = 0.352156 1.27707e-11 Force max component initial, final = 0.235299 9.80527e-12 Final line search alpha, max atom move = 1 9.80527e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.657 | 38.657 | 38.657 | 0.0 | 93.20 Neigh | 0.72631 | 0.72631 | 0.72631 | 0.0 | 1.75 Comm | 0.68743 | 0.68743 | 0.68743 | 0.0 | 1.66 Output | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.00 Modify | 0.039318 | 0.039318 | 0.039318 | 0.0 | 0.09 Other | | 1.367 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74966 ave 74966 max 74966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74966 Ave neighs/atom = 646.259 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158524 -215.28771 -215.28771 -6.6743979 -60.740835 77.635198 -36.917557 -215.28771 0 158600 -215.28791 -215.28791 -0.26551853 -2.323716 1.0131803 0.51398008 -215.28791 0 158700 -215.28791 -215.28791 -0.042970282 -0.18174898 0.23818098 -0.18534284 -215.28791 0 158800 -215.28791 -215.28791 -0.55710838 -0.33952232 -0.87785994 -0.45394287 -215.28791 0 158900 -215.28791 -215.28791 -0.0041906038 0.01473177 -0.014932367 -0.012371214 -215.28791 0 159000 -215.28791 -215.28791 0.0064828911 0.094929659 -0.04982613 -0.025654855 -215.28791 0 159100 -215.28791 -215.28791 0.00061040117 0.014281822 -0.011565769 -0.00088484939 -215.28791 0 159200 -215.28791 -215.28791 0.00019533269 -8.9433174e-05 0.0005921848 8.3246441e-05 -215.28791 0 159300 -215.28791 -215.28791 -3.2803724e-06 -3.3549288e-05 3.5881367e-05 -1.2173197e-05 -215.28791 0 159400 -215.28791 -215.28791 1.510134e-09 1.1335283e-09 1.0549218e-09 2.3419517e-09 -215.28791 0 159500 -215.28791 -215.28791 -2.5408069e-09 3.3584751e-09 -3.0452902e-09 -7.9356056e-09 -215.28791 0 159514 -215.28791 -215.28791 -1.3573001e-09 -1.8422219e-09 -1.2291515e-09 -1.0005269e-09 -215.28791 0 Loop time of 42.6523 on 1 procs for 990 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 = -215.287712196 -215.287914354 -215.287914354 Force two-norm initial, final = 0.328555 7.97432e-12 Force max component initial, final = 0.241554 5.73322e-12 Final line search alpha, max atom move = 1 5.73322e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.801 | 39.801 | 39.801 | 0.0 | 93.32 Neigh | 0.45168 | 0.45168 | 0.45168 | 0.0 | 1.06 Comm | 0.65411 | 0.65411 | 0.65411 | 0.0 | 1.53 Output | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.00 Modify | 0.002769 | 0.002769 | 0.002769 | 0.0 | 0.01 Other | | 1.742 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159514 -215.28877 -215.28877 -0.20952278 -79.167898 80.201133 -1.6618028 -215.28877 0 159600 -215.28887 -215.28887 -0.10752926 -0.44931708 0.23449702 -0.10776774 -215.28887 0 159700 -215.28887 -215.28887 -0.056898502 -0.036734829 -0.20792669 0.073966015 -215.28887 0 159800 -215.28887 -215.28887 -0.041506491 -0.085355369 0.036670006 -0.075834111 -215.28887 0 159900 -215.28887 -215.28887 0.0049700442 0.0031184824 0.0050548643 0.0067367859 -215.28887 0 160000 -215.28887 -215.28887 1.5668731e-06 8.078892e-07 3.5892993e-06 3.034308e-07 -215.28887 0 160038 -215.28887 -215.28887 6.534686e-08 -2.1187074e-07 -4.6826675e-08 4.54738e-07 -215.28887 0 Loop time of 22.4675 on 1 procs for 524 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 = -215.288771738 -215.288869018 -215.288869018 Force two-norm initial, final = 0.350717 2.74064e-09 Force max component initial, final = 0.249528 1.41482e-09 Final line search alpha, max atom move = 1 1.41482e-09 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.198 | 21.198 | 21.198 | 0.0 | 94.35 Neigh | 0.16753 | 0.16753 | 0.16753 | 0.0 | 0.75 Comm | 0.33421 | 0.33421 | 0.33421 | 0.0 | 1.49 Output | 0.016596 | 0.016596 | 0.016596 | 0.0 | 0.07 Modify | 0.021861 | 0.021861 | 0.021861 | 0.0 | 0.10 Other | | 0.7296 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 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 : 160038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160038 -215.27309 -215.27309 6.3970006 -1.2137618 -15.075042 35.479806 -215.27309 0 160100 -215.2732 -215.2732 -1.3497484 0.28955914 -3.1526264 -1.1861778 -215.2732 0 160200 -215.27321 -215.27321 -0.28422315 -0.71249393 0.042422288 -0.18259781 -215.27321 0 160300 -215.27321 -215.27321 -0.15076064 -0.31913487 -0.5034702 0.37032316 -215.27321 0 160400 -215.27321 -215.27321 0.034003229 0.038130013 0.020571108 0.043308565 -215.27321 0 160500 -215.27321 -215.27321 -0.010719746 -0.038287318 -0.071478583 0.077606664 -215.27321 0 160600 -215.27321 -215.27321 0.0016154397 0.0002161313 0.0023884217 0.0022417661 -215.27321 0 160700 -215.27321 -215.27321 -0.001422306 -0.0018741022 -0.00046491199 -0.0019279037 -215.27321 0 160798 -215.27321 -215.27321 -9.8303949e-07 -9.9736269e-07 -1.1022524e-06 -8.4950339e-07 -215.27321 0 Loop time of 32.7059 on 1 procs for 760 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 = -215.273093712 -215.273210747 -215.273210747 Force two-norm initial, final = 0.12245 4.3685e-08 Force max component initial, final = 0.110387 8.25277e-09 Final line search alpha, max atom move = 0.5 4.12638e-09 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.802 | 30.802 | 30.802 | 0.0 | 94.18 Neigh | 0.23231 | 0.23231 | 0.23231 | 0.0 | 0.71 Comm | 0.39019 | 0.39019 | 0.39019 | 0.0 | 1.19 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.0021005 | 0.0021005 | 0.0021005 | 0.0 | 0.01 Other | | 1.279 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74798 ave 74798 max 74798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74798 Ave neighs/atom = 644.81 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 : 160798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160798 -215.2581 -215.2581 6.2743426 -89.916344 74.278434 34.460938 -215.2581 0 160800 -215.2582 -215.2582 2.7672647 6.4201352 2.0770935 -0.19543467 -215.2582 0 160900 -215.2583 -215.2583 -0.36992445 -0.4452274 -0.76614797 0.10160202 -215.2583 0 161000 -215.2583 -215.2583 0.0087801778 0.0035626732 0.023099255 -0.00032139502 -215.2583 0 161100 -215.2583 -215.2583 -0.0029951727 -0.0080242573 0.0044832899 -0.0054445508 -215.2583 0 161166 -215.2583 -215.2583 -0.00012415449 -0.0012605479 0.0020501583 -0.0011620739 -215.2583 0 Loop time of 16.2593 on 1 procs for 368 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 = -215.258097828 -215.258302734 -215.258302734 Force two-norm initial, final = 0.379149 8.43109e-06 Force max component initial, final = 0.279765 6.37695e-06 Final line search alpha, max atom move = 1 6.37695e-06 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.685 | 14.685 | 14.685 | 0.0 | 90.32 Neigh | 0.49739 | 0.49739 | 0.49739 | 0.0 | 3.06 Comm | 0.37348 | 0.37348 | 0.37348 | 0.0 | 2.30 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.01 Other | | 0.7023 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74466 ave 74466 max 74466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74466 Ave neighs/atom = 641.948 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 : 161166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161166 -215.23471 -215.23471 9.4732392 -94.653372 69.74221 53.330879 -215.23471 0 161200 -215.23503 -215.23503 4.793885 -0.98912683 10.444323 4.9264593 -215.23503 0 161300 -215.23506 -215.23506 -0.20793665 -0.54077606 -0.61508765 0.53205375 -215.23506 0 161400 -215.23506 -215.23506 0.034293086 0.15138261 0.067465491 -0.11596884 -215.23506 0 161500 -215.23506 -215.23506 0.28161215 0.4600291 -0.18282009 0.56762744 -215.23506 0 161600 -215.23506 -215.23506 -0.0073702166 -0.010401612 0.001867355 -0.013576393 -215.23506 0 161700 -215.23506 -215.23506 -0.00089235835 -0.0020736598 -0.00027473117 -0.00032868411 -215.23506 0 161800 -215.23506 -215.23506 0.00015911571 0.00014016731 0.000187129 0.00015005084 -215.23506 0 161900 -215.23506 -215.23506 -1.455791e-08 -1.227778e-06 1.2865927e-06 -1.0248843e-07 -215.23506 0 162000 -215.23506 -215.23506 -3.945676e-09 -1.1164731e-08 1.275557e-08 -1.3427867e-08 -215.23506 0 162100 -215.23506 -215.23506 -2.115876e-09 -3.0418167e-09 -4.1953371e-09 8.8952584e-10 -215.23506 0 162121 -215.23506 -215.23506 3.0472414e-10 2.3856041e-10 6.1470179e-10 6.0910225e-11 -215.23506 0 Loop time of 41.5526 on 1 procs for 955 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 = -215.234711093 -215.235060019 -215.235060019 Force two-norm initial, final = 0.403381 3.26381e-12 Force max component initial, final = 0.294515 1.91217e-12 Final line search alpha, max atom move = 1 1.91217e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.435 | 38.435 | 38.435 | 0.0 | 92.50 Neigh | 0.6336 | 0.6336 | 0.6336 | 0.0 | 1.52 Comm | 0.6683 | 0.6683 | 0.6683 | 0.0 | 1.61 Output | 0.016886 | 0.016886 | 0.016886 | 0.0 | 0.04 Modify | 0.040527 | 0.040527 | 0.040527 | 0.0 | 0.10 Other | | 1.758 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74370 ave 74370 max 74370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74370 Ave neighs/atom = 641.121 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 : 162121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162121 -215.20715 -215.20715 11.418472 -92.463242 63.222078 63.496579 -215.20715 0 162200 -215.20758 -215.20758 0.36240546 1.7699397 -0.31374859 -0.36897471 -215.20758 0 162300 -215.20758 -215.20758 -0.11434271 0.56815891 -0.396869 -0.51431803 -215.20758 0 162400 -215.20759 -215.20759 -0.16898846 -0.0095448016 -0.24299844 -0.25442215 -215.20759 0 162500 -215.20759 -215.20759 -0.089972959 0.14423743 -0.66257258 0.24841627 -215.20759 0 162600 -215.20759 -215.20759 -0.0044106365 0.012967061 -0.033817469 0.0076184989 -215.20759 0 162700 -215.20759 -215.20759 -0.00023983506 0.0013703253 -0.00090505695 -0.0011847735 -215.20759 0 162800 -215.20759 -215.20759 -2.5699601e-05 -4.3880983e-05 -9.7514045e-05 6.4296224e-05 -215.20759 0 162887 -215.20759 -215.20759 5.2399871e-09 3.901821e-06 -4.0628026e-06 1.7670154e-07 -215.20759 0 Loop time of 33.3998 on 1 procs for 766 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 = -215.207152003 -215.207585564 -215.207585564 Force two-norm initial, final = 0.402992 3.22014e-08 Force max component initial, final = 0.287717 1.26396e-08 Final line search alpha, max atom move = 0.5 6.31982e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.971 | 30.971 | 30.971 | 0.0 | 92.73 Neigh | 0.62433 | 0.62433 | 0.62433 | 0.0 | 1.87 Comm | 0.4914 | 0.4914 | 0.4914 | 0.0 | 1.47 Output | 0.016693 | 0.016693 | 0.016693 | 0.0 | 0.05 Modify | 0.0022523 | 0.0022523 | 0.0022523 | 0.0 | 0.01 Other | | 1.295 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74214 ave 74214 max 74214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74214 Ave neighs/atom = 639.776 Neighbor list builds = 54 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162887 -215.17921 -215.17921 12.219788 -83.180788 54.503156 65.336997 -215.17921 0 162900 -215.17956 -215.17956 0.62335421 3.3019372 -2.5779869 1.1461123 -215.17956 0 163000 -215.17963 -215.17963 -0.11816567 -0.14546782 -0.89995223 0.69092305 -215.17963 0 163100 -215.17964 -215.17964 -0.077854278 -0.30220876 -0.19194971 0.26059563 -215.17964 0 163200 -215.17964 -215.17964 0.041300274 0.47212246 -0.3646451 0.016423459 -215.17964 0 163300 -215.17964 -215.17964 -0.0073864089 0.21527476 -0.071263608 -0.16617037 -215.17964 0 163400 -215.17964 -215.17964 -0.015768209 -0.033381589 -0.0091392228 -0.004783816 -215.17964 0 163500 -215.17964 -215.17964 0.020577106 -0.0028893051 0.020043838 0.044576785 -215.17964 0 163600 -215.17964 -215.17964 6.4494707e-05 0.001268462 -0.001663604 0.00058862613 -215.17964 0 163700 -215.17964 -215.17964 0.00019367215 2.350439e-06 -7.2912986e-05 0.00065157898 -215.17964 0 163800 -215.17964 -215.17964 1.9608514e-08 -2.968278e-08 5.905229e-08 2.9456032e-08 -215.17964 0 163900 -215.17964 -215.17964 -4.2738871e-08 -4.0824266e-08 -7.7912952e-08 -9.4793934e-09 -215.17964 0 163979 -215.17964 -215.17964 -7.9320453e-10 -1.0870266e-09 -4.6236907e-10 -8.3021796e-10 -215.17964 0 Loop time of 46.2966 on 1 procs for 1092 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 = -215.179213584 -215.179638995 -215.179638995 Force two-norm initial, final = 0.372901 7.14988e-12 Force max component initial, final = 0.258851 3.38412e-12 Final line search alpha, max atom move = 1 3.38412e-12 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.051 | 43.051 | 43.051 | 0.0 | 92.99 Neigh | 0.54888 | 0.54888 | 0.54888 | 0.0 | 1.19 Comm | 0.91415 | 0.91415 | 0.91415 | 0.0 | 1.97 Output | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.00 Modify | 0.023309 | 0.023309 | 0.023309 | 0.0 | 0.05 Other | | 1.759 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 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 : 163979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163979 -215.15412 -215.15412 11.041253 -69.98361 43.866814 59.240553 -215.15412 0 164000 -215.15442 -215.15442 1.9080361 3.6997218 3.7466578 -1.7222711 -215.15442 0 164100 -215.15446 -215.15446 -1.8345115 -3.1973414 -1.6642242 -0.64196879 -215.15446 0 164200 -215.15446 -215.15446 0.00074712607 0.0084668707 0.018734212 -0.024959705 -215.15446 0 164300 -215.15446 -215.15446 -0.013045484 -0.015150911 -0.012575748 -0.011409792 -215.15446 0 164400 -215.15446 -215.15446 0.00017054377 -9.1772058e-05 0.00045345896 0.00014994439 -215.15446 0 164500 -215.15446 -215.15446 1.6026859e-07 1.2543504e-07 1.9694877e-07 1.5842197e-07 -215.15446 0 164600 -215.15446 -215.15446 3.9158253e-08 -4.5015129e-09 -1.1182715e-07 2.3380342e-07 -215.15446 0 164682 -215.15446 -215.15446 -3.0237034e-10 -7.3655158e-10 -9.4270312e-10 7.7214369e-10 -215.15446 0 Loop time of 28.7455 on 1 procs for 703 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.154121277 -215.154456488 -215.154456488 Force two-norm initial, final = 0.318813 8.34454e-12 Force max component initial, final = 0.2178 2.93351e-12 Final line search alpha, max atom move = 1 2.93351e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.774 | 26.774 | 26.774 | 0.0 | 93.14 Neigh | 0.29643 | 0.29643 | 0.29643 | 0.0 | 1.03 Comm | 0.55426 | 0.55426 | 0.55426 | 0.0 | 1.93 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.00 Modify | 0.018272 | 0.018272 | 0.018272 | 0.0 | 0.06 Other | | 1.102 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 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 : 164682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164682 -215.13436 -215.13436 8.8094688 -52.663564 32.260705 46.831265 -215.13436 0 164700 -215.13453 -215.13453 4.2399436 4.3391649 2.6756799 5.704986 -215.13453 0 164800 -215.13456 -215.13456 0.10272036 1.9243438 -0.71222261 -0.90396007 -215.13456 0 164900 -215.13456 -215.13456 0.056817359 0.090649939 0.052123597 0.027678543 -215.13456 0 165000 -215.13456 -215.13456 0.00025403262 0.0014858428 0.0024242683 -0.0031480132 -215.13456 0 165093 -215.13456 -215.13456 1.752068e-05 5.2532132e-06 1.1899999e-05 3.5408828e-05 -215.13456 0 Loop time of 17.0862 on 1 procs for 411 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.13435635 -215.134562965 -215.134562965 Force two-norm initial, final = 0.243268 1.20085e-06 Force max component initial, final = 0.163908 2.92734e-07 Final line search alpha, max atom move = 0.5 1.46367e-07 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.585 | 15.585 | 15.585 | 0.0 | 91.21 Neigh | 0.49619 | 0.49619 | 0.49619 | 0.0 | 2.90 Comm | 0.29954 | 0.29954 | 0.29954 | 0.0 | 1.75 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.00 Modify | 0.01741 | 0.01741 | 0.01741 | 0.0 | 0.10 Other | | 0.6882 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 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 : 165093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165093 -215.12163 -215.12163 5.384428 -33.488069 20.027616 29.613738 -215.12163 0 165100 -215.12169 -215.12169 -0.45321377 -4.4878768 1.0378394 2.090396 -215.12169 0 165200 -215.12171 -215.12171 0.063113682 -0.0031866436 0.049607151 0.14292054 -215.12171 0 165300 -215.12171 -215.12171 0.049566148 -0.092311741 0.062012264 0.17899792 -215.12171 0 165400 -215.12171 -215.12171 0.11093861 0.13082641 0.061895785 0.14009364 -215.12171 0 165500 -215.12171 -215.12171 -0.071938051 -0.029844854 -0.10599011 -0.079979191 -215.12171 0 165600 -215.12171 -215.12171 -0.0029390872 -0.0088816013 0.010853232 -0.010788892 -215.12171 0 165700 -215.12171 -215.12171 -8.2638225e-05 -0.00029553628 0.00096866331 -0.00092104171 -215.12171 0 165800 -215.12171 -215.12171 -3.1757618e-05 -4.4091583e-05 -2.2001955e-05 -2.9179316e-05 -215.12171 0 165900 -215.12171 -215.12171 -2.4102343e-08 -3.1373752e-08 -1.5913524e-08 -2.5019754e-08 -215.12171 0 165979 -215.12171 -215.12171 -4.0054548e-09 -6.8570727e-09 -3.6443843e-09 -1.5149075e-09 -215.12171 0 Loop time of 35.9898 on 1 procs for 886 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.121627904 -215.121714251 -215.121714251 Force two-norm initial, final = 0.153831 5.54775e-11 Force max component initial, final = 0.104233 2.13464e-11 Final line search alpha, max atom move = 1 2.13464e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.524 | 33.524 | 33.524 | 0.0 | 93.15 Neigh | 0.23152 | 0.23152 | 0.23152 | 0.0 | 0.64 Comm | 0.61366 | 0.61366 | 0.61366 | 0.0 | 1.71 Output | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.00 Modify | 0.0023282 | 0.0023282 | 0.0023282 | 0.0 | 0.01 Other | | 1.618 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 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 : 165979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165979 -215.11697 -215.11697 2.2341148 -11.896193 7.0498074 11.54873 -215.11697 0 166000 -215.11698 -215.11698 0.090299837 0.076517276 0.21692262 -0.022540385 -215.11698 0 166100 -215.11699 -215.11699 -0.017153012 0.010233676 0.051131598 -0.11282431 -215.11699 0 166200 -215.11699 -215.11699 0.16842757 0.12638178 0.052486542 0.32641439 -215.11699 0 166300 -215.11699 -215.11699 -0.014665218 -0.0084251245 0.03225178 -0.067822309 -215.11699 0 166400 -215.11699 -215.11699 -0.00028767389 0.0018629079 -0.0033985207 0.00067259122 -215.11699 0 166500 -215.11699 -215.11699 0.00047071378 0.00071637781 0.00047723561 0.00021852791 -215.11699 0 166600 -215.11699 -215.11699 -6.4348847e-06 -4.2061285e-06 -7.0205855e-06 -8.0779401e-06 -215.11699 0 166700 -215.11699 -215.11699 7.04558e-09 1.4969528e-08 3.71777e-09 2.4494423e-09 -215.11699 0 166764 -215.11699 -215.11699 7.7444608e-09 1.187049e-08 5.4844975e-09 5.8783948e-09 -215.11699 0 Loop time of 31.7658 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.116971311 -215.116985635 -215.116985635 Force two-norm initial, final = 0.0566934 5.00237e-11 Force max component initial, final = 0.0370287 3.69509e-11 Final line search alpha, max atom move = 1 3.69509e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.941 | 29.941 | 29.941 | 0.0 | 94.25 Neigh | 0.16259 | 0.16259 | 0.16259 | 0.0 | 0.51 Comm | 0.47101 | 0.47101 | 0.47101 | 0.0 | 1.48 Output | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.00 Modify | 0.042765 | 0.042765 | 0.042765 | 0.0 | 0.13 Other | | 1.148 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74182 ave 74182 max 74182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74182 Ave neighs/atom = 639.5 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166764 -215.12072 -215.12072 -2.1204648 8.9013762 -5.8868804 -9.3758903 -215.12072 0 166800 -215.12073 -215.12073 -0.26785469 -0.040000368 -0.08941204 -0.67415165 -215.12073 0 166900 -215.12073 -215.12073 -0.49928259 -0.33803739 -0.73521326 -0.42459713 -215.12073 0 167000 -215.12073 -215.12073 0.097428017 0.08060892 0.18186502 0.029810108 -215.12073 0 167100 -215.12073 -215.12073 0.006102253 -0.15985989 0.067880507 0.11028614 -215.12073 0 167200 -215.12073 -215.12073 -0.0078549267 -0.051862432 0.015015055 0.013282597 -215.12073 0 167300 -215.12073 -215.12073 -2.2369588e-05 5.6587444e-05 -1.4423557e-06 -0.00012225385 -215.12073 0 167400 -215.12073 -215.12073 9.9750577e-05 0.00012212828 6.3517799e-05 0.00011360565 -215.12073 0 167475 -215.12073 -215.12073 1.6001178e-08 7.3174744e-08 -6.137711e-08 3.6205901e-08 -215.12073 0 Loop time of 28.7986 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 = -215.120722478 -215.120732476 -215.120732476 Force two-norm initial, final = 0.0447528 4.37195e-09 Force max component initial, final = 0.0291843 1.02276e-09 Final line search alpha, max atom move = 0.5 5.11381e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.273 | 27.273 | 27.273 | 0.0 | 94.70 Neigh | 0.097457 | 0.097457 | 0.097457 | 0.0 | 0.34 Comm | 0.39254 | 0.39254 | 0.39254 | 0.0 | 1.36 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.001848 | 0.001848 | 0.001848 | 0.0 | 0.01 Other | | 1.033 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74162 ave 74162 max 74162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74162 Ave neighs/atom = 639.328 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 : 167475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167475 -215.1326 -215.1326 -5.3919227 30.171168 -18.374248 -27.972687 -215.1326 0 167500 -215.13266 -215.13266 -0.38281373 0.32153875 0.5977656 -2.0677455 -215.13266 0 167600 -215.13267 -215.13267 -0.56630739 -0.55766088 0.4507794 -1.5920407 -215.13267 0 167700 -215.13267 -215.13267 0.39872058 0.87848524 0.29272186 0.024954646 -215.13267 0 167800 -215.13267 -215.13267 0.046628455 -0.36732782 0.14680274 0.36041044 -215.13267 0 167900 -215.13267 -215.13267 0.089900576 0.18450246 0.30317341 -0.21797414 -215.13267 0 168000 -215.13267 -215.13267 -0.035232816 -0.022538072 -0.041120171 -0.042040206 -215.13267 0 168100 -215.13267 -215.13267 -0.00436722 -0.025178635 -0.0043144051 0.01639138 -215.13267 0 168200 -215.13267 -215.13267 -0.00058203983 -0.00056592233 -0.0007900908 -0.00039010636 -215.13267 0 168300 -215.13267 -215.13267 -4.94129e-08 -9.4456826e-08 -4.8499305e-09 -4.8931943e-08 -215.13267 0 168360 -215.13267 -215.13267 -6.712412e-08 -6.1695652e-08 -7.7329741e-08 -6.2346968e-08 -215.13267 0 Loop time of 35.9715 on 1 procs for 885 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.13260002 -215.132673579 -215.132673579 Force two-norm initial, final = 0.141502 3.72153e-10 Force max component initial, final = 0.0939125 2.4071e-10 Final line search alpha, max atom move = 1 2.4071e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.699 | 33.699 | 33.699 | 0.0 | 93.68 Neigh | 0.19134 | 0.19134 | 0.19134 | 0.0 | 0.53 Comm | 0.54716 | 0.54716 | 0.54716 | 0.0 | 1.52 Output | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.00 Modify | 0.022612 | 0.022612 | 0.022612 | 0.0 | 0.06 Other | | 1.511 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 168360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168360 -215.15162 -215.15162 -8.4987825 49.409297 -30.568487 -44.337157 -215.15162 0 168400 -215.15179 -215.15179 0.390122 0.5553388 0.51167899 0.10334822 -215.15179 0 168500 -215.1518 -215.1518 0.75099915 0.50366097 1.0546765 0.69465994 -215.1518 0 168600 -215.1518 -215.1518 -0.038521733 0.13066638 -0.059100459 -0.18713112 -215.1518 0 168700 -215.1518 -215.1518 -0.047715034 0.050136675 -0.15958894 -0.033692833 -215.1518 0 168800 -215.1518 -215.1518 0.0015464549 -0.0039409315 0.013708763 -0.0051284665 -215.1518 0 168900 -215.1518 -215.1518 3.8734099e-05 -0.00036036039 -3.2930537e-05 0.00050949323 -215.1518 0 169000 -215.1518 -215.1518 1.0299516e-05 2.9536136e-05 2.3934924e-05 -2.2572511e-05 -215.1518 0 169100 -215.1518 -215.1518 -7.954974e-06 -7.970975e-06 -7.912712e-06 -7.9812351e-06 -215.1518 0 169129 -215.1518 -215.1518 2.7582149e-07 5.8506211e-07 -2.4223827e-08 2.666262e-07 -215.1518 0 Loop time of 31.4377 on 1 procs for 769 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.1516171 -215.151803865 -215.151803865 Force two-norm initial, final = 0.229402 3.95816e-09 Force max component initial, final = 0.153789 1.82058e-09 Final line search alpha, max atom move = 0.5 9.10292e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.331 | 29.331 | 29.331 | 0.0 | 93.30 Neigh | 0.34562 | 0.34562 | 0.34562 | 0.0 | 1.10 Comm | 0.42309 | 0.42309 | 0.42309 | 0.0 | 1.35 Output | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.00 Modify | 0.0021174 | 0.0021174 | 0.0021174 | 0.0 | 0.01 Other | | 1.335 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 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 : 169129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169129 -215.17614 -215.17614 -10.490185 66.391939 -41.893638 -55.968856 -215.17614 0 169200 -215.17644 -215.17644 1.804408 0.79775314 2.2536388 2.3618322 -215.17644 0 169300 -215.17645 -215.17645 0.24638227 0.3518442 0.22493468 0.16236792 -215.17645 0 169400 -215.17645 -215.17645 -0.0045389941 0.08173048 -0.26222188 0.16687442 -215.17645 0 169500 -215.17645 -215.17645 0.00088283339 0.001423546 -0.0057877528 0.007012707 -215.17645 0 169600 -215.17645 -215.17645 3.3077892e-07 1.3615516e-06 -3.4519035e-08 -3.346958e-07 -215.17645 0 169700 -215.17645 -215.17645 -3.1397927e-09 -4.9594648e-09 6.4187853e-09 -1.0878699e-08 -215.17645 0 169800 -215.17645 -215.17645 4.2574352e-10 2.0996759e-10 8.114552e-10 2.5580776e-10 -215.17645 0 169850 -215.17645 -215.17645 8.7476722e-11 -3.4075478e-10 8.9173828e-11 5.1401112e-10 -215.17645 0 Loop time of 29.6707 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 = energy tolerance Energy initial, next-to-last, final = -215.176138296 -215.176449487 -215.176449487 Force two-norm initial, final = 0.302455 2.09641e-12 Force max component initial, final = 0.206637 1.59994e-12 Final line search alpha, max atom move = 1 1.59994e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.302 | 27.302 | 27.302 | 0.0 | 92.02 Neigh | 0.62269 | 0.62269 | 0.62269 | 0.0 | 2.10 Comm | 0.50908 | 0.50908 | 0.50908 | 0.0 | 1.72 Output | 0.020795 | 0.020795 | 0.020795 | 0.0 | 0.07 Modify | 0.042703 | 0.042703 | 0.042703 | 0.0 | 0.14 Other | | 1.173 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74134 ave 74134 max 74134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74134 Ave neighs/atom = 639.086 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169850 -215.20377 -215.20377 -11.784787 79.849962 -52.287875 -62.916448 -215.20377 0 169900 -215.20416 -215.20416 0.017774426 -0.68249721 1.6904927 -0.95467222 -215.20416 0 170000 -215.20418 -215.20418 0.11204914 0.048400508 0.13718729 0.15055962 -215.20418 0 170100 -215.20418 -215.20418 0.021502182 0.0051712639 0.036092735 0.023242548 -215.20418 0 170200 -215.20418 -215.20418 0.068332417 0.031734936 0.22742378 -0.054161468 -215.20418 0 170300 -215.20418 -215.20418 -0.00039009094 -0.00062633939 0.0033773803 -0.0039213137 -215.20418 0 170309 -215.20418 -215.20418 2.2705226e-05 -0.00015248022 -0.0002789531 0.00049954899 -215.20418 0 Loop time of 19.1814 on 1 procs for 459 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.203770954 -215.204176937 -215.204176937 Force two-norm initial, final = 0.358305 2.89572e-06 Force max component initial, final = 0.248506 1.55484e-06 Final line search alpha, max atom move = 1 1.55484e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.664 | 17.664 | 17.664 | 0.0 | 92.09 Neigh | 0.52097 | 0.52097 | 0.52097 | 0.0 | 2.72 Comm | 0.39173 | 0.39173 | 0.39173 | 0.0 | 2.04 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0012627 | 0.0012627 | 0.0012627 | 0.0 | 0.01 Other | | 0.6035 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74170 ave 74170 max 74170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74170 Ave neighs/atom = 639.397 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170309 -215.23142 -215.23142 -11.595941 88.917671 -61.354026 -62.351468 -215.23142 0 170400 -215.23184 -215.23184 -0.55594141 -1.3907067 -0.45333945 0.17622192 -215.23184 0 170500 -215.23185 -215.23185 0.21700771 0.12336795 -0.063817227 0.5914724 -215.23185 0 170600 -215.23185 -215.23185 0.051998092 0.051772469 -0.0059056162 0.11012742 -215.23185 0 170700 -215.23185 -215.23185 0.017509955 0.022716217 0.069766379 -0.03995273 -215.23185 0 170749 -215.23185 -215.23185 -0.010126171 -0.0081729076 -0.01485784 -0.0073477654 -215.23185 0 Loop time of 18.2752 on 1 procs for 440 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.231420684 -215.231846666 -215.231846666 Force two-norm initial, final = 0.39047 6.53796e-05 Force max component initial, final = 0.276705 4.62456e-05 Final line search alpha, max atom move = 1 4.62456e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.803 | 16.803 | 16.803 | 0.0 | 91.94 Neigh | 0.58665 | 0.58665 | 0.58665 | 0.0 | 3.21 Comm | 0.28636 | 0.28636 | 0.28636 | 0.0 | 1.57 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0011723 | 0.0011723 | 0.0011723 | 0.0 | 0.01 Other | | 0.598 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74242 ave 74242 max 74242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74242 Ave neighs/atom = 640.017 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 : 170749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170749 -215.25539 -215.25539 -9.7807139 92.611534 -68.32075 -53.632925 -215.25539 0 170800 -215.25573 -215.25573 -0.20934775 0.046203751 -0.31945409 -0.35479292 -215.25573 0 170900 -215.25574 -215.25574 0.0073926624 -0.21421102 0.23643265 -4.3639769e-05 -215.25574 0 171000 -215.25574 -215.25574 -0.1114986 -0.26337063 -0.022243828 -0.048881352 -215.25574 0 171100 -215.25574 -215.25574 0.00080623259 0.00087054752 -0.0018820656 0.0034302158 -215.25574 0 171200 -215.25574 -215.25574 -0.0011324589 -0.0013082541 -0.00099618016 -0.0010929425 -215.25574 0 171300 -215.25574 -215.25574 -7.4243678e-08 6.3850129e-07 4.2995853e-07 -1.2911909e-06 -215.25574 0 171340 -215.25574 -215.25574 1.5695071e-08 1.6854636e-08 4.9757474e-08 -1.9526897e-08 -215.25574 0 Loop time of 24.2914 on 1 procs for 591 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 = -215.255386792 -215.255741126 -215.255741126 Force two-norm initial, final = 0.396793 7.84737e-10 Force max component initial, final = 0.288179 2.28822e-10 Final line search alpha, max atom move = 0.5 1.14411e-10 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.264 | 22.264 | 22.264 | 0.0 | 91.65 Neigh | 0.47245 | 0.47245 | 0.47245 | 0.0 | 1.94 Comm | 0.42815 | 0.42815 | 0.42815 | 0.0 | 1.76 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0015781 | 0.0015781 | 0.0015781 | 0.0 | 0.01 Other | | 1.125 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74374 ave 74374 max 74374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74374 Ave neighs/atom = 641.155 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 : 171340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171340 -215.27157 -215.27157 -6.9023199 88.968267 -73.224612 -36.450614 -215.27157 0 171400 -215.27178 -215.27178 -0.45910796 -0.19674945 -0.50681913 -0.67375531 -215.27178 0 171500 -215.27178 -215.27178 0.029518838 0.22654058 0.0094071128 -0.14739117 -215.27178 0 171600 -215.27178 -215.27178 -0.11973916 -0.16830514 -0.19146197 0.00054963699 -215.27178 0 171700 -215.27178 -215.27178 -0.013972952 -0.022500319 -0.0019499256 -0.01746861 -215.27178 0 171800 -215.27179 -215.27179 0.028323325 0.027806795 0.02086432 0.036298861 -215.27179 0 171869 -215.27179 -215.27179 -4.4903134e-06 -2.8617177e-05 6.6052735e-06 8.5409635e-06 -215.27179 0 Loop time of 21.7647 on 1 procs for 529 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.271566956 -215.271785001 -215.271785001 Force two-norm initial, final = 0.376879 3.02818e-07 Force max component initial, final = 0.276826 8.90032e-08 Final line search alpha, max atom move = 1 8.90032e-08 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.153 | 20.153 | 20.153 | 0.0 | 92.60 Neigh | 0.33395 | 0.33395 | 0.33395 | 0.0 | 1.53 Comm | 0.35541 | 0.35541 | 0.35541 | 0.0 | 1.63 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0013678 | 0.0013678 | 0.0013678 | 0.0 | 0.01 Other | | 0.9206 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 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 : 171869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171869 -215.27594 -215.27594 -1.5417875 80.182292 -75.194389 -9.6132651 -215.27594 0 171900 -215.27604 -215.27604 -0.075399466 -0.020258737 -0.042564567 -0.16337509 -215.27604 0 172000 -215.27605 -215.27605 0.22325581 0.4275225 -0.066344768 0.30858971 -215.27605 0 172100 -215.27605 -215.27605 0.00054666203 -0.039760191 -0.075423686 0.11682386 -215.27605 0 172200 -215.27605 -215.27605 -0.059043733 -0.16056946 -0.028696264 0.01213453 -215.27605 0 172300 -215.27605 -215.27605 -3.8259263e-05 -0.0024835112 0.0020010584 0.00036767508 -215.27605 0 172400 -215.27605 -215.27605 -1.2530357e-05 -2.1516014e-05 -3.1325678e-06 -1.294249e-05 -215.27605 0 172424 -215.27605 -215.27605 2.1835339e-07 1.68918e-07 1.3120912e-06 -8.25949e-07 -215.27605 0 Loop time of 22.5458 on 1 procs for 555 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.275944386 -215.276045499 -215.276045499 Force two-norm initial, final = 0.343438 6.81456e-09 Force max component initial, final = 0.249478 4.08377e-09 Final line search alpha, max atom move = 1 4.08377e-09 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.048 | 21.048 | 21.048 | 0.0 | 93.36 Neigh | 0.13853 | 0.13853 | 0.13853 | 0.0 | 0.61 Comm | 0.46148 | 0.46148 | 0.46148 | 0.0 | 2.05 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.00 Modify | 0.0014184 | 0.0014184 | 0.0014184 | 0.0 | 0.01 Other | | 0.8958 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 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 : 172424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172424 -215.26519 -215.26519 4.4599366 63.914009 -74.609103 24.074904 -215.26519 0 172500 -215.26531 -215.26531 0.22518654 0.26270114 1.2987009 -0.88584244 -215.26531 0 172600 -215.26532 -215.26532 0.002106628 -0.0053046777 0.044996537 -0.033371976 -215.26532 0 172700 -215.26532 -215.26532 0.021870057 0.018245651 0.037065929 0.010298592 -215.26532 0 172800 -215.26532 -215.26532 -0.0032272205 -0.021785552 0.029760073 -0.017656182 -215.26532 0 172900 -215.26532 -215.26532 4.5555698e-05 -0.0044562099 0.0032828707 0.0013100064 -215.26532 0 173000 -215.26532 -215.26532 0.00010969154 0.00047309087 -0.00011844058 -2.5575674e-05 -215.26532 0 173100 -215.26532 -215.26532 -1.2023614e-07 6.0845799e-05 7.2679456e-05 -0.00013388596 -215.26532 0 173200 -215.26532 -215.26532 -8.8693597e-07 -4.7365484e-06 2.9614179e-06 -8.8567745e-07 -215.26532 0 173300 -215.26532 -215.26532 9.2855761e-09 2.2398263e-08 8.0306067e-08 -7.4847601e-08 -215.26532 0 173400 -215.26532 -215.26532 -9.7767794e-10 5.5743489e-10 -2.2960164e-09 -1.1944523e-09 -215.26532 0 173414 -215.26532 -215.26532 -9.848152e-10 -4.8028448e-10 -3.8305476e-10 -2.0911064e-09 -215.26532 0 Loop time of 40.2225 on 1 procs for 990 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.265186991 -215.26531565 -215.26531565 Force two-norm initial, final = 0.315235 1.10505e-11 Force max component initial, final = 0.232135 6.50588e-12 Final line search alpha, max atom move = 1 6.50588e-12 Iterations, force evaluations = 990 1979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.921 | 37.921 | 37.921 | 0.0 | 94.28 Neigh | 0.21204 | 0.21204 | 0.21204 | 0.0 | 0.53 Comm | 0.47723 | 0.47723 | 0.47723 | 0.0 | 1.19 Output | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.00 Modify | 0.022979 | 0.022979 | 0.022979 | 0.0 | 0.06 Other | | 1.589 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 173414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173414 -215.23735 -215.23735 11.815741 42.767542 -70.892305 63.571985 -215.23735 0 173500 -215.23776 -215.23776 -0.39722798 0.4734003 -2.3284552 0.663371 -215.23776 0 173600 -215.23776 -215.23776 0.10061227 0.26338791 0.12015463 -0.081705729 -215.23776 0 173700 -215.23776 -215.23776 -0.046890899 -0.038643299 -0.067845854 -0.034183543 -215.23776 0 173800 -215.23776 -215.23776 -0.0055929503 -0.0050339017 -0.022060334 0.010315385 -215.23776 0 173900 -215.23776 -215.23776 -0.0026468746 -0.0024278487 -0.003109235 -0.00240354 -215.23776 0 174000 -215.23776 -215.23776 -0.00020400654 -0.00019744957 -0.00026149067 -0.00015307937 -215.23776 0 174100 -215.23776 -215.23776 -9.8928941e-06 -1.8800041e-05 -3.6800165e-06 -7.1986251e-06 -215.23776 0 174200 -215.23776 -215.23776 -7.5622362e-08 -1.3288371e-07 4.704722e-08 -1.410306e-07 -215.23776 0 174215 -215.23776 -215.23776 -8.4510789e-09 -5.2449927e-09 -1.3530527e-08 -6.5777172e-09 -215.23776 0 Loop time of 32.9352 on 1 procs for 801 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.237349845 -215.237762263 -215.237762263 Force two-norm initial, final = 0.327769 6.22388e-11 Force max component initial, final = 0.220577 4.21146e-11 Final line search alpha, max atom move = 1 4.21146e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.304 | 30.304 | 30.304 | 0.0 | 92.01 Neigh | 0.50034 | 0.50034 | 0.50034 | 0.0 | 1.52 Comm | 0.82738 | 0.82738 | 0.82738 | 0.0 | 2.51 Output | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.00 Modify | 0.0021291 | 0.0021291 | 0.0021291 | 0.0 | 0.01 Other | | 1.3 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 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 : 174215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174215 -215.19238 -215.19238 19.049897 18.313867 -64.994917 103.83074 -215.19238 0 174300 -215.19334 -215.19334 2.9811466 1.6086789 4.0030873 3.3316734 -215.19334 0 174400 -215.19335 -215.19335 -0.018350838 0.31094668 1.0759799 -1.4419791 -215.19335 0 174500 -215.19335 -215.19335 0.0040081807 -0.10777042 0.16827526 -0.048480296 -215.19335 0 174600 -215.19335 -215.19335 -0.23838828 0.17169255 -0.27384058 -0.61301682 -215.19335 0 174700 -215.19335 -215.19335 0.0067483313 0.029371165 0.022768042 -0.031894213 -215.19335 0 174800 -215.19335 -215.19335 7.0522719e-05 -0.00012877879 0.00048219466 -0.00014184771 -215.19335 0 174900 -215.19335 -215.19335 9.8229563e-05 -0.00018444314 -6.8831794e-05 0.00054796362 -215.19335 0 174904 -215.19335 -215.19335 0.00027179663 -0.00022693806 -4.4235549e-05 0.0010865635 -215.19335 0 Loop time of 28.8867 on 1 procs for 689 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.19238104 -215.193354725 -215.193354725 Force two-norm initial, final = 0.391927 3.5187e-06 Force max component initial, final = 0.323085 3.38041e-06 Final line search alpha, max atom move = 1 3.38041e-06 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.264 | 26.264 | 26.264 | 0.0 | 90.92 Neigh | 0.90398 | 0.90398 | 0.90398 | 0.0 | 3.13 Comm | 0.50989 | 0.50989 | 0.50989 | 0.0 | 1.77 Output | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.00 Modify | 0.0017884 | 0.0017884 | 0.0017884 | 0.0 | 0.01 Other | | 1.207 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174904 -215.13218 -215.13218 26.137699 -6.2329547 -57.111373 141.75743 -215.13218 0 175000 -215.13388 -215.13388 -0.18606374 3.7430617 -3.1779199 -1.123333 -215.13388 0 175100 -215.1339 -215.1339 0.32344772 0.65630725 0.14625914 0.16777676 -215.1339 0 175200 -215.1339 -215.1339 0.21472177 -0.34920814 0.46368015 0.52969331 -215.1339 0 175300 -215.1339 -215.1339 0.040111452 0.082654937 0.045123069 -0.00744365 -215.1339 0 175400 -215.1339 -215.1339 -0.00020934977 -0.0018094795 0.0036349208 -0.0024534907 -215.1339 0 175500 -215.1339 -215.1339 -1.3959122e-05 -4.0739555e-05 4.2087461e-05 -4.3225271e-05 -215.1339 0 175595 -215.1339 -215.1339 -8.8088898e-08 -4.0392494e-07 -2.9916347e-06 3.1312929e-06 -215.1339 0 Loop time of 28.7491 on 1 procs for 691 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.132180905 -215.133898768 -215.133898768 Force two-norm initial, final = 0.485633 1.35665e-08 Force max component initial, final = 0.441152 9.74242e-09 Final line search alpha, max atom move = 1 9.74242e-09 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.42 | 26.42 | 26.42 | 0.0 | 91.90 Neigh | 0.61047 | 0.61047 | 0.61047 | 0.0 | 2.12 Comm | 0.45114 | 0.45114 | 0.45114 | 0.0 | 1.57 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.00 Modify | 0.0018027 | 0.0018027 | 0.0018027 | 0.0 | 0.01 Other | | 1.265 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175595 -215.06019 -215.06019 32.032024 -29.505651 -48.477222 174.07894 -215.06019 0 175600 -215.06177 -215.06177 -13.493227 -27.690916 -3.4736041 -9.3151618 -215.06177 0 175700 -215.06263 -215.06263 2.4466676 4.1795268 -0.047512875 3.2079887 -215.06263 0 175800 -215.06265 -215.06265 0.11287005 -0.1950301 0.18878266 0.34485759 -215.06265 0 175900 -215.06266 -215.06266 0.19933265 -0.0064765058 0.62477638 -0.020301915 -215.06266 0 176000 -215.06266 -215.06266 0.00099928484 0.020727638 0.022944626 -0.040674409 -215.06266 0 176100 -215.06266 -215.06266 0.0076403585 -0.071538794 0.0075244584 0.086935411 -215.06266 0 176200 -215.06266 -215.06266 0.0016645846 0.0017298932 0.0017281969 0.0015356635 -215.06266 0 176300 -215.06266 -215.06266 -2.3241729e-06 -4.3870624e-05 4.9067248e-05 -1.2169143e-05 -215.06266 0 176400 -215.06266 -215.06266 -1.0074603e-06 -7.3333459e-06 2.3425242e-06 1.9684407e-06 -215.06266 0 176473 -215.06266 -215.06266 -6.3646991e-09 1.18766e-08 -3.3256997e-08 2.2862996e-09 -215.06266 0 Loop time of 36.7431 on 1 procs for 878 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.060186808 -215.062655901 -215.062655901 Force two-norm initial, final = 0.581672 1.84428e-10 Force max component initial, final = 0.541826 1.03546e-10 Final line search alpha, max atom move = 1 1.03546e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.641 | 33.641 | 33.641 | 0.0 | 91.56 Neigh | 1.2017 | 1.2017 | 1.2017 | 0.0 | 3.27 Comm | 0.70959 | 0.70959 | 0.70959 | 0.0 | 1.93 Output | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.00 Modify | 0.043106 | 0.043106 | 0.043106 | 0.0 | 0.12 Other | | 1.147 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176473 -214.98068 -214.98068 35.582582 -49.096105 -40.233662 196.07751 -214.98068 0 176500 -214.98334 -214.98334 -1.8495311 2.8065849 -2.6918568 -5.6633214 -214.98334 0 176600 -214.98368 -214.98368 -3.8616067 -9.966471 -6.5098516 4.8915024 -214.98368 0 176700 -214.98371 -214.98371 0.71227156 -0.081213325 1.1095856 1.1084424 -214.98371 0 176800 -214.98371 -214.98371 0.14739347 0.40508157 -0.098219238 0.13531808 -214.98371 0 176900 -214.98371 -214.98371 -0.24259089 -0.10429093 -0.52022889 -0.10325284 -214.98371 0 177000 -214.98371 -214.98371 0.0017319284 0.0056771571 -0.0031191338 0.0026377618 -214.98371 0 177100 -214.98371 -214.98371 0.0020217078 0.00053374397 -0.0025862288 0.0081176082 -214.98371 0 177200 -214.98371 -214.98371 5.4295584e-06 5.4617079e-06 5.4468716e-06 5.3800957e-06 -214.98371 0 177300 -214.98371 -214.98371 -2.8466927e-06 -8.4299324e-06 1.1127074e-05 -1.123722e-05 -214.98371 0 177368 -214.98371 -214.98371 1.453561e-05 1.2555341e-05 1.7257528e-05 1.379396e-05 -214.98371 0 Loop time of 37.642 on 1 procs for 895 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.98067835 -214.983711281 -214.983711281 Force two-norm initial, final = 0.654687 8.2217e-08 Force max component initial, final = 0.610425 5.37412e-08 Final line search alpha, max atom move = 1 5.37412e-08 Iterations, force evaluations = 895 1789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.359 | 34.359 | 34.359 | 0.0 | 91.28 Neigh | 1.4217 | 1.4217 | 1.4217 | 0.0 | 3.78 Comm | 0.55547 | 0.55547 | 0.55547 | 0.0 | 1.48 Output | 0.02082 | 0.02082 | 0.02082 | 0.0 | 0.06 Modify | 0.022827 | 0.022827 | 0.022827 | 0.0 | 0.06 Other | | 1.262 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 122 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177368 -214.89805 -214.89805 37.691456 -63.13696 -32.27496 208.48629 -214.89805 0 177400 -214.90113 -214.90113 -11.861 4.7676282 -28.771325 -11.579303 -214.90113 0 177500 -214.90136 -214.90136 0.0048287477 -0.81879709 0.91534811 -0.08206478 -214.90136 0 177600 -214.90136 -214.90136 -0.086266928 0.44751188 -0.24295087 -0.4633618 -214.90136 0 177700 -214.90136 -214.90136 0.25345447 0.10721537 0.34297943 0.31016861 -214.90136 0 177800 -214.90136 -214.90136 0.00048254399 -0.0016178446 -0.0037983425 0.0068638191 -214.90136 0 177900 -214.90136 -214.90136 1.9810027e-06 1.064524e-05 1.1607548e-05 -1.6309779e-05 -214.90136 0 177952 -214.90136 -214.90136 6.9859461e-06 -9.78225e-06 4.8810405e-06 2.5859048e-05 -214.90136 0 Loop time of 24.5781 on 1 procs for 584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.898053312 -214.901358401 -214.901358401 Force two-norm initial, final = 0.699245 9.12126e-08 Force max component initial, final = 0.649212 8.05024e-08 Final line search alpha, max atom move = 1 8.05024e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.274 | 22.274 | 22.274 | 0.0 | 90.62 Neigh | 0.98109 | 0.98109 | 0.98109 | 0.0 | 3.99 Comm | 0.3761 | 0.3761 | 0.3761 | 0.0 | 1.53 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0015757 | 0.0015757 | 0.0015757 | 0.0 | 0.01 Other | | 0.9453 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75046 ave 75046 max 75046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75046 Ave neighs/atom = 646.948 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177952 -214.81634 -214.81634 37.43175 -71.962665 -25.524693 209.78261 -214.81634 0 178000 -214.81932 -214.81932 8.0549474 21.846972 -1.2751744 3.5930443 -214.81932 0 178100 -214.81959 -214.81959 -0.2851288 -0.10874364 -0.7861428 0.039500057 -214.81959 0 178200 -214.81959 -214.81959 -0.093777283 0.0011465518 0.016087859 -0.29856626 -214.81959 0 178300 -214.81959 -214.81959 -0.062967405 -0.094170568 0.14791098 -0.24264263 -214.81959 0 178400 -214.81959 -214.81959 0.064595615 0.066221754 0.065495291 0.062069802 -214.81959 0 178500 -214.81959 -214.81959 -0.0013037221 -0.0016094076 -0.0006749939 -0.0016267647 -214.81959 0 178600 -214.81959 -214.81959 0.0018279524 -0.00038578271 0.001911126 0.0039585137 -214.81959 0 178624 -214.81959 -214.81959 -1.3131906e-05 -0.00014245436 -3.2067481e-05 0.00013512612 -214.81959 0 Loop time of 28.0874 on 1 procs for 672 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.816343149 -214.819592638 -214.819592638 Force two-norm initial, final = 0.708635 1.03778e-06 Force max component initial, final = 0.65342 4.43951e-07 Final line search alpha, max atom move = 1 4.43951e-07 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.588 | 25.588 | 25.588 | 0.0 | 91.10 Neigh | 0.91208 | 0.91208 | 0.91208 | 0.0 | 3.25 Comm | 0.59074 | 0.59074 | 0.59074 | 0.0 | 2.10 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.00 Modify | 0.001816 | 0.001816 | 0.001816 | 0.0 | 0.01 Other | | 0.9947 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75026 ave 75026 max 75026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75026 Ave neighs/atom = 646.776 Neighbor list builds = 82 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178624 -214.73893 -214.73893 35.815495 -75.174872 -19.608226 202.22958 -214.73893 0 178700 -214.74178 -214.74178 2.1589786 8.1134977 -0.15388862 -1.4826734 -214.74178 0 178800 -214.74186 -214.74186 0.056215599 -1.039732 0.56583951 0.64253928 -214.74186 0 178900 -214.74186 -214.74186 0.17792717 0.14667996 0.47569957 -0.088598018 -214.74186 0 179000 -214.74186 -214.74186 0.034789655 0.021858251 0.052953533 0.029557181 -214.74186 0 179100 -214.74186 -214.74186 0.023894776 0.10610019 -0.074448999 0.04003314 -214.74186 0 179200 -214.74186 -214.74186 0.011203139 -0.013731328 0.05909023 -0.011749485 -214.74186 0 179300 -214.74186 -214.74186 -0.033063725 -0.049887073 -0.027762302 -0.021541798 -214.74186 0 179355 -214.74186 -214.74186 -0.0029922558 -0.0047375361 -0.0028124656 -0.0014267658 -214.74186 0 Loop time of 30.4078 on 1 procs for 731 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.738926686 -214.741860666 -214.741860666 Force two-norm initial, final = 0.687414 3.56135e-05 Force max component initial, final = 0.630065 1.47681e-05 Final line search alpha, max atom move = 1 1.47681e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.029 | 28.029 | 28.029 | 0.0 | 92.18 Neigh | 0.92821 | 0.92821 | 0.92821 | 0.0 | 3.05 Comm | 0.36013 | 0.36013 | 0.36013 | 0.0 | 1.18 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.022281 | 0.022281 | 0.022281 | 0.0 | 0.07 Other | | 1.068 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74930 ave 74930 max 74930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74930 Ave neighs/atom = 645.948 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179355 -214.66851 -214.66851 32.742141 -72.887705 -14.681206 185.79533 -214.66851 0 179400 -214.67079 -214.67079 -9.5953352 -1.7987353 -12.134712 -14.852558 -214.67079 0 179500 -214.67095 -214.67095 -0.033627598 1.0972604 -1.3569506 0.15880732 -214.67095 0 179600 -214.67095 -214.67095 -0.53158838 -0.9301525 -0.58764394 -0.076968703 -214.67095 0 179700 -214.67095 -214.67095 -0.13695156 -0.22793907 0.089622852 -0.27253847 -214.67095 0 179800 -214.67095 -214.67095 0.049645129 0.16229978 -0.12949429 0.11612989 -214.67095 0 179900 -214.67095 -214.67095 0.013300958 -0.046669067 0.010475178 0.076096761 -214.67095 0 180000 -214.67095 -214.67095 0.012477215 0.0193587 0.026325182 -0.008252236 -214.67095 0 180100 -214.67095 -214.67095 -0.026784419 -0.0041852516 -0.049055753 -0.027112252 -214.67095 0 180200 -214.67095 -214.67095 1.2483776e-06 2.1573955e-05 -7.0967632e-05 5.313881e-05 -214.67095 0 180300 -214.67095 -214.67095 4.1865482e-07 4.4263279e-07 4.3519899e-07 3.7813267e-07 -214.67095 0 180400 -214.67095 -214.67095 1.7770841e-08 1.2295198e-08 1.8667235e-08 2.2350089e-08 -214.67095 0 180458 -214.67095 -214.67095 2.7781021e-08 2.8261057e-08 3.5789357e-08 1.9292648e-08 -214.67095 0 Loop time of 45.3074 on 1 procs for 1103 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.668514664 -214.670950836 -214.670950836 Force two-norm initial, final = 0.634911 1.54559e-10 Force max component initial, final = 0.579016 1.11555e-10 Final line search alpha, max atom move = 1 1.11555e-10 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.719 | 41.719 | 41.719 | 0.0 | 92.08 Neigh | 0.99782 | 0.99782 | 0.99782 | 0.0 | 2.20 Comm | 0.93452 | 0.93452 | 0.93452 | 0.0 | 2.06 Output | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.00 Modify | 0.023246 | 0.023246 | 0.023246 | 0.0 | 0.05 Other | | 1.632 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180458 -214.60718 -214.60718 28.826832 -66.563456 -10.613686 163.65764 -214.60718 0 180500 -214.60893 -214.60893 0.72505429 0.97798744 -1.8498441 3.0470195 -214.60893 0 180600 -214.60904 -214.60904 -0.16968046 -0.36581793 -0.020467508 -0.12275595 -214.60904 0 180700 -214.60904 -214.60904 -0.098451439 -0.12387227 -0.0019546455 -0.1695274 -214.60904 0 180800 -214.60904 -214.60904 -0.02114253 -0.011369029 -0.077945584 0.025887021 -214.60904 0 180900 -214.60904 -214.60904 -0.0015430724 -0.0021157079 -0.0029804237 0.00046691425 -214.60904 0 181000 -214.60904 -214.60904 -2.346602e-05 7.8094374e-05 -9.3323179e-06 -0.00013916012 -214.60904 0 181100 -214.60904 -214.60904 -7.5342144e-05 -8.8353207e-05 4.0733052e-06 -0.00014174653 -214.60904 0 181200 -214.60904 -214.60904 -2.1831488e-07 -7.3211533e-07 -9.255636e-07 1.0027343e-06 -214.60904 0 181300 -214.60904 -214.60904 -4.3851188e-09 -1.4330242e-08 -6.9756961e-09 8.1505814e-09 -214.60904 0 181400 -214.60904 -214.60904 -2.2992324e-10 -3.3689182e-10 4.2157505e-10 -7.7445294e-10 -214.60904 0 181422 -214.60904 -214.60904 4.6032276e-11 4.2304328e-10 -5.0156921e-10 2.1662276e-10 -214.60904 0 Loop time of 39.581 on 1 procs for 964 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.607182166 -214.609039546 -214.609039546 Force two-norm initial, final = 0.561436 2.80666e-12 Force max component initial, final = 0.510153 1.56374e-12 Final line search alpha, max atom move = 1 1.56374e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.333 | 36.333 | 36.333 | 0.0 | 91.80 Neigh | 0.71138 | 0.71138 | 0.71138 | 0.0 | 1.80 Comm | 0.77499 | 0.77499 | 0.77499 | 0.0 | 1.96 Output | 0.020979 | 0.020979 | 0.020979 | 0.0 | 0.05 Modify | 0.0025511 | 0.0025511 | 0.0025511 | 0.0 | 0.01 Other | | 1.738 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181422 -214.55648 -214.55648 24.168347 -56.871019 -7.3631065 136.73917 -214.55648 0 181500 -214.55772 -214.55772 -3.5293002 -5.2697992 -0.94497426 -4.3731272 -214.55772 0 181600 -214.55776 -214.55776 0.060248673 0.28365192 -0.13611872 0.033212829 -214.55776 0 181700 -214.55776 -214.55776 0.041571038 0.40626195 0.26956198 -0.55111082 -214.55776 0 181800 -214.55776 -214.55776 -0.008519204 -0.072822873 -0.043147808 0.090413069 -214.55776 0 181900 -214.55776 -214.55776 -5.1115194e-05 -0.00033024497 -0.00082729919 0.0010041986 -214.55776 0 182000 -214.55776 -214.55776 -0.0024054093 0.0007060434 -0.0029907714 -0.0049315 -214.55776 0 182100 -214.55776 -214.55776 -5.1252486e-05 -0.00010577363 -4.1601957e-05 -6.3818755e-06 -214.55776 0 182123 -214.55776 -214.55776 -1.640415e-05 -3.2428382e-05 -1.946363e-05 2.6795613e-06 -214.55776 0 Loop time of 29.0435 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.55648289 -214.557757818 -214.557757818 Force two-norm initial, final = 0.470259 1.27227e-07 Force max component initial, final = 0.42634 1.01145e-07 Final line search alpha, max atom move = 1 1.01145e-07 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.642 | 26.642 | 26.642 | 0.0 | 91.73 Neigh | 0.82591 | 0.82591 | 0.82591 | 0.0 | 2.84 Comm | 0.45276 | 0.45276 | 0.45276 | 0.0 | 1.56 Output | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.00 Modify | 0.022275 | 0.022275 | 0.022275 | 0.0 | 0.08 Other | | 1.1 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74718 ave 74718 max 74718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74718 Ave neighs/atom = 644.121 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 : 182123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182123 -214.51749 -214.51749 18.567948 -44.896707 -5.129117 105.72967 -214.51749 0 182200 -214.51823 -214.51823 1.9974455 3.152346 0.33137474 2.5086158 -214.51823 0 182300 -214.51825 -214.51825 -0.057464022 -0.081425 -0.050191216 -0.040775851 -214.51825 0 182400 -214.51825 -214.51825 -0.074960279 -0.11129305 -0.1566773 0.04308952 -214.51825 0 182500 -214.51825 -214.51825 0.002353812 0.0073624232 -0.0039737943 0.0036728073 -214.51825 0 182600 -214.51825 -214.51825 -0.014903861 -0.030695617 0.010178514 -0.02419448 -214.51825 0 182700 -214.51825 -214.51825 0.0044812937 0.0041271725 0.0018131608 0.007503548 -214.51825 0 182800 -214.51825 -214.51825 0.0011261112 0.0037381289 -0.00018271909 -0.00017707631 -214.51825 0 182900 -214.51825 -214.51825 -0.0001056325 -0.00076949405 0.00047862107 -2.6024525e-05 -214.51825 0 183000 -214.51825 -214.51825 2.246699e-08 1.5095085e-07 1.4221052e-07 -2.257604e-07 -214.51825 0 183100 -214.51825 -214.51825 1.3371054e-09 5.7312982e-09 -4.6410595e-09 2.9210777e-09 -214.51825 0 183200 -214.51825 -214.51825 8.2247451e-10 1.1758631e-10 7.9895423e-10 1.550883e-09 -214.51825 0 183268 -214.51825 -214.51825 -1.5189032e-09 -2.7665187e-09 2.8837188e-10 -2.0785629e-09 -214.51825 0 Loop time of 46.2395 on 1 procs for 1145 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.517492229 -214.51825 -214.51825 Force two-norm initial, final = 0.364638 1.11688e-11 Force max component initial, final = 0.329718 8.62983e-12 Final line search alpha, max atom move = 1 8.62983e-12 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.935 | 42.935 | 42.935 | 0.0 | 92.85 Neigh | 0.77327 | 0.77327 | 0.77327 | 0.0 | 1.67 Comm | 0.92155 | 0.92155 | 0.92155 | 0.0 | 1.99 Output | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.00 Modify | 0.0030081 | 0.0030081 | 0.0030081 | 0.0 | 0.01 Other | | 1.606 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74674 ave 74674 max 74674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74674 Ave neighs/atom = 643.741 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183268 -214.49095 -214.49095 12.109709 -31.445812 -3.4689324 71.243871 -214.49095 0 183300 -214.49128 -214.49128 -0.82395717 0.13859055 -1.6804625 -0.92999961 -214.49128 0 183400 -214.4913 -214.4913 0.014352554 -0.43459408 -1.3562813 1.833933 -214.4913 0 183500 -214.4913 -214.4913 -0.24546383 0.11332319 -0.51953349 -0.33018117 -214.4913 0 183600 -214.4913 -214.4913 -0.41378831 -0.15423345 -0.24375107 -0.84338041 -214.4913 0 183700 -214.4913 -214.4913 0.10571582 0.16803439 0.062184186 0.086928889 -214.4913 0 183800 -214.4913 -214.4913 0.0020909729 0.00019138171 0.0044548124 0.0016267247 -214.4913 0 183900 -214.4913 -214.4913 -3.8393451e-06 -3.5243293e-06 -2.9727677e-07 -7.6964293e-06 -214.4913 0 184000 -214.4913 -214.4913 1.5917303e-08 1.2098413e-07 -1.5721261e-07 8.3980387e-08 -214.4913 0 184100 -214.4913 -214.4913 -2.1579374e-08 6.926601e-09 -4.8128734e-08 -2.3535989e-08 -214.4913 0 184136 -214.4913 -214.4913 8.4736728e-10 1.1313264e-09 6.3227015e-10 7.7850528e-10 -214.4913 0 Loop time of 35.2378 on 1 procs for 868 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.490948729 -214.491300923 -214.491300923 Force two-norm initial, final = 0.247297 9.31041e-12 Force max component initial, final = 0.222208 3.52925e-12 Final line search alpha, max atom move = 1 3.52925e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.815 | 32.815 | 32.815 | 0.0 | 93.12 Neigh | 0.3735 | 0.3735 | 0.3735 | 0.0 | 1.06 Comm | 0.50344 | 0.50344 | 0.50344 | 0.0 | 1.43 Output | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.00 Modify | 0.0022972 | 0.0022972 | 0.0022972 | 0.0 | 0.01 Other | | 1.543 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74650 ave 74650 max 74650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74650 Ave neighs/atom = 643.534 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184136 -214.47731 -214.47731 6.8436666 -15.787484 -1.3909468 37.709431 -214.47731 0 184200 -214.47741 -214.47741 0.1328653 -0.044153962 -0.23212584 0.6748757 -214.47741 0 184300 -214.47741 -214.47741 0.010928256 0.018522424 -0.18582808 0.20009042 -214.47741 0 184400 -214.47741 -214.47741 0.0016185176 0.009007454 -0.013044097 0.008892196 -214.47741 0 184500 -214.47741 -214.47741 0.00067623843 0.00062427439 0.00072940705 0.00067503384 -214.47741 0 184574 -214.47741 -214.47741 -9.5429369e-06 -3.0346231e-05 1.5630272e-05 -1.3912851e-05 -214.47741 0 Loop time of 17.7682 on 1 procs for 438 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.477306861 -214.477406677 -214.477406677 Force two-norm initial, final = 0.129802 1.2857e-07 Force max component initial, final = 0.117627 9.46682e-08 Final line search alpha, max atom move = 1 9.46682e-08 Iterations, force evaluations = 438 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.696 | 16.696 | 16.696 | 0.0 | 93.97 Neigh | 0.19901 | 0.19901 | 0.19901 | 0.0 | 1.12 Comm | 0.20125 | 0.20125 | 0.20125 | 0.0 | 1.13 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.0011694 | 0.0011694 | 0.0011694 | 0.0 | 0.01 Other | | 0.6704 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74598 ave 74598 max 74598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74598 Ave neighs/atom = 643.086 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 : 184574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184574 -214.47679 -214.47679 0.29002862 -0.79531882 0.023568744 1.641836 -214.47679 0 184600 -214.47679 -214.47679 0.061710027 0.033668393 -0.041269387 0.19273108 -214.47679 0 184700 -214.47679 -214.47679 0.037589122 0.14042096 -0.013902951 -0.013750643 -214.47679 0 184800 -214.47679 -214.47679 -0.10197016 -0.13548297 -0.078433156 -0.091994344 -214.47679 0 184900 -214.47679 -214.47679 0.038228759 -0.045764745 0.18867337 -0.02822235 -214.47679 0 185000 -214.47679 -214.47679 -0.0049232034 0.0088116316 -0.025394067 0.0018128251 -214.47679 0 185100 -214.47679 -214.47679 0.00011452665 3.7192577e-05 0.00021417571 9.2211648e-05 -214.47679 0 185125 -214.47679 -214.47679 -9.9134477e-06 6.6421688e-07 -9.3650621e-06 -2.1039498e-05 -214.47679 0 Loop time of 22.2029 on 1 procs for 551 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.476787722 -214.476794565 -214.476794565 Force two-norm initial, final = 0.00845307 2.78339e-07 Force max component initial, final = 0.00512164 6.56318e-08 Final line search alpha, max atom move = 1 6.56318e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.941 | 20.941 | 20.941 | 0.0 | 94.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37429 | 0.37429 | 0.37429 | 0.0 | 1.69 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.00 Modify | 0.0014179 | 0.0014179 | 0.0014179 | 0.0 | 0.01 Other | | 0.8863 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74630 ave 74630 max 74630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74630 Ave neighs/atom = 643.362 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 : 185125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185125 -214.4894 -214.4894 -5.8790765 14.451053 1.4947456 -33.583028 -214.4894 0 185200 -214.48948 -214.48948 0.90175094 2.3227641 -0.93633285 1.3188216 -214.48948 0 185300 -214.48948 -214.48948 0.078603216 0.10404851 -0.053367853 0.18512899 -214.48948 0 185400 -214.48948 -214.48948 0.048045502 0.022967922 -0.23822883 0.35939741 -214.48948 0 185500 -214.48948 -214.48948 0.036807107 0.0091797683 0.062793332 0.03844822 -214.48948 0 185600 -214.48948 -214.48948 0.0029576077 0.0036096319 0.0025923121 0.0026708789 -214.48948 0 185700 -214.48948 -214.48948 1.1809537e-05 1.421411e-05 2.4467335e-05 -3.252835e-06 -214.48948 0 185800 -214.48948 -214.48948 7.6588617e-07 1.0591387e-06 9.2036168e-07 3.1815814e-07 -214.48948 0 185900 -214.48948 -214.48948 1.8959336e-09 1.0472607e-09 2.1976482e-08 -1.7335942e-08 -214.48948 0 185965 -214.48948 -214.48948 2.2570633e-09 1.6711376e-09 1.3444716e-08 -8.3446637e-09 -214.48948 0 Loop time of 34.3682 on 1 procs for 840 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 = -214.489395881 -214.489478988 -214.489478988 Force two-norm initial, final = 0.116172 5.45093e-11 Force max component initial, final = 0.104761 4.1939e-11 Final line search alpha, max atom move = 1 4.1939e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.933 | 31.933 | 31.933 | 0.0 | 92.91 Neigh | 0.30945 | 0.30945 | 0.30945 | 0.0 | 0.90 Comm | 0.56043 | 0.56043 | 0.56043 | 0.0 | 1.63 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.0023081 | 0.0023081 | 0.0023081 | 0.0 | 0.01 Other | | 1.563 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74614 ave 74614 max 74614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74614 Ave neighs/atom = 643.224 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 : 185965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185965 -214.51494 -214.51494 -11.885478 28.52579 3.0324591 -67.214683 -214.51494 0 186000 -214.51524 -214.51524 -0.68888119 -1.699238 0.71311299 -1.0805185 -214.51524 0 186100 -214.51525 -214.51525 -1.2813626 -2.3767641 -1.1530023 -0.31432152 -214.51525 0 186200 -214.51526 -214.51526 0.33860826 0.80338076 0.33259832 -0.12015431 -214.51526 0 186300 -214.51526 -214.51526 0.46597728 0.4667058 0.1027228 0.82850323 -214.51526 0 186400 -214.51526 -214.51526 -0.028753271 -0.012102775 -0.034050393 -0.040106644 -214.51526 0 186500 -214.51526 -214.51526 -0.0020491625 0.0039306906 -0.011427277 0.0013490987 -214.51526 0 186600 -214.51526 -214.51526 -0.00087806904 -0.00037469084 -0.0012981311 -0.00096138514 -214.51526 0 186700 -214.51526 -214.51526 -2.562425e-06 -1.9008329e-06 3.1641217e-06 -8.9505637e-06 -214.51526 0 186788 -214.51526 -214.51526 -2.1088794e-07 -2.9450186e-07 -1.5615408e-07 -1.8200788e-07 -214.51526 0 Loop time of 33.9073 on 1 procs for 823 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 = -214.514942221 -214.515260961 -214.515260961 Force two-norm initial, final = 0.231839 1.19834e-09 Force max component initial, final = 0.209664 9.18477e-10 Final line search alpha, max atom move = 1 9.18477e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.058 | 31.058 | 31.058 | 0.0 | 91.60 Neigh | 0.65777 | 0.65777 | 0.65777 | 0.0 | 1.94 Comm | 0.69753 | 0.69753 | 0.69753 | 0.0 | 2.06 Output | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.00 Modify | 0.022595 | 0.022595 | 0.022595 | 0.0 | 0.07 Other | | 1.471 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74638 ave 74638 max 74638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74638 Ave neighs/atom = 643.431 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186788 -214.55297 -214.55297 -17.463858 42.06885 5.0269191 -99.487342 -214.55297 0 186800 -214.55352 -214.55352 -2.8160738 -6.9271073 5.1323307 -6.6534449 -214.55352 0 186900 -214.55366 -214.55366 -2.3369248 0.84865839 -5.795354 -2.0640788 -214.55366 0 187000 -214.55366 -214.55366 0.51255289 1.1220799 0.78505008 -0.36947133 -214.55366 0 187100 -214.55366 -214.55366 0.20433688 -0.045698551 0.54357511 0.11513408 -214.55366 0 187200 -214.55366 -214.55366 -0.1750589 0.05612188 -0.54955293 -0.031745643 -214.55366 0 187300 -214.55366 -214.55366 -0.066473874 -0.12506102 0.03599116 -0.11035176 -214.55366 0 187400 -214.55366 -214.55366 -0.0084174323 -0.0030664671 -0.021182841 -0.0010029893 -214.55366 0 187500 -214.55366 -214.55366 0.00061879913 -0.018813871 0.01981187 0.00085839794 -214.55366 0 187600 -214.55366 -214.55366 8.5777456e-05 4.0946929e-05 4.3565758e-05 0.00017281968 -214.55366 0 187700 -214.55366 -214.55366 1.8476763e-08 8.1640724e-09 -2.8562721e-08 7.5828938e-08 -214.55366 0 187744 -214.55366 -214.55366 -7.5244567e-08 -1.6260701e-07 4.478013e-08 -1.0790682e-07 -214.55366 0 Loop time of 39.026 on 1 procs for 956 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.552965925 -214.553663425 -214.553663425 Force two-norm initial, final = 0.342935 6.37854e-10 Force max component initial, final = 0.310302 5.07034e-10 Final line search alpha, max atom move = 1 5.07034e-10 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.294 | 36.294 | 36.294 | 0.0 | 93.00 Neigh | 0.72817 | 0.72817 | 0.72817 | 0.0 | 1.87 Comm | 0.44222 | 0.44222 | 0.44222 | 0.0 | 1.13 Output | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.00 Modify | 0.018785 | 0.018785 | 0.018785 | 0.0 | 0.05 Other | | 1.542 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74686 ave 74686 max 74686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74686 Ave neighs/atom = 643.845 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 : 187744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187744 -214.60275 -214.60275 -22.742413 53.202388 7.3774572 -128.80709 -214.60275 0 187800 -214.60388 -214.60388 -3.332564 -0.80785997 -9.9186173 0.72878543 -214.60388 0 187900 -214.60392 -214.60392 -0.25899127 0.74508557 1.0060958 -2.5281552 -214.60392 0 188000 -214.60394 -214.60394 -0.96707741 -1.4473338 0.25946538 -1.7133638 -214.60394 0 188100 -214.60394 -214.60394 -0.5465728 -1.2159675 -0.32456321 -0.099187709 -214.60394 0 188200 -214.60394 -214.60394 -0.15313014 -0.3182352 -0.020558638 -0.12059659 -214.60394 0 188300 -214.60394 -214.60394 -0.12111615 -0.0060569442 -0.14079785 -0.21649367 -214.60394 0 188400 -214.60394 -214.60394 0.11298382 0.1242316 0.065376502 0.14934335 -214.60394 0 188500 -214.60394 -214.60394 -0.0053009117 -0.028231629 0.00076191547 0.011566979 -214.60394 0 188600 -214.60394 -214.60394 2.2690031e-06 -9.5115339e-05 1.2625909e-05 8.929644e-05 -214.60394 0 188700 -214.60394 -214.60394 4.7107116e-07 2.8222295e-07 6.8951069e-07 4.4147984e-07 -214.60394 0 188800 -214.60394 -214.60394 -4.1504125e-10 -3.0707184e-09 1.1710228e-09 6.5457184e-10 -214.60394 0 188865 -214.60394 -214.60394 -7.0737259e-09 -1.2030103e-08 -3.3546162e-09 -5.8364583e-09 -214.60394 0 Loop time of 46.6327 on 1 procs for 1121 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.602753632 -214.603940198 -214.603940198 Force two-norm initial, final = 0.442596 4.68446e-11 Force max component initial, final = 0.401691 3.75031e-11 Final line search alpha, max atom move = 1 3.75031e-11 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.675 | 42.675 | 42.675 | 0.0 | 91.51 Neigh | 1.4002 | 1.4002 | 1.4002 | 0.0 | 3.00 Comm | 0.74264 | 0.74264 | 0.74264 | 0.0 | 1.59 Output | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.00 Modify | 0.0029807 | 0.0029807 | 0.0029807 | 0.0 | 0.01 Other | | 1.811 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 125 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188865 -214.66324 -214.66324 -26.81066 62.260182 10.653675 -153.34584 -214.66324 0 188900 -214.6648 -214.6648 -14.908828 -21.365012 -18.453821 -4.9076512 -214.6648 0 189000 -214.66495 -214.66495 1.1477747 2.1691938 3.7188737 -2.4447435 -214.66495 0 189100 -214.66497 -214.66497 0.10200017 -0.7380729 0.25511337 0.78896003 -214.66497 0 189200 -214.66497 -214.66497 -0.037083476 -0.16892869 0.65614777 -0.5984695 -214.66497 0 189300 -214.66497 -214.66497 0.1235965 0.048484107 0.20553021 0.11677519 -214.66497 0 189400 -214.66497 -214.66497 0.019662458 0.017794714 0.047138294 -0.0059456329 -214.66497 0 189500 -214.66497 -214.66497 0.014241243 0.0072551558 0.033559098 0.0019094754 -214.66497 0 189600 -214.66497 -214.66497 -0.001527498 -0.0038015901 -0.0023952706 0.0016143668 -214.66497 0 189700 -214.66497 -214.66497 0.00015165523 0.00033614579 0.00030025187 -0.00018143197 -214.66497 0 189800 -214.66497 -214.66497 -4.0393656e-07 -6.7699669e-08 -7.6839358e-07 -3.7571643e-07 -214.66497 0 189900 -214.66497 -214.66497 1.3475732e-09 8.2756857e-09 -2.0446287e-09 -2.1883374e-09 -214.66497 0 189972 -214.66497 -214.66497 5.6247076e-09 8.5362159e-09 4.4331939e-09 3.9047131e-09 -214.66497 0 Loop time of 46.184 on 1 procs for 1107 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.663243256 -214.664973465 -214.664973465 Force two-norm initial, final = 0.526079 3.62838e-11 Force max component initial, final = 0.478126 2.66042e-11 Final line search alpha, max atom move = 1 2.66042e-11 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.786 | 41.786 | 41.786 | 0.0 | 90.48 Neigh | 1.5718 | 1.5718 | 1.5718 | 0.0 | 3.40 Comm | 0.80354 | 0.80354 | 0.80354 | 0.0 | 1.74 Output | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.00 Modify | 0.0029402 | 0.0029402 | 0.0029402 | 0.0 | 0.01 Other | | 2.019 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74798 ave 74798 max 74798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74798 Ave neighs/atom = 644.81 Neighbor list builds = 136 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189972 -214.7329 -214.7329 -30.967574 68.306034 13.588666 -174.79742 -214.7329 0 190000 -214.73487 -214.73487 5.8380728 7.4995486 7.499671 2.5149989 -214.73487 0 190100 -214.73517 -214.73517 3.6369524 3.7537536 7.3916513 -0.23454781 -214.73517 0 190200 -214.73518 -214.73518 -0.48396463 -0.8111216 -0.44471941 -0.19605288 -214.73518 0 190300 -214.73518 -214.73518 0.34381564 0.29847843 -0.097738986 0.83070747 -214.73518 0 190400 -214.73518 -214.73518 0.029101197 0.03472991 0.10256575 -0.049992066 -214.73518 0 190500 -214.73518 -214.73518 0.047377425 0.06603452 0.0026273582 0.073470398 -214.73518 0 190600 -214.73518 -214.73518 0.01580439 0.0011058069 -0.0012093832 0.047516746 -214.73518 0 190700 -214.73518 -214.73518 0.0022617339 0.0020327195 0.0022759841 0.0024764981 -214.73518 0 190800 -214.73518 -214.73518 -8.4955146e-05 0.00011836366 -1.435281e-05 -0.00035887628 -214.73518 0 190900 -214.73518 -214.73518 -1.6856047e-07 -1.2765625e-06 6.7673694e-07 9.4144173e-08 -214.73518 0 191000 -214.73518 -214.73518 5.4642124e-09 9.0670992e-10 4.1212235e-09 1.1364704e-08 -214.73518 0 191081 -214.73518 -214.73518 -1.2984926e-10 -1.6947019e-10 -7.5720675e-10 5.3712917e-10 -214.73518 0 Loop time of 45.7956 on 1 procs for 1109 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.732899129 -214.735183401 -214.735183401 Force two-norm initial, final = 0.596849 5.81512e-12 Force max component initial, final = 0.54489 2.35998e-12 Final line search alpha, max atom move = 1 2.35998e-12 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.307 | 42.307 | 42.307 | 0.0 | 92.38 Neigh | 1.1878 | 1.1878 | 1.1878 | 0.0 | 2.59 Comm | 0.71019 | 0.71019 | 0.71019 | 0.0 | 1.55 Output | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.00 Modify | 0.0029755 | 0.0029755 | 0.0029755 | 0.0 | 0.01 Other | | 1.587 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191081 -214.80968 -214.80968 -33.598885 70.13914 18.03011 -188.9659 -214.80968 0 191100 -214.812 -214.812 2.0539977 1.3337105 3.5474752 1.2808074 -214.812 0 191200 -214.81242 -214.81242 0.7760867 0.48035536 0.29172074 1.556184 -214.81242 0 191300 -214.81244 -214.81244 -0.30043277 -0.27027834 -0.21071314 -0.42030683 -214.81244 0 191400 -214.81244 -214.81244 0.023812681 0.052484781 0.0065576061 0.012395656 -214.81244 0 191500 -214.81244 -214.81244 -0.023041273 0.0045294648 -0.042010761 -0.031642523 -214.81244 0 191600 -214.81244 -214.81244 -0.0079989322 -0.0045390847 -0.012098726 -0.0073589855 -214.81244 0 191700 -214.81244 -214.81244 -0.0002097707 -0.00052186971 0.00061560094 -0.00072304332 -214.81244 0 191800 -214.81244 -214.81244 -1.3393285e-07 3.7032953e-07 -7.4424213e-07 -2.7885953e-08 -214.81244 0 191856 -214.81244 -214.81244 1.3300412e-06 5.8608569e-06 -1.9116834e-06 4.0950033e-08 -214.81244 0 Loop time of 32.3913 on 1 procs for 775 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.809682809 -214.812438038 -214.812438038 Force two-norm initial, final = 0.642099 1.92236e-08 Force max component initial, final = 0.588911 1.82557e-08 Final line search alpha, max atom move = 1 1.82557e-08 Iterations, force evaluations = 775 1549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.426 | 29.426 | 29.426 | 0.0 | 90.84 Neigh | 1.1405 | 1.1405 | 1.1405 | 0.0 | 3.52 Comm | 0.51394 | 0.51394 | 0.51394 | 0.0 | 1.59 Output | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.00 Modify | 0.0020869 | 0.0020869 | 0.0020869 | 0.0 | 0.01 Other | | 1.309 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75006 ave 75006 max 75006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75006 Ave neighs/atom = 646.603 Neighbor list builds = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191856 -214.89094 -214.89094 -34.698668 68.198761 23.716097 -196.01086 -214.89094 0 191900 -214.89382 -214.89382 -4.6900797 -9.4002761 -7.386088 2.7161249 -214.89382 0 192000 -214.89397 -214.89397 1.7052689 0.78374213 0.38999852 3.9420659 -214.89397 0 192100 -214.894 -214.894 0.03463051 -0.040132094 0.21703935 -0.073015728 -214.894 0 192200 -214.894 -214.894 0.060562206 -0.065659993 -0.0087229747 0.25606959 -214.894 0 192300 -214.894 -214.894 -0.059344239 -0.01988412 -0.096708168 -0.06144043 -214.894 0 192400 -214.894 -214.894 0.015732853 0.071951421 -0.013487461 -0.011265402 -214.894 0 192500 -214.894 -214.894 0.024354766 0.025571745 0.026767054 0.020725499 -214.894 0 192600 -214.894 -214.894 0.0016928509 -0.011903315 -0.018619651 0.035601519 -214.894 0 192700 -214.894 -214.894 6.8886766e-06 4.0075587e-05 1.2094154e-05 -3.1503712e-05 -214.894 0 192800 -214.894 -214.894 1.2521095e-08 1.230175e-08 1.4063643e-08 1.1197892e-08 -214.894 0 192844 -214.894 -214.894 -1.114936e-07 -8.830019e-08 -1.490069e-07 -9.7173703e-08 -214.894 0 Loop time of 41.1358 on 1 procs for 988 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.890938466 -214.893999169 -214.893999169 Force two-norm initial, final = 0.662977 6.19255e-10 Force max component initial, final = 0.610704 4.64149e-10 Final line search alpha, max atom move = 1 4.64149e-10 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.662 | 37.662 | 37.662 | 0.0 | 91.56 Neigh | 1.2312 | 1.2312 | 1.2312 | 0.0 | 2.99 Comm | 0.60347 | 0.60347 | 0.60347 | 0.0 | 1.47 Output | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.00 Modify | 0.0025427 | 0.0025427 | 0.0025427 | 0.0 | 0.01 Other | | 1.636 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75086 ave 75086 max 75086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75086 Ave neighs/atom = 647.293 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192844 -214.97333 -214.97333 -35.203305 60.351729 29.714897 -195.67654 -214.97333 0 192900 -214.97616 -214.97616 -6.3640436 -1.3670113 -18.701833 0.97671315 -214.97616 0 193000 -214.97645 -214.97645 -1.5338018 0.90097561 -3.1952775 -2.3071035 -214.97645 0 193100 -214.97647 -214.97647 0.47988099 -0.12436882 0.811524 0.75248778 -214.97647 0 193200 -214.97647 -214.97647 0.1070768 -0.76815767 0.81729622 0.27209184 -214.97647 0 193300 -214.97647 -214.97647 0.060903379 0.26712616 0.081856332 -0.16627235 -214.97647 0 193400 -214.97647 -214.97647 0.00030817375 -0.0065694347 0.00040363992 0.0070903161 -214.97647 0 193500 -214.97647 -214.97647 -1.2169739e-05 -1.3864642e-06 -5.4877869e-06 -2.9634967e-05 -214.97647 0 193600 -214.97647 -214.97647 -8.6847756e-07 -1.543356e-06 -1.6630043e-06 6.0092764e-07 -214.97647 0 193700 -214.97647 -214.97647 1.3402724e-07 9.3049484e-08 1.0157709e-07 2.0745515e-07 -214.97647 0 193726 -214.97647 -214.97647 4.7389252e-08 3.9221636e-08 7.8289897e-08 2.4656222e-08 -214.97647 0 Loop time of 37.4148 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.97333456 -214.976471382 -214.976471382 Force two-norm initial, final = 0.656921 2.85296e-10 Force max component initial, final = 0.6095 2.43797e-10 Final line search alpha, max atom move = 1 2.43797e-10 Iterations, force evaluations = 882 1763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.643 | 33.643 | 33.643 | 0.0 | 89.92 Neigh | 1.8187 | 1.8187 | 1.8187 | 0.0 | 4.86 Comm | 0.70874 | 0.70874 | 0.70874 | 0.0 | 1.89 Output | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.00 Modify | 0.0023825 | 0.0023825 | 0.0023825 | 0.0 | 0.01 Other | | 1.242 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 156 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193726 -215.053 -215.053 -33.556641 47.872766 37.087942 -185.63063 -215.053 0 193800 -215.0558 -215.0558 1.1262508 2.5939767 1.8365093 -1.0517334 -215.0558 0 193900 -215.0559 -215.0559 1.8401986 3.1517794 1.5746833 0.79413317 -215.0559 0 194000 -215.05591 -215.05591 -0.90332966 0.29841233 -0.59793902 -2.4104623 -215.05591 0 194100 -215.05591 -215.05591 0.16548573 1.5050547 -0.48308157 -0.52551594 -215.05591 0 194200 -215.05591 -215.05591 -0.32622307 -0.25444683 -0.41380976 -0.31041262 -215.05591 0 194300 -215.05591 -215.05591 0.017724291 0.011978382 0.021294583 0.019899906 -215.05591 0 194400 -215.05591 -215.05591 -0.0035734258 -0.0020729616 -0.0032582487 -0.005389067 -215.05591 0 194500 -215.05591 -215.05591 1.4573474e-05 -0.00025216529 -0.00026746357 0.00056334928 -215.05591 0 194584 -215.05591 -215.05591 -5.2279716e-07 -8.2574264e-07 -4.2788582e-07 -3.1476302e-07 -215.05591 0 Loop time of 37.2804 on 1 procs for 858 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.052997024 -215.055913707 -215.055913707 Force two-norm initial, final = 0.620139 3.13595e-09 Force max component initial, final = 0.578057 2.57016e-09 Final line search alpha, max atom move = 1 2.57016e-09 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.594 | 32.594 | 32.594 | 0.0 | 87.43 Neigh | 2.596 | 2.596 | 2.596 | 0.0 | 6.96 Comm | 0.70759 | 0.70759 | 0.70759 | 0.0 | 1.90 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.00 Modify | 0.0022602 | 0.0022602 | 0.0022602 | 0.0 | 0.01 Other | | 1.38 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 224 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194584 -215.12563 -215.12563 -30.447659 30.077878 45.032888 -166.45374 -215.12563 0 194600 -215.12756 -215.12756 -8.9184994 -5.7500717 -15.413364 -5.5920629 -215.12756 0 194700 -215.12803 -215.12803 -0.23563966 1.0660755 -0.29535137 -1.4776431 -215.12803 0 194800 -215.12805 -215.12805 -0.41402722 -1.5263382 -0.28580469 0.57006128 -215.12805 0 194900 -215.12805 -215.12805 -0.055019619 0.85669821 -0.14160106 -0.880156 -215.12805 0 195000 -215.12805 -215.12805 0.06664122 0.066092843 -0.11850022 0.25233104 -215.12805 0 195100 -215.12805 -215.12805 0.0017656892 0.014635441 -0.0015818597 -0.0077565132 -215.12805 0 195200 -215.12805 -215.12805 0.00014683017 0.00021190971 0.00039570017 -0.00016711936 -215.12805 0 195300 -215.12805 -215.12805 3.6136323e-06 -2.1018551e-06 1.0080355e-05 2.8623965e-06 -215.12805 0 195400 -215.12805 -215.12805 -1.0814596e-07 1.3988078e-07 -4.96149e-07 3.183033e-08 -215.12805 0 195500 -215.12805 -215.12805 -7.4905343e-08 -1.5491874e-07 -3.0684468e-08 -3.9112825e-08 -215.12805 0 195600 -215.12805 -215.12805 -7.6035077e-08 -7.9437397e-08 -4.038043e-08 -1.0828741e-07 -215.12805 0 195700 -215.12805 -215.12805 -2.1909606e-10 3.5260032e-10 -1.7188593e-10 -8.3800256e-10 -215.12805 0 195784 -215.12805 -215.12805 9.6590686e-10 3.5614718e-09 1.2910664e-09 -1.9548176e-09 -215.12805 0 Loop time of 49.3141 on 1 procs for 1200 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.125634528 -215.128050441 -215.128050441 Force two-norm initial, final = 0.556031 1.87012e-11 Force max component initial, final = 0.518214 1.10836e-11 Final line search alpha, max atom move = 1 1.10836e-11 Iterations, force evaluations = 1200 2399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.376 | 45.376 | 45.376 | 0.0 | 92.02 Neigh | 1.0191 | 1.0191 | 1.0191 | 0.0 | 2.07 Comm | 0.88951 | 0.88951 | 0.88951 | 0.0 | 1.80 Output | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.00 Modify | 0.0032773 | 0.0032773 | 0.0032773 | 0.0 | 0.01 Other | | 2.025 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 86 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 : 195784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195784 -215.18703 -215.18703 -25.250191 8.9478966 53.597446 -138.29592 -215.18703 0 195800 -215.18833 -215.18833 -35.972298 -39.288207 -27.029938 -41.598749 -215.18833 0 195900 -215.18872 -215.18872 -7.8796043 -9.8984776 -12.746815 -0.99351995 -215.18872 0 196000 -215.18875 -215.18875 -0.04906054 -0.60326933 0.39156879 0.064518912 -215.18875 0 196100 -215.18875 -215.18875 0.22464002 0.019306356 0.45789592 0.19671779 -215.18875 0 196200 -215.18875 -215.18875 -0.078830921 0.03718788 -0.1298049 -0.14387575 -215.18875 0 196300 -215.18875 -215.18875 -0.059077025 -0.017652184 -0.06670568 -0.092873212 -215.18875 0 196400 -215.18875 -215.18875 0.064403624 -0.0004055904 0.11613304 0.077483421 -215.18875 0 196500 -215.18875 -215.18875 0.0026651556 -0.0034488016 -0.0021675838 0.013611852 -215.18875 0 196559 -215.18875 -215.18875 -0.0021454939 -0.0007962586 -0.0017275476 -0.0039126756 -215.18875 0 Loop time of 32.6911 on 1 procs for 775 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.187034462 -215.188754616 -215.188754616 Force two-norm initial, final = 0.471748 1.68405e-05 Force max component initial, final = 0.43046 1.21814e-05 Final line search alpha, max atom move = 1 1.21814e-05 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.512 | 29.512 | 29.512 | 0.0 | 90.28 Neigh | 1.489 | 1.489 | 1.489 | 0.0 | 4.55 Comm | 0.59505 | 0.59505 | 0.59505 | 0.0 | 1.82 Output | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.00 Modify | 0.0020349 | 0.0020349 | 0.0020349 | 0.0 | 0.01 Other | | 1.092 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 126 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196559 -215.23365 -215.23365 -19.121534 -15.010952 61.703432 -104.05708 -215.23365 0 196600 -215.23455 -215.23455 -1.2651456 -1.5513352 -1.2650896 -0.97901201 -215.23455 0 196700 -215.23465 -215.23465 -1.0771206 -3.1980074 -0.5664122 0.53305776 -215.23465 0 196800 -215.23465 -215.23465 0.0031469795 -0.070659067 0.01543626 0.064663745 -215.23465 0 196900 -215.23465 -215.23465 -0.0035034044 0.013338569 0.0064220875 -0.03027087 -215.23465 0 197000 -215.23465 -215.23465 0.0010133864 0.017560305 -0.01187762 -0.0026425265 -215.23465 0 197100 -215.23465 -215.23465 0.012636754 0.0079303647 0.011473608 0.018506289 -215.23465 0 197200 -215.23465 -215.23465 -8.7090934e-05 -0.00046150576 0.0025774402 -0.0023772073 -215.23465 0 197300 -215.23465 -215.23465 3.2051205e-06 3.0669523e-06 3.3810824e-06 3.1673267e-06 -215.23465 0 197400 -215.23465 -215.23465 3.6229706e-08 1.5753084e-08 -6.6080038e-08 1.5901607e-07 -215.23465 0 197500 -215.23465 -215.23465 4.5474122e-09 1.0676582e-08 4.449768e-10 2.5206779e-09 -215.23465 0 197547 -215.23465 -215.23465 -2.4642816e-09 -1.1402824e-09 -1.7146453e-09 -4.5379171e-09 -215.23465 0 Loop time of 40.6672 on 1 procs for 988 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.233646516 -215.234653394 -215.234653394 Force two-norm initial, final = 0.38588 1.61497e-11 Force max component initial, final = 0.323833 1.41249e-11 Final line search alpha, max atom move = 1 1.41249e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.458 | 37.458 | 37.458 | 0.0 | 92.11 Neigh | 0.84087 | 0.84087 | 0.84087 | 0.0 | 2.07 Comm | 0.84451 | 0.84451 | 0.84451 | 0.0 | 2.08 Output | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.00 Modify | 0.0026648 | 0.0026648 | 0.0026648 | 0.0 | 0.01 Other | | 1.52 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197547 -215.26334 -215.26334 -12.172146 -39.329961 68.5356 -65.722077 -215.26334 0 197600 -215.26377 -215.26377 1.5788797 -5.0295284 8.2130397 1.5531276 -215.26377 0 197700 -215.26378 -215.26378 -0.1611935 0.32355469 0.24614348 -1.0532787 -215.26378 0 197800 -215.26379 -215.26379 -0.019941452 0.024432307 -0.030966849 -0.053289815 -215.26379 0 197900 -215.26379 -215.26379 -0.051423689 -0.053574566 -0.040005443 -0.060691056 -215.26379 0 197953 -215.26379 -215.26379 5.6614773e-07 6.4421319e-05 8.211177e-05 -0.00014483464 -215.26379 0 Loop time of 16.9547 on 1 procs for 406 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.263340361 -215.263785422 -215.263785422 Force two-norm initial, final = 0.322997 1.15805e-06 Force max component initial, final = 0.213262 4.50735e-07 Final line search alpha, max atom move = 1 4.50735e-07 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.307 | 15.307 | 15.307 | 0.0 | 90.28 Neigh | 0.65982 | 0.65982 | 0.65982 | 0.0 | 3.89 Comm | 0.22611 | 0.22611 | 0.22611 | 0.0 | 1.33 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.017358 | 0.017358 | 0.017358 | 0.0 | 0.10 Other | | 0.7444 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 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 : 197953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197953 -215.27586 -215.27586 -4.4989111 -60.994764 74.13574 -26.637709 -215.27586 0 198000 -215.276 -215.276 -0.40434596 -1.3377937 -0.27366531 0.39842116 -215.276 0 198100 -215.276 -215.276 -0.053936813 0.024807444 -0.068615112 -0.11800277 -215.276 0 198200 -215.276 -215.276 0.38839614 0.3660717 0.35408003 0.44503669 -215.276 0 198300 -215.276 -215.276 -0.13864438 -0.079609665 -0.22859861 -0.10772485 -215.276 0 198400 -215.276 -215.276 0.00065706287 -0.0082658155 0.0030540981 0.007182906 -215.276 0 198500 -215.276 -215.276 -0.0090489219 -0.014535975 -0.0076461133 -0.0049646775 -215.276 0 198507 -215.276 -215.276 -0.00034919607 0.00070240599 -0.00043237893 -0.0013176153 -215.276 0 Loop time of 22.7329 on 1 procs for 554 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.275863654 -215.276003707 -215.276003707 Force two-norm initial, final = 0.310631 9.20676e-06 Force max component initial, final = 0.23067 4.09991e-06 Final line search alpha, max atom move = 1 4.09991e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.209 | 21.209 | 21.209 | 0.0 | 93.30 Neigh | 0.37345 | 0.37345 | 0.37345 | 0.0 | 1.64 Comm | 0.37959 | 0.37959 | 0.37959 | 0.0 | 1.67 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.021894 | 0.021894 | 0.021894 | 0.0 | 0.10 Other | | 0.7488 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 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 : 198507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198507 -215.27289 -215.27289 1.1379065 -79.025026 75.288868 7.149878 -215.27289 0 198600 -215.27298 -215.27298 0.027414177 -0.23053621 -0.21465146 0.5274302 -215.27298 0 198700 -215.27298 -215.27298 0.11845728 0.24378036 0.32915292 -0.21756144 -215.27298 0 198800 -215.27298 -215.27298 -0.02747584 0.076519803 0.016957683 -0.17590501 -215.27298 0 198900 -215.27298 -215.27298 0.10594212 0.1964275 0.074637839 0.04676101 -215.27298 0 199000 -215.27298 -215.27298 0.0022879818 -0.0066538412 0.018631323 -0.0051135366 -215.27298 0 199100 -215.27298 -215.27298 0.0006815253 9.8129099e-05 0.00079478434 0.0011516624 -215.27298 0 199200 -215.27298 -215.27298 5.5926179e-05 0.00027286429 -0.00014897929 4.3893542e-05 -215.27298 0 199300 -215.27298 -215.27298 1.2517461e-07 1.6152933e-07 1.5021865e-07 6.3775859e-08 -215.27298 0 199400 -215.27298 -215.27298 -1.0383347e-09 -1.0805633e-09 -1.1134886e-09 -9.2095225e-10 -215.27298 0 199438 -215.27298 -215.27298 -9.2913739e-10 -4.5918687e-10 -1.6919722e-09 -6.362531e-10 -215.27298 0 Loop time of 37.4261 on 1 procs for 931 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.272887948 -215.272983702 -215.272983702 Force two-norm initial, final = 0.340421 7.09624e-12 Force max component initial, final = 0.245876 5.26259e-12 Final line search alpha, max atom move = 1 5.26259e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.116 | 35.116 | 35.116 | 0.0 | 93.83 Neigh | 0.069228 | 0.069228 | 0.069228 | 0.0 | 0.18 Comm | 0.48564 | 0.48564 | 0.48564 | 0.0 | 1.30 Output | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.00 Modify | 0.02289 | 0.02289 | 0.02289 | 0.0 | 0.06 Other | | 1.732 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74802 ave 74802 max 74802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74802 Ave neighs/atom = 644.845 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 : 199438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199438 -215.25331 -215.25331 7.7676382 -1.9941663 -18.870109 44.167189 -215.25331 0 199500 -215.25349 -215.25349 0.036588086 0.38876862 -0.57386149 0.29485712 -215.25349 0 199600 -215.25349 -215.25349 0.022032149 0.14658787 -0.055729197 -0.024762224 -215.25349 0 199700 -215.25349 -215.25349 0.034306098 -0.028571474 -0.093064185 0.22455395 -215.25349 0 199800 -215.2535 -215.2535 -0.038356125 -0.13342728 -0.15562452 0.17398343 -215.2535 0 199900 -215.2535 -215.2535 0.012366409 0.018751526 0.0059176093 0.012430092 -215.2535 0 200000 -215.2535 -215.2535 -0.00013501466 0.00036549756 -0.00015052075 -0.00062002079 -215.2535 0 200100 -215.2535 -215.2535 -2.0734586e-07 -1.2166518e-06 -7.2676276e-07 1.321377e-06 -215.2535 0 200160 -215.2535 -215.2535 -2.5284678e-10 1.4127284e-07 -1.4756802e-07 5.5366392e-09 -215.2535 0 Loop time of 29.4985 on 1 procs for 722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.253314104 -215.253495056 -215.253495056 Force two-norm initial, final = 0.152642 1.744e-09 Force max component initial, final = 0.137422 4.592e-10 Final line search alpha, max atom move = 0.5 2.296e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.399 | 27.399 | 27.399 | 0.0 | 92.88 Neigh | 0.39792 | 0.39792 | 0.39792 | 0.0 | 1.35 Comm | 0.49121 | 0.49121 | 0.49121 | 0.0 | 1.67 Output | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.00 Modify | 0.022183 | 0.022183 | 0.022183 | 0.0 | 0.08 Other | | 1.188 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 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 : 200160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200160 -215.23421 -215.23421 8.4180724 -88.834547 69.444469 44.644295 -215.23421 0 200200 -215.23447 -215.23447 0.5290993 0.669692 0.59647013 0.32113576 -215.23447 0 200300 -215.23448 -215.23448 -0.24924885 -0.016469283 0.0079453129 -0.73922257 -215.23448 0 200400 -215.23448 -215.23448 -0.26228657 -0.44692001 -0.1183953 -0.2215444 -215.23448 0 200500 -215.23448 -215.23448 0.019934997 -0.038551851 -0.064649109 0.16300595 -215.23448 0 200600 -215.23448 -215.23448 0.0033985806 0.0046573764 0.0023325917 0.0032057738 -215.23448 0 200700 -215.23448 -215.23448 -1.4874039e-08 -1.2163984e-07 -4.8790292e-07 5.6492065e-07 -215.23448 0 200800 -215.23448 -215.23448 -1.194601e-11 -6.6980659e-10 -3.7428396e-10 1.0082525e-09 -215.23448 0 200851 -215.23448 -215.23448 5.982424e-09 4.9883496e-09 1.6699154e-08 -3.7402319e-09 -215.23448 0 Loop time of 28.191 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 = -215.234212466 -215.234479074 -215.234479074 Force two-norm initial, final = 0.37858 5.58341e-11 Force max component initial, final = 0.276412 5.19464e-11 Final line search alpha, max atom move = 1 5.19464e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.241 | 26.241 | 26.241 | 0.0 | 93.08 Neigh | 0.35661 | 0.35661 | 0.35661 | 0.0 | 1.26 Comm | 0.37806 | 0.37806 | 0.37806 | 0.0 | 1.34 Output | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.00 Modify | 0.018104 | 0.018104 | 0.018104 | 0.0 | 0.06 Other | | 1.197 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 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 : 200851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200851 -215.20746 -215.20746 11.541669 -93.233934 65.356511 62.502431 -215.20746 0 200900 -215.20787 -215.20787 1.0839463 -1.185079 1.8584786 2.5784393 -215.20787 0 201000 -215.20789 -215.20789 0.0043247546 0.015047349 0.018735993 -0.020809078 -215.20789 0 201100 -215.20789 -215.20789 0.021928046 -0.00059745257 0.10156193 -0.035180339 -215.20789 0 201200 -215.20789 -215.20789 0.0014312734 0.001101992 0.0028998033 0.00029202491 -215.20789 0 201300 -215.20789 -215.20789 0.00016229305 0.00019348363 0.00021456833 7.8827181e-05 -215.20789 0 201400 -215.20789 -215.20789 0.00014117479 0.00014598871 0.00015391798 0.00012361767 -215.20789 0 201500 -215.20789 -215.20789 2.4691987e-06 4.2882062e-06 4.3768882e-06 -1.2574984e-06 -215.20789 0 201600 -215.20789 -215.20789 5.4512241e-08 -7.0454725e-08 1.7549495e-07 5.8496498e-08 -215.20789 0 201700 -215.20789 -215.20789 -1.39243e-10 5.0151838e-10 -1.819267e-09 9.0001959e-10 -215.20789 0 201800 -215.20789 -215.20789 5.0343133e-09 1.439521e-08 3.5817946e-09 -2.8740644e-09 -215.20789 0 201808 -215.20789 -215.20789 -3.3468172e-09 -5.1281872e-09 -7.1241924e-09 2.211928e-09 -215.20789 0 Loop time of 39.0021 on 1 procs for 957 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.2074624 -215.207888084 -215.207888084 Force two-norm initial, final = 0.406373 3.38795e-11 Force max component initial, final = 0.290116 2.21635e-11 Final line search alpha, max atom move = 1 2.21635e-11 Iterations, force evaluations = 957 1913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.394 | 36.394 | 36.394 | 0.0 | 93.31 Neigh | 0.5754 | 0.5754 | 0.5754 | 0.0 | 1.48 Comm | 0.54721 | 0.54721 | 0.54721 | 0.0 | 1.40 Output | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.00 Modify | 0.022896 | 0.022896 | 0.022896 | 0.0 | 0.06 Other | | 1.462 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74406 ave 74406 max 74406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74406 Ave neighs/atom = 641.431 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201808 -215.17731 -215.17731 12.757353 -90.820769 58.917687 70.175142 -215.17731 0 201900 -215.1778 -215.1778 -0.12634102 -0.48148297 0.0092208495 0.093239073 -215.1778 0 202000 -215.17781 -215.17781 0.26473299 0.34722076 0.24037187 0.20660635 -215.17781 0 202100 -215.17781 -215.17781 0.11917903 -0.11164481 -0.086696075 0.55587799 -215.17781 0 202200 -215.17781 -215.17781 -0.018926419 0.0097597837 -0.13456575 0.068026706 -215.17781 0 202300 -215.17781 -215.17781 -0.0041633911 0.027127175 -0.013994337 -0.025623012 -215.17781 0 202400 -215.17781 -215.17781 -0.0039464223 0.003444728 -0.025096681 0.0098126865 -215.17781 0 202500 -215.17781 -215.17781 -0.00096129019 0.0073437774 -0.0034281828 -0.0067994651 -215.17781 0 202600 -215.17781 -215.17781 -5.563152e-06 -3.8561161e-05 2.5353863e-05 -3.4821582e-06 -215.17781 0 202700 -215.17781 -215.17781 -6.1132245e-09 3.4049917e-09 -2.5487174e-08 3.7425084e-09 -215.17781 0 202800 -215.17781 -215.17781 2.0261536e-09 4.0574157e-09 3.2826701e-11 1.9882183e-09 -215.17781 0 202900 -215.17781 -215.17781 2.2129228e-09 6.2965494e-10 4.3968233e-10 5.569431e-09 -215.17781 0 202919 -215.17781 -215.17781 -8.0628313e-11 -8.3581882e-11 -3.8977815e-11 -1.1932524e-10 -215.17781 0 Loop time of 45.7578 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 = -215.177308398 -215.177808495 -215.177808495 Force two-norm initial, final = 0.404303 1.2375e-12 Force max component initial, final = 0.282627 3.71287e-13 Final line search alpha, max atom move = 1 3.71287e-13 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.978 | 41.978 | 41.978 | 0.0 | 91.74 Neigh | 1.0098 | 1.0098 | 1.0098 | 0.0 | 2.21 Comm | 0.71588 | 0.71588 | 0.71588 | 0.0 | 1.56 Output | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.00 Modify | 0.023348 | 0.023348 | 0.023348 | 0.0 | 0.05 Other | | 2.03 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74170 ave 74170 max 74170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74170 Ave neighs/atom = 639.397 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202919 -215.14748 -215.14748 13.160192 -81.29188 50.446725 70.325731 -215.14748 0 203000 -215.14795 -215.14795 0.90927546 0.27457188 0.42342695 2.0298275 -215.14795 0 203100 -215.14795 -215.14795 0.14274713 0.83928133 0.0024627406 -0.41350268 -215.14795 0 203200 -215.14795 -215.14795 0.11040848 -0.23990909 0.24562187 0.32551267 -215.14795 0 203300 -215.14795 -215.14795 0.0076151832 -0.050496268 0.054058001 0.019283817 -215.14795 0 203400 -215.14795 -215.14795 0.0051198664 0.010537319 0.0011176875 0.0037045928 -215.14795 0 203500 -215.14795 -215.14795 0.024996643 0.010530177 0.041745399 0.022714353 -215.14795 0 203600 -215.14795 -215.14795 0.015378725 0.017042812 0.028447208 0.00064615631 -215.14795 0 203700 -215.14795 -215.14795 0.01366046 0.018382562 0.0033121719 0.019286647 -215.14795 0 203800 -215.14795 -215.14795 0.0014161949 0.0024913591 -3.838102e-05 0.0017956066 -215.14795 0 203900 -215.14795 -215.14795 6.0967399e-05 0.00032147151 0.00011799623 -0.00025656554 -215.14795 0 204000 -215.14795 -215.14795 -6.2332766e-07 -1.3575254e-06 -1.1607722e-06 6.4831464e-07 -215.14795 0 204100 -215.14795 -215.14795 1.2489094e-08 1.3613431e-08 4.4211717e-09 1.943268e-08 -215.14795 0 204200 -215.14795 -215.14795 9.5349061e-09 2.064837e-08 1.016083e-08 -2.2044817e-09 -215.14795 0 204217 -215.14795 -215.14795 -7.8035513e-09 -1.0450568e-08 -1.4327408e-08 1.3673221e-09 -215.14795 0 Loop time of 52.9485 on 1 procs for 1298 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.147479575 -215.147953414 -215.147953414 Force two-norm initial, final = 0.372557 5.72053e-11 Force max component initial, final = 0.252994 4.45836e-11 Final line search alpha, max atom move = 1 4.45836e-11 Iterations, force evaluations = 1298 2596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.371 | 49.371 | 49.371 | 0.0 | 93.24 Neigh | 0.57645 | 0.57645 | 0.57645 | 0.0 | 1.09 Comm | 0.76493 | 0.76493 | 0.76493 | 0.0 | 1.44 Output | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.00 Modify | 0.023797 | 0.023797 | 0.023797 | 0.0 | 0.04 Other | | 2.212 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74182 ave 74182 max 74182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74182 Ave neighs/atom = 639.5 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204217 -215.1211 -215.1211 11.578726 -68.555513 40.544052 62.747639 -215.1211 0 204300 -215.12145 -215.12145 -0.28273946 -0.055994674 0.81784802 -1.6100717 -215.12145 0 204400 -215.12146 -215.12146 -0.096853975 -0.43937203 0.15221718 -0.0034070727 -215.12146 0 204500 -215.12146 -215.12146 -0.36946457 -0.16244313 -0.22043716 -0.72551341 -215.12146 0 204600 -215.12146 -215.12146 0.102642 0.14181472 0.029015811 0.13709547 -215.12146 0 204700 -215.12146 -215.12146 0.0010752336 0.0089537372 0.0038481385 -0.009576175 -215.12146 0 204800 -215.12146 -215.12146 0.00027991863 -0.00091270621 0.010395863 -0.0086434007 -215.12146 0 204900 -215.12146 -215.12146 -3.4714329e-05 -0.00069157275 0.0011939565 -0.00060652678 -215.12146 0 205000 -215.12146 -215.12146 -4.2326687e-07 -1.6069967e-07 -1.8201037e-06 7.1100278e-07 -215.12146 0 205100 -215.12146 -215.12146 -5.5701704e-08 1.043282e-08 -1.1677719e-07 -6.0760742e-08 -215.12146 0 205200 -215.12146 -215.12146 -8.957513e-10 -1.5830662e-10 -5.4112255e-10 -1.9878247e-09 -215.12146 0 205298 -215.12146 -215.12146 6.309484e-10 2.6679179e-10 2.6680567e-10 1.3592478e-09 -215.12146 0 Loop time of 44.1992 on 1 procs for 1081 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.121098616 -215.121463074 -215.121463074 Force two-norm initial, final = 0.318367 4.46501e-12 Force max component initial, final = 0.213374 4.23015e-12 Final line search alpha, max atom move = 1 4.23015e-12 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.122 | 41.122 | 41.122 | 0.0 | 93.04 Neigh | 0.57796 | 0.57796 | 0.57796 | 0.0 | 1.31 Comm | 0.89141 | 0.89141 | 0.89141 | 0.0 | 2.02 Output | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.00 Modify | 0.0028713 | 0.0028713 | 0.0028713 | 0.0 | 0.01 Other | | 1.604 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74390 ave 74390 max 74390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74390 Ave neighs/atom = 641.293 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 : 205298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205298 -215.10054 -215.10054 9.2239081 -51.311259 29.783927 49.199057 -215.10054 0 205300 -215.10058 -215.10058 4.4411619 7.2502618 5.4196683 0.6535555 -215.10058 0 205400 -215.10076 -215.10076 -0.27190483 0.083874614 -0.09944522 -0.80014388 -215.10076 0 205500 -215.10076 -215.10076 -0.094725045 -0.17099867 -0.21622001 0.10304355 -215.10076 0 205600 -215.10076 -215.10076 -0.18854766 -0.21434848 -0.33583012 -0.015464374 -215.10076 0 205700 -215.10077 -215.10077 0.07279876 0.030670948 -0.038615964 0.2263413 -215.10077 0 205800 -215.10077 -215.10077 0.014223914 -0.027627351 0.030031104 0.04026799 -215.10077 0 205900 -215.10077 -215.10077 0.0020520806 0.0016111387 0.0023988597 0.0021462434 -215.10077 0 206000 -215.10077 -215.10077 0.0015730468 0.0033518441 0.00035095938 0.001016337 -215.10077 0 206100 -215.10077 -215.10077 2.6374108e-06 4.4475996e-06 1.0195943e-06 2.4450384e-06 -215.10077 0 206200 -215.10077 -215.10077 -3.720902e-09 8.8987926e-10 -9.0553556e-09 -2.9972295e-09 -215.10077 0 206300 -215.10077 -215.10077 6.2619578e-10 -6.9586553e-11 -8.3256902e-10 2.7807429e-09 -215.10077 0 206400 -215.10077 -215.10077 -8.0890203e-10 -9.8944329e-10 -1.43217e-09 -5.0927829e-12 -215.10077 0 206475 -215.10077 -215.10077 1.2381276e-09 1.3912771e-09 1.116489e-09 1.2066165e-09 -215.10077 0 Loop time of 47.6789 on 1 procs for 1177 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.100544813 -215.100765415 -215.100765415 Force two-norm initial, final = 0.242147 8.13065e-12 Force max component initial, final = 0.159715 4.33167e-12 Final line search alpha, max atom move = 1 4.33167e-12 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.6 | 44.6 | 44.6 | 0.0 | 93.54 Neigh | 0.38241 | 0.38241 | 0.38241 | 0.0 | 0.80 Comm | 0.84252 | 0.84252 | 0.84252 | 0.0 | 1.77 Output | 0.021059 | 0.021059 | 0.021059 | 0.0 | 0.04 Modify | 0.0030539 | 0.0030539 | 0.0030539 | 0.0 | 0.01 Other | | 1.83 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 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 : 206475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206475 -215.08746 -215.08746 5.3621318 -32.293115 17.73185 30.64766 -215.08746 0 206500 -215.08754 -215.08754 0.35073848 -0.080831704 0.26738694 0.8656602 -215.08754 0 206600 -215.08755 -215.08755 -0.0086062902 0.091082472 -0.075272557 -0.041628786 -215.08755 0 206700 -215.08755 -215.08755 0.012387189 0.029360715 0.00044330315 0.0073575483 -215.08755 0 206800 -215.08755 -215.08755 0.0032699042 0.0031039038 0.0060220055 0.00068380329 -215.08755 0 206900 -215.08755 -215.08755 3.8843906e-06 -9.8864815e-05 7.1414257e-05 3.910373e-05 -215.08755 0 207000 -215.08755 -215.08755 6.5432855e-08 -1.6191748e-06 8.7382372e-07 9.4164964e-07 -215.08755 0 207100 -215.08755 -215.08755 1.4234924e-07 -1.9577501e-08 2.6397971e-07 1.8264552e-07 -215.08755 0 207200 -215.08755 -215.08755 -1.7357121e-08 -3.5886989e-09 -2.3222186e-08 -2.526048e-08 -215.08755 0 207300 -215.08755 -215.08755 1.0666431e-10 7.9376349e-10 4.9294401e-11 -5.2306496e-10 -215.08755 0 207318 -215.08755 -215.08755 -2.0587858e-10 2.0712973e-11 1.7587006e-10 -8.1421877e-10 -215.08755 0 Loop time of 34.171 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.087460041 -215.087550035 -215.087550035 Force two-norm initial, final = 0.15066 2.94241e-12 Force max component initial, final = 0.100524 2.53442e-12 Final line search alpha, max atom move = 1 2.53442e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.788 | 31.788 | 31.788 | 0.0 | 93.03 Neigh | 0.26045 | 0.26045 | 0.26045 | 0.0 | 0.76 Comm | 0.63727 | 0.63727 | 0.63727 | 0.0 | 1.86 Output | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.00 Modify | 0.0021958 | 0.0021958 | 0.0021958 | 0.0 | 0.01 Other | | 1.482 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 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 : 207318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207318 -215.08282 -215.08282 2.1819466 -11.47192 6.3372838 11.680476 -215.08282 0 207400 -215.08283 -215.08283 0.12829988 0.21852271 0.38739171 -0.22101478 -215.08283 0 207500 -215.08283 -215.08283 -0.013461895 0.035165009 -0.023170149 -0.052380544 -215.08283 0 207600 -215.08283 -215.08283 -0.0005884957 -0.00089880717 -0.00014116127 -0.00072551867 -215.08283 0 207700 -215.08283 -215.08283 -8.8535133e-05 -7.4873097e-05 -0.00010282229 -8.7910008e-05 -215.08283 0 207800 -215.08283 -215.08283 -5.4930205e-10 -2.6387332e-09 -3.2629498e-09 4.2537768e-09 -215.08283 0 207900 -215.08283 -215.08283 -4.5582047e-09 -5.0526934e-09 -3.8882081e-09 -4.7337126e-09 -215.08283 0 207909 -215.08283 -215.08283 -1.1732769e-09 -5.7291826e-09 1.6253331e-09 5.8401871e-10 -215.08283 0 Loop time of 23.9709 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 = -215.082820066 -215.082834432 -215.082834432 Force two-norm initial, final = 0.0552946 1.99559e-11 Force max component initial, final = 0.0363608 1.78357e-11 Final line search alpha, max atom move = 1 1.78357e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.443 | 22.443 | 22.443 | 0.0 | 93.62 Neigh | 0.11782 | 0.11782 | 0.11782 | 0.0 | 0.49 Comm | 0.39715 | 0.39715 | 0.39715 | 0.0 | 1.66 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.0015638 | 0.0015638 | 0.0015638 | 0.0 | 0.01 Other | | 1.011 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74158 ave 74158 max 74158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74158 Ave neighs/atom = 639.293 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 : 207909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207909 -215.08693 -215.08693 -1.7623313 9.6419688 -5.6086919 -9.3202709 -215.08693 0 208000 -215.08694 -215.08694 -0.08604376 -0.075616607 -0.085632071 -0.096882602 -215.08694 0 208100 -215.08694 -215.08694 -0.051238092 -0.23695718 -0.1171479 0.2003908 -215.08694 0 208200 -215.08694 -215.08694 -0.0041842349 -0.006929766 -0.019373109 0.01375017 -215.08694 0 208300 -215.08694 -215.08694 -0.0029810645 -0.0022012259 -0.0027979374 -0.0039440301 -215.08694 0 208400 -215.08694 -215.08694 -4.5660126e-05 -0.0049409193 0.0027482874 0.0020556515 -215.08694 0 208500 -215.08694 -215.08694 -1.0628399e-06 4.2333207e-06 -2.8937557e-05 2.1515717e-05 -215.08694 0 208600 -215.08694 -215.08694 2.6120213e-08 7.4463925e-08 -1.9296267e-07 1.9685938e-07 -215.08694 0 208700 -215.08694 -215.08694 -5.9458841e-08 -5.1597728e-08 -6.240754e-08 -6.4371256e-08 -215.08694 0 208800 -215.08694 -215.08694 1.0467892e-08 9.9579036e-10 2.8112377e-08 2.2955086e-09 -215.08694 0 208834 -215.08694 -215.08694 -7.935982e-10 -6.9717526e-10 -1.1659458e-09 -5.1767355e-10 -215.08694 0 Loop time of 37.4625 on 1 procs for 925 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.086932066 -215.08694305 -215.08694305 Force two-norm initial, final = 0.0458585 5.22588e-12 Force max component initial, final = 0.0300155 3.62963e-12 Final line search alpha, max atom move = 1 3.62963e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.427 | 35.427 | 35.427 | 0.0 | 94.57 Neigh | 0.032549 | 0.032549 | 0.032549 | 0.0 | 0.09 Comm | 0.6117 | 0.6117 | 0.6117 | 0.0 | 1.63 Output | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.00 Modify | 0.0024912 | 0.0024912 | 0.0024912 | 0.0 | 0.01 Other | | 1.388 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74166 ave 74166 max 74166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74166 Ave neighs/atom = 639.362 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208834 -215.09951 -215.09951 -5.9435626 29.854771 -17.087146 -30.598313 -215.09951 0 208900 -215.09959 -215.09959 0.15882959 0.24213953 0.051848959 0.18250027 -215.09959 0 209000 -215.09959 -215.09959 -0.003945331 0.11931361 -0.053990019 -0.077159587 -215.09959 0 209100 -215.09959 -215.09959 -0.016326501 -0.10184959 -0.044153654 0.097023742 -215.09959 0 209200 -215.09959 -215.09959 0.0011512136 -0.015150183 -0.030316262 0.048920086 -215.09959 0 209300 -215.09959 -215.09959 2.1884561e-05 -1.1223532e-06 4.3774442e-05 2.3001596e-05 -215.09959 0 209400 -215.09959 -215.09959 8.9612763e-06 6.8325722e-06 2.1644215e-05 -1.5929588e-06 -215.09959 0 209500 -215.09959 -215.09959 -3.0779147e-08 2.8844429e-07 1.7013134e-07 -5.5091307e-07 -215.09959 0 209600 -215.09959 -215.09959 2.3977755e-10 7.6345735e-09 -4.7054312e-09 -2.2098096e-09 -215.09959 0 209700 -215.09959 -215.09959 9.5653868e-11 -8.3776207e-09 6.6077094e-09 2.0568729e-09 -215.09959 0 209735 -215.09959 -215.09959 5.472221e-11 -1.7464211e-09 1.0942386e-09 8.163491e-10 -215.09959 0 Loop time of 36.5489 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.099511452 -215.099594146 -215.099594146 Force two-norm initial, final = 0.144697 7.67286e-12 Force max component initial, final = 0.0952515 5.43573e-12 Final line search alpha, max atom move = 1 5.43573e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.228 | 34.228 | 34.228 | 0.0 | 93.65 Neigh | 0.21144 | 0.21144 | 0.21144 | 0.0 | 0.58 Comm | 0.60228 | 0.60228 | 0.60228 | 0.0 | 1.65 Output | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.00 Modify | 0.0023937 | 0.0023937 | 0.0023937 | 0.0 | 0.01 Other | | 1.504 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 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 : 209735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209735 -215.1196 -215.1196 -8.6912365 49.111717 -28.549729 -46.635697 -215.1196 0 209800 -215.1198 -215.1198 0.55447668 1.1320092 0.43800415 0.093416664 -215.1198 0 209900 -215.1198 -215.1198 -0.092916921 -0.25318537 0.031196208 -0.056761598 -215.1198 0 210000 -215.1198 -215.1198 -0.0145894 -0.0017197696 -0.013365454 -0.028682977 -215.1198 0 210100 -215.1198 -215.1198 1.3253737e-05 -0.00016780681 -0.00015449277 0.00036206079 -215.1198 0 210105 -215.1198 -215.1198 -2.2670334e-06 -1.4233792e-06 -2.7527498e-06 -2.6249712e-06 -215.1198 0 Loop time of 15.3226 on 1 procs for 370 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 = -215.119596822 -215.11980148 -215.11980148 Force two-norm initial, final = 0.230931 1.82144e-07 Force max component initial, final = 0.152877 4.34987e-08 Final line search alpha, max atom move = 0.5 2.17493e-08 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.242 | 14.242 | 14.242 | 0.0 | 92.95 Neigh | 0.3218 | 0.3218 | 0.3218 | 0.0 | 2.10 Comm | 0.24434 | 0.24434 | 0.24434 | 0.0 | 1.59 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.01 Other | | 0.5129 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74318 ave 74318 max 74318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74318 Ave neighs/atom = 640.672 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 : 210105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210105 -215.14558 -215.14558 -11.507734 65.356833 -39.173344 -60.706692 -215.14558 0 210200 -215.14592 -215.14592 0.68998323 1.3336513 0.74603873 -0.0097402881 -215.14592 0 210300 -215.14592 -215.14592 -0.11943462 -0.76845678 -0.69021097 1.1003639 -215.14592 0 210400 -215.14593 -215.14593 0.38793137 0.51158872 -0.098035604 0.75024099 -215.14593 0 210500 -215.14593 -215.14593 0.042730283 -0.091277451 0.16184939 0.057618911 -215.14593 0 210600 -215.14593 -215.14593 0.14172003 -0.014707778 0.31324274 0.12662513 -215.14593 0 210700 -215.14593 -215.14593 0.023749378 0.037613017 0.05211149 -0.018476373 -215.14593 0 210778 -215.14593 -215.14593 0.002795444 -0.0082998483 0.021102449 -0.0044162683 -215.14593 0 Loop time of 28.1717 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.145582211 -215.145928694 -215.145928694 Force two-norm initial, final = 0.305921 7.23993e-05 Force max component initial, final = 0.203434 6.56906e-05 Final line search alpha, max atom move = 1 6.56906e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.649 | 25.649 | 25.649 | 0.0 | 91.05 Neigh | 0.8632 | 0.8632 | 0.8632 | 0.0 | 3.06 Comm | 0.47102 | 0.47102 | 0.47102 | 0.0 | 1.67 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.0017464 | 0.0017464 | 0.0017464 | 0.0 | 0.01 Other | | 1.186 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74126 ave 74126 max 74126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74126 Ave neighs/atom = 639.017 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210778 -215.17515 -215.17515 -12.617549 78.75397 -48.743026 -67.86359 -215.17515 0 210800 -215.17556 -215.17556 -1.0739531 -2.1433539 -0.094000731 -0.98450453 -215.17556 0 210900 -215.1756 -215.1756 2.1708453 2.060959 2.3443875 2.1071892 -215.1756 0 211000 -215.1756 -215.1756 -0.071230528 -0.15029087 -0.087928013 0.024527301 -215.1756 0 211100 -215.1756 -215.1756 0.14110193 0.12059661 0.16888529 0.1338239 -215.1756 0 211200 -215.1756 -215.1756 0.0047394681 0.0054597751 0.0040357582 0.0047228709 -215.1756 0 211292 -215.1756 -215.1756 0.00070324141 0.00085058871 0.00062508568 0.00063404984 -215.1756 0 Loop time of 21.4073 on 1 procs for 514 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.175149901 -215.175604557 -215.175604557 Force two-norm initial, final = 0.360274 3.94345e-06 Force max component initial, final = 0.245116 2.64633e-06 Final line search alpha, max atom move = 1 2.64633e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.506 | 19.506 | 19.506 | 0.0 | 91.12 Neigh | 0.59016 | 0.59016 | 0.59016 | 0.0 | 2.76 Comm | 0.34011 | 0.34011 | 0.34011 | 0.0 | 1.59 Output | 0.037057 | 0.037057 | 0.037057 | 0.0 | 0.17 Modify | 0.0013437 | 0.0013437 | 0.0013437 | 0.0 | 0.01 Other | | 0.9325 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 Neighbor list builds = 48 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 : 211292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211292 -215.20526 -215.20526 -12.508168 87.765353 -56.963317 -68.326539 -215.20526 0 211300 -215.2056 -215.2056 -2.8879194 -5.7005642 -2.6496307 -0.31356324 -215.2056 0 211400 -215.20574 -215.20574 0.039871089 0.5007403 0.28330959 -0.66443663 -215.20574 0 211500 -215.20575 -215.20575 0.24856285 0.81728957 -0.15638925 0.084788241 -215.20575 0 211600 -215.20575 -215.20575 0.54043809 0.3129088 0.35848703 0.94991846 -215.20575 0 211700 -215.20575 -215.20575 -0.29843983 -0.46555197 -0.2891821 -0.14058542 -215.20575 0 211800 -215.20575 -215.20575 -0.069574048 -0.15523651 -0.050780597 -0.0027050366 -215.20575 0 211900 -215.20575 -215.20575 -0.00072466827 0.00062770926 0.0001286307 -0.0029303448 -215.20575 0 212000 -215.20575 -215.20575 6.9443155e-05 0.0036257684 -0.00088234341 -0.0025350955 -215.20575 0 212100 -215.20575 -215.20575 -3.774824e-08 -2.5554302e-06 -8.3177364e-06 1.0759922e-05 -215.20575 0 212200 -215.20575 -215.20575 3.0441109e-06 -3.5346879e-06 1.7756628e-06 1.0891358e-05 -215.20575 0 212300 -215.20575 -215.20575 2.3076588e-06 4.7811373e-06 4.1200769e-06 -1.9782376e-06 -215.20575 0 212400 -215.20575 -215.20575 -4.0919924e-06 3.8779665e-06 -1.5583597e-05 -5.7034664e-07 -215.20575 0 212477 -215.20575 -215.20575 -9.3919085e-09 9.510177e-10 -1.035143e-08 -1.8775313e-08 -215.20575 0 Loop time of 48.3521 on 1 procs for 1185 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.205261428 -215.205748648 -215.205748648 Force two-norm initial, final = 0.391661 6.72559e-11 Force max component initial, final = 0.273141 5.84388e-11 Final line search alpha, max atom move = 1 5.84388e-11 Iterations, force evaluations = 1185 2369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.28 | 45.28 | 45.28 | 0.0 | 93.65 Neigh | 0.49376 | 0.49376 | 0.49376 | 0.0 | 1.02 Comm | 0.73394 | 0.73394 | 0.73394 | 0.0 | 1.52 Output | 0.021057 | 0.021057 | 0.021057 | 0.0 | 0.04 Modify | 0.0031335 | 0.0031335 | 0.0031335 | 0.0 | 0.01 Other | | 1.82 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74346 ave 74346 max 74346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74346 Ave neighs/atom = 640.914 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 : 212477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212477 -215.23226 -215.23226 -11.192709 90.937521 -63.406189 -61.10946 -215.23226 0 212500 -215.23264 -215.23264 -9.315974 -7.3477736 -0.73237981 -19.867769 -215.23264 0 212600 -215.23267 -215.23267 -0.12430503 -0.50485872 -1.0029448 1.1348884 -215.23267 0 212700 -215.23268 -215.23268 0.055320992 -0.81023495 0.040127007 0.93607092 -215.23268 0 212800 -215.23268 -215.23268 0.066978439 0.049009912 -0.013507097 0.1654325 -215.23268 0 212900 -215.23268 -215.23268 -0.0074670302 -0.0041637117 -0.0078516848 -0.010385694 -215.23268 0 213000 -215.23268 -215.23268 -0.00045354727 -0.0004072677 -0.00047056889 -0.0004828052 -215.23268 0 213100 -215.23268 -215.23268 -4.0901619e-06 3.7994448e-06 -7.0748392e-05 5.4678462e-05 -215.23268 0 213200 -215.23268 -215.23268 -8.9031143e-07 -2.1316667e-06 -1.3577925e-06 8.1852484e-07 -215.23268 0 213300 -215.23268 -215.23268 1.1410989e-08 1.6784041e-08 4.6505539e-09 1.2798371e-08 -215.23268 0 213363 -215.23268 -215.23268 -3.1534952e-09 -4.859404e-11 2.0516557e-09 -1.1463547e-08 -215.23268 0 Loop time of 36.1634 on 1 procs for 886 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.232256915 -215.23267727 -215.23267727 Force two-norm initial, final = 0.39611 3.70723e-11 Force max component initial, final = 0.28299 3.56775e-11 Final line search alpha, max atom move = 1 3.56775e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.606 | 33.606 | 33.606 | 0.0 | 92.93 Neigh | 0.49252 | 0.49252 | 0.49252 | 0.0 | 1.36 Comm | 0.53823 | 0.53823 | 0.53823 | 0.0 | 1.49 Output | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.00 Modify | 0.0024853 | 0.0024853 | 0.0024853 | 0.0 | 0.01 Other | | 1.523 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74678 ave 74678 max 74678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74678 Ave neighs/atom = 643.776 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 : 213363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213363 -215.25204 -215.25204 -8.2744628 87.742449 -67.874266 -44.691572 -215.25204 0 213400 -215.2523 -215.2523 3.5306516 1.6682241 6.6509082 2.2728226 -215.2523 0 213500 -215.25232 -215.25232 -0.18562198 -0.21313815 -0.43950535 0.095777553 -215.25232 0 213600 -215.25232 -215.25232 0.45857985 0.39596966 0.4352715 0.54449839 -215.25232 0 213700 -215.25232 -215.25232 0.00021161547 0.00072667309 -0.00026441865 0.00017259195 -215.25232 0 213800 -215.25232 -215.25232 -0.00069153812 -0.00059046071 -0.00050921608 -0.00097493758 -215.25232 0 213900 -215.25232 -215.25232 -3.8880698e-07 -4.3419865e-07 -3.8036462e-07 -3.5185766e-07 -215.25232 0 214000 -215.25232 -215.25232 -6.9021447e-10 -1.984427e-09 1.3914718e-09 -1.4776882e-09 -215.25232 0 214100 -215.25232 -215.25232 -1.5675405e-09 -3.1940246e-09 -3.1171109e-09 1.6085141e-09 -215.25232 0 214151 -215.25232 -215.25232 -2.0875447e-09 -2.3733821e-09 -2.9123042e-09 -9.769477e-10 -215.25232 0 Loop time of 32.5041 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 = -215.252044666 -215.252315821 -215.252315821 Force two-norm initial, final = 0.373403 1.29336e-11 Force max component initial, final = 0.273028 9.06457e-12 Final line search alpha, max atom move = 1 9.06457e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.233 | 30.233 | 30.233 | 0.0 | 93.01 Neigh | 0.56985 | 0.56985 | 0.56985 | 0.0 | 1.75 Comm | 0.47188 | 0.47188 | 0.47188 | 0.0 | 1.45 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.00 Modify | 0.0020108 | 0.0020108 | 0.0020108 | 0.0 | 0.01 Other | | 1.227 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214151 -215.26054 -215.26054 -3.4947495 78.787552 -69.87544 -19.396361 -215.26054 0 214200 -215.26065 -215.26065 0.075668948 -0.62295508 1.0497939 -0.19983197 -215.26065 0 214300 -215.26066 -215.26066 0.065564768 0.081641456 0.04177234 0.073280508 -215.26066 0 214400 -215.26066 -215.26066 0.0032933648 0.0043203807 0.0055422326 1.7481082e-05 -215.26066 0 214500 -215.26066 -215.26066 -5.0057984e-06 -2.7288393e-05 0.00011382692 -0.00010155592 -215.26066 0 214568 -215.26066 -215.26066 -3.053443e-05 -0.00011643829 7.7978013e-06 1.7037203e-05 -215.26066 0 Loop time of 17.1164 on 1 procs for 417 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.260536198 -215.260655562 -215.260655562 Force two-norm initial, final = 0.333491 3.7513e-07 Force max component initial, final = 0.24515 3.62165e-07 Final line search alpha, max atom move = 1 3.62165e-07 Iterations, force evaluations = 417 833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.958 | 15.958 | 15.958 | 0.0 | 93.23 Neigh | 0.31397 | 0.31397 | 0.31397 | 0.0 | 1.83 Comm | 0.25244 | 0.25244 | 0.25244 | 0.0 | 1.47 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.01 Other | | 0.5907 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 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 : 214568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214568 -215.25426 -215.25426 2.7269284 62.979971 -68.897378 14.098192 -215.25426 0 214600 -215.25434 -215.25434 -0.30791329 0.35559155 0.045037355 -1.3243688 -215.25434 0 214700 -215.25434 -215.25434 -0.057782786 0.063301616 -0.24132547 0.0046754962 -215.25434 0 214800 -215.25434 -215.25434 -0.0094012886 0.0068507854 -0.016256278 -0.018798373 -215.25434 0 214900 -215.25434 -215.25434 -0.037194153 -0.05898454 -0.026477601 -0.02612032 -215.25434 0 215000 -215.25434 -215.25434 -0.002419301 -0.006722988 -0.0040281879 0.0034932729 -215.25434 0 215057 -215.25434 -215.25434 0.00067642908 0.00048950443 -0.00014339292 0.0016831757 -215.25434 0 Loop time of 19.9593 on 1 procs for 489 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.254255921 -215.254343379 -215.254343379 Force two-norm initial, final = 0.293981 5.47923e-06 Force max component initial, final = 0.214372 5.23703e-06 Final line search alpha, max atom move = 1 5.23703e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.778 | 18.778 | 18.778 | 0.0 | 94.08 Neigh | 0.17099 | 0.17099 | 0.17099 | 0.0 | 0.86 Comm | 0.33293 | 0.33293 | 0.33293 | 0.0 | 1.67 Output | 0.020627 | 0.020627 | 0.020627 | 0.0 | 0.10 Modify | 0.0012889 | 0.0012889 | 0.0012889 | 0.0 | 0.01 Other | | 0.656 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 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 : 215057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215057 -215.23103 -215.23103 9.6748116 41.968168 -65.602011 52.658278 -215.23103 0 215100 -215.23132 -215.23132 -1.0026113 -2.1829819 0.15456318 -0.97941502 -215.23132 0 215200 -215.23133 -215.23133 -0.15883529 0.14951735 -0.467138 -0.15888523 -215.23133 0 215300 -215.23133 -215.23133 -0.2859094 -0.27231816 -0.53772296 -0.047687077 -215.23133 0 215400 -215.23133 -215.23133 -0.23476989 -0.073703758 -0.51488852 -0.11571739 -215.23133 0 215500 -215.23133 -215.23133 0.14761474 0.063560705 0.22452816 0.15475535 -215.23133 0 215600 -215.23133 -215.23133 0.01353349 0.018858073 0.0015136979 0.0202287 -215.23133 0 215700 -215.23133 -215.23133 0.039477001 0.067794663 0.041982683 0.0086536576 -215.23133 0 215800 -215.23133 -215.23133 0.0007734705 0.012058943 -0.0026732117 -0.0070653194 -215.23133 0 215900 -215.23133 -215.23133 -2.0215194e-05 3.607839e-05 0.00040973716 -0.00050646113 -215.23133 0 216000 -215.23133 -215.23133 8.3435129e-05 2.2782098e-05 -1.8444687e-05 0.00024596798 -215.23133 0 216095 -215.23133 -215.23133 1.2054427e-05 1.1543389e-05 6.3725428e-06 1.8247348e-05 -215.23133 0 Loop time of 42.4952 on 1 procs for 1038 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.231030889 -215.231328059 -215.231328059 Force two-norm initial, final = 0.294841 7.07829e-08 Force max component initial, final = 0.204122 5.67717e-08 Final line search alpha, max atom move = 1 5.67717e-08 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.482 | 39.482 | 39.482 | 0.0 | 92.91 Neigh | 0.40648 | 0.40648 | 0.40648 | 0.0 | 0.96 Comm | 0.83638 | 0.83638 | 0.83638 | 0.0 | 1.97 Output | 0.020914 | 0.020914 | 0.020914 | 0.0 | 0.05 Modify | 0.0027151 | 0.0027151 | 0.0027151 | 0.0 | 0.01 Other | | 1.747 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74950 ave 74950 max 74950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74950 Ave neighs/atom = 646.121 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 : 216095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216095 -215.19056 -215.19056 17.289032 17.875641 -59.608112 93.599568 -215.19056 0 216100 -215.19106 -215.19106 -20.137551 -38.617002 -3.6667781 -18.128874 -215.19106 0 216200 -215.19134 -215.19134 2.0683645 -2.2369259 6.8530067 1.5890127 -215.19134 0 216300 -215.19135 -215.19135 -0.19850055 -0.017662948 -0.39802934 -0.17980936 -215.19135 0 216400 -215.19135 -215.19135 -0.054983626 -0.12184932 -0.0064040746 -0.036697484 -215.19135 0 216500 -215.19135 -215.19135 0.0020584155 0.00033290298 0.002972007 0.0028703364 -215.19135 0 216600 -215.19135 -215.19135 0.00043860994 0.00025572971 0.00045932107 0.00060077904 -215.19135 0 216683 -215.19135 -215.19135 -7.2118564e-05 7.1131432e-05 0.00013968254 -0.00042716966 -215.19135 0 Loop time of 24.693 on 1 procs for 588 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.190556578 -215.191348077 -215.191348077 Force two-norm initial, final = 0.35558 1.43053e-06 Force max component initial, final = 0.291254 1.32901e-06 Final line search alpha, max atom move = 1 1.32901e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.531 | 22.531 | 22.531 | 0.0 | 91.25 Neigh | 0.77676 | 0.77676 | 0.77676 | 0.0 | 3.15 Comm | 0.37559 | 0.37559 | 0.37559 | 0.0 | 1.52 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0015736 | 0.0015736 | 0.0015736 | 0.0 | 0.01 Other | | 1.008 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216683 -215.13449 -215.13449 24.43689 -6.7627027 -52.019062 132.09243 -215.13449 0 216700 -215.13579 -215.13579 -9.1915852 -23.331113 23.868555 -28.112197 -215.13579 0 216800 -215.13596 -215.13596 1.2453923 -0.11579157 1.2066415 2.6453268 -215.13596 0 216900 -215.13598 -215.13598 0.45735554 0.89188186 0.071780638 0.40840411 -215.13598 0 217000 -215.13598 -215.13598 0.35960411 -0.0091545928 0.82840949 0.25955742 -215.13598 0 217100 -215.13598 -215.13598 0.1221891 0.29324043 0.23896713 -0.16564027 -215.13598 0 217200 -215.13598 -215.13598 0.0026629876 -0.0014460788 0.00035872012 0.0090763215 -215.13598 0 217300 -215.13598 -215.13598 -0.0067036132 -0.012037645 -0.01044727 0.0023740753 -215.13598 0 217400 -215.13598 -215.13598 0.00011440501 0.001570296 -0.0010111063 -0.00021597465 -215.13598 0 217430 -215.13598 -215.13598 -6.2905853e-06 -2.1087016e-05 -4.3050886e-05 4.5266146e-05 -215.13598 0 Loop time of 31.5499 on 1 procs for 747 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 = -215.134492713 -215.135984822 -215.135984822 Force two-norm initial, final = 0.451269 7.33409e-07 Force max component initial, final = 0.411076 1.51003e-07 Final line search alpha, max atom move = 0.5 7.55013e-08 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.677 | 28.677 | 28.677 | 0.0 | 90.89 Neigh | 1.2134 | 1.2134 | 1.2134 | 0.0 | 3.85 Comm | 0.46987 | 0.46987 | 0.46987 | 0.0 | 1.49 Output | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.00 Modify | 0.0019271 | 0.0019271 | 0.0019271 | 0.0 | 0.01 Other | | 1.187 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217430 -215.06613 -215.06613 30.310516 -29.852324 -43.906666 164.69054 -215.06613 0 217500 -215.06832 -215.06832 -0.026124847 -0.87568965 -0.11154773 0.90886284 -215.06832 0 217600 -215.06835 -215.06835 0.7891712 -0.47609112 1.6771238 1.1664809 -215.06835 0 217700 -215.06836 -215.06836 0.060507752 0.52868989 -0.22506063 -0.122106 -215.06836 0 217800 -215.06836 -215.06836 -0.1888915 -0.050133786 -0.31057839 -0.20596231 -215.06836 0 217900 -215.06836 -215.06836 0.00026578084 -0.0074592173 0.01744644 -0.0091898801 -215.06836 0 218000 -215.06836 -215.06836 0.00022192096 -0.00097946524 0.00042277825 0.0012224499 -215.06836 0 218026 -215.06836 -215.06836 0.00057425913 0.00049444771 0.0010384033 0.00018992642 -215.06836 0 Loop time of 25.3959 on 1 procs for 596 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.066133022 -215.068356844 -215.068356844 Force two-norm initial, final = 0.549777 5.48423e-06 Force max component initial, final = 0.512602 3.23297e-06 Final line search alpha, max atom move = 1 3.23297e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.722 | 22.722 | 22.722 | 0.0 | 89.47 Neigh | 1.1868 | 1.1868 | 1.1868 | 0.0 | 4.67 Comm | 0.58523 | 0.58523 | 0.58523 | 0.0 | 2.30 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.00 Modify | 0.022054 | 0.022054 | 0.022054 | 0.0 | 0.09 Other | | 0.8795 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 98 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218026 -214.98967 -214.98967 34.464921 -49.201249 -36.115622 188.71163 -214.98967 0 218100 -214.99242 -214.99242 0.048421736 -3.9425688 -0.59998907 4.6878231 -214.99242 0 218200 -214.99248 -214.99248 -0.057376197 -0.074289674 0.22499538 -0.32283429 -214.99248 0 218300 -214.99248 -214.99248 -0.069771777 -0.19794056 0.081791136 -0.093165903 -214.99248 0 218400 -214.99248 -214.99248 -0.012162077 0.0026129543 -0.023389752 -0.015709433 -214.99248 0 218500 -214.99248 -214.99248 -0.0033255973 -0.00042056474 0.0030985905 -0.012654818 -214.99248 0 218600 -214.99248 -214.99248 -0.00051508628 -0.0016732869 0.00089464464 -0.00076661656 -214.99248 0 218700 -214.99248 -214.99248 -2.7185571e-05 -5.2694981e-05 -5.297626e-06 -2.3564106e-05 -214.99248 0 218800 -214.99248 -214.99248 -3.5203133e-09 -2.9378382e-07 2.2516117e-07 5.8061713e-08 -214.99248 0 218900 -214.99248 -214.99248 -4.4409062e-10 -2.5240395e-10 -2.7954256e-09 1.7155576e-09 -214.99248 0 218933 -214.99248 -214.99248 -3.6142397e-09 -4.839904e-09 -3.5030753e-09 -2.4997397e-09 -214.99248 0 Loop time of 37.9017 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 = -214.989668794 -214.992478422 -214.992478422 Force two-norm initial, final = 0.629961 2.49021e-11 Force max component initial, final = 0.587483 1.50741e-11 Final line search alpha, max atom move = 1 1.50741e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.51 | 34.51 | 34.51 | 0.0 | 91.05 Neigh | 1.0504 | 1.0504 | 1.0504 | 0.0 | 2.77 Comm | 0.68211 | 0.68211 | 0.68211 | 0.0 | 1.80 Output | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.00 Modify | 0.0023293 | 0.0023293 | 0.0023293 | 0.0 | 0.01 Other | | 1.656 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 85 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218933 -214.90955 -214.90955 36.085393 -63.911919 -28.737313 200.90541 -214.90955 0 219000 -214.91257 -214.91257 0.10334757 -0.30187784 -0.40325161 1.0151722 -214.91257 0 219100 -214.91265 -214.91265 -0.054538218 0.19736608 -0.34990455 -0.011076179 -214.91265 0 219200 -214.91265 -214.91265 0.022614697 -0.18114172 0.10976801 0.13921781 -214.91265 0 219300 -214.91265 -214.91265 0.00045720725 0.00085038402 0.0017577384 -0.0012365007 -214.91265 0 219400 -214.91265 -214.91265 6.6035915e-05 -0.00012417342 6.4140877e-05 0.00025814029 -214.91265 0 219500 -214.91265 -214.91265 6.7994709e-07 2.6103101e-06 -1.2623797e-06 6.919109e-07 -214.91265 0 219600 -214.91265 -214.91265 3.5943606e-08 8.1745273e-08 1.3933719e-07 -1.1325165e-07 -214.91265 0 219671 -214.91265 -214.91265 -9.7624879e-09 -2.1955766e-08 2.15897e-08 -2.8921397e-08 -214.91265 0 Loop time of 31.1535 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 = energy tolerance Energy initial, next-to-last, final = -214.909547493 -214.912651246 -214.912651246 Force two-norm initial, final = 0.675646 1.33145e-10 Force max component initial, final = 0.625589 9.00339e-11 Final line search alpha, max atom move = 1 9.00339e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.167 | 28.167 | 28.167 | 0.0 | 90.41 Neigh | 1.1224 | 1.1224 | 1.1224 | 0.0 | 3.60 Comm | 0.54719 | 0.54719 | 0.54719 | 0.0 | 1.76 Output | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.00 Modify | 0.0018644 | 0.0018644 | 0.0018644 | 0.0 | 0.01 Other | | 1.315 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75054 ave 75054 max 75054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75054 Ave neighs/atom = 647.017 Neighbor list builds = 108 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219671 -214.82984 -214.82984 36.317733 -72.456265 -22.301355 203.71082 -214.82984 0 219700 -214.8327 -214.8327 -7.8844503 1.5678004 -14.279974 -10.941177 -214.8327 0 219800 -214.83291 -214.83291 1.1221541 3.258296 -3.1886714 3.2968378 -214.83291 0 219900 -214.83293 -214.83293 -0.66061725 -0.3835917 -1.1191591 -0.47910092 -214.83293 0 220000 -214.83293 -214.83293 -0.0085634487 -0.026927435 0.064037861 -0.062800772 -214.83293 0 220100 -214.83293 -214.83293 -0.2086958 -0.16345439 -0.36968995 -0.092943051 -214.83293 0 220200 -214.83293 -214.83293 -0.0015707388 -0.010332511 -0.0040603364 0.0096806307 -214.83293 0 220300 -214.83293 -214.83293 0.0041961717 0.00030461733 0.0045531231 0.0077307748 -214.83293 0 220400 -214.83293 -214.83293 -1.9852002e-05 0.0014699322 -0.00043718698 -0.0010923012 -214.83293 0 220465 -214.83293 -214.83293 1.743375e-08 -6.0691625e-08 -7.6731624e-08 1.897245e-07 -214.83293 0 Loop time of 33.3467 on 1 procs for 794 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 = -214.829839537 -214.83293055 -214.83293055 Force two-norm initial, final = 0.689922 1.8119e-09 Force max component initial, final = 0.634486 5.90784e-10 Final line search alpha, max atom move = 0.5 2.95392e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.134 | 30.134 | 30.134 | 0.0 | 90.37 Neigh | 1.1856 | 1.1856 | 1.1856 | 0.0 | 3.56 Comm | 0.54571 | 0.54571 | 0.54571 | 0.0 | 1.64 Output | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.00 Modify | 0.0021751 | 0.0021751 | 0.0021751 | 0.0 | 0.01 Other | | 1.479 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75034 ave 75034 max 75034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75034 Ave neighs/atom = 646.845 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220465 -214.75401 -214.75401 34.942762 -75.251918 -16.880129 196.96033 -214.75401 0 220500 -214.75662 -214.75662 -2.1756126 -4.623309 -1.2360141 -0.66751464 -214.75662 0 220600 -214.75681 -214.75681 1.4995525 3.9824121 0.64576681 -0.12952143 -214.75681 0 220700 -214.75682 -214.75682 0.36967384 -0.024460957 1.1840533 -0.050570833 -214.75682 0 220800 -214.75682 -214.75682 0.28528853 -0.44661208 -0.10918579 1.4116635 -214.75682 0 220900 -214.75683 -214.75683 0.13444595 0.4557421 -0.2539709 0.20156666 -214.75683 0 221000 -214.75683 -214.75683 0.053192786 -0.064471023 0.14804211 0.076007274 -214.75683 0 221100 -214.75683 -214.75683 0.028087062 0.1057743 0.093424543 -0.11493766 -214.75683 0 221200 -214.75683 -214.75683 0.0044132871 -0.0038383105 0.01076673 0.0063114416 -214.75683 0 221300 -214.75683 -214.75683 6.5798974e-05 -0.00019813234 -0.00032391758 0.00071944683 -214.75683 0 221395 -214.75683 -214.75683 -1.6479238e-07 -1.2341233e-06 1.0531726e-06 -3.1342641e-07 -214.75683 0 Loop time of 38.8435 on 1 procs for 930 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.754012036 -214.756825599 -214.756825599 Force two-norm initial, final = 0.671174 2.01534e-08 Force max component initial, final = 0.613621 3.84688e-09 Final line search alpha, max atom move = 1 3.84688e-09 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.513 | 35.513 | 35.513 | 0.0 | 91.43 Neigh | 1.2788 | 1.2788 | 1.2788 | 0.0 | 3.29 Comm | 0.52009 | 0.52009 | 0.52009 | 0.0 | 1.34 Output | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.00 Modify | 0.02287 | 0.02287 | 0.02287 | 0.0 | 0.06 Other | | 1.508 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221395 -214.68486 -214.68486 31.930148 -73.513126 -12.473353 181.77692 -214.68486 0 221400 -214.6864 -214.6864 -28.111048 -3.1586391 -50.43099 -30.743513 -214.6864 0 221500 -214.68718 -214.68718 3.115641 3.7794829 2.7179366 2.8495035 -214.68718 0 221600 -214.68721 -214.68721 -0.47015413 -0.7060488 -1.0129542 0.30854062 -214.68721 0 221700 -214.68721 -214.68721 -0.1671377 -0.057015738 0.068797794 -0.51319514 -214.68721 0 221800 -214.68721 -214.68721 0.037867423 -0.10948764 0.23101899 -0.0079290861 -214.68721 0 221900 -214.68721 -214.68721 -0.035115649 -0.039282431 -0.075734098 0.0096695815 -214.68721 0 222000 -214.68721 -214.68721 0.00041454445 0.007537821 0.0034857899 -0.0097799775 -214.68721 0 222016 -214.68721 -214.68721 0.0019889068 -0.0022323561 -0.0091746364 0.017373713 -214.68721 0 Loop time of 26.2357 on 1 procs for 621 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.684863905 -214.687211436 -214.687211436 Force two-norm initial, final = 0.623284 7.27854e-05 Force max component initial, final = 0.566464 5.41314e-05 Final line search alpha, max atom move = 1 5.41314e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.708 | 23.708 | 23.708 | 0.0 | 90.37 Neigh | 1.1546 | 1.1546 | 1.1546 | 0.0 | 4.40 Comm | 0.3337 | 0.3337 | 0.3337 | 0.0 | 1.27 Output | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.00 Modify | 0.0016642 | 0.0016642 | 0.0016642 | 0.0 | 0.01 Other | | 1.037 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222016 -214.62453 -214.62453 28.386225 -66.913645 -8.9024102 160.97473 -214.62453 0 222100 -214.62628 -214.62628 1.6250133 1.1373362 2.409223 1.3284806 -214.62628 0 222200 -214.62632 -214.62632 -0.3224718 -1.9787559 1.3620261 -0.35068554 -214.62632 0 222300 -214.62633 -214.62633 -0.17931056 -0.15869286 0.25055676 -0.62979558 -214.62633 0 222400 -214.62633 -214.62633 -0.0060792793 0.010975206 -0.044048358 0.014835314 -214.62633 0 222500 -214.62633 -214.62633 0.0033987473 0.011844885 -0.0035706261 0.001921983 -214.62633 0 222600 -214.62633 -214.62633 -6.0574913e-05 -0.0010223842 0.00043726627 0.00040339317 -214.62633 0 222700 -214.62633 -214.62633 -0.0038947821 -0.00040457934 -0.0041720567 -0.0071077102 -214.62633 0 222794 -214.62633 -214.62633 3.2793057e-07 7.2340843e-07 4.1282717e-07 -1.524439e-07 -214.62633 0 Loop time of 32.0789 on 1 procs for 778 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 = -214.62452939 -214.62632725 -214.62632725 Force two-norm initial, final = 0.553587 4.69833e-08 Force max component initial, final = 0.501761 1.0279e-08 Final line search alpha, max atom move = 0.5 5.13948e-09 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.319 | 29.319 | 29.319 | 0.0 | 91.40 Neigh | 0.79514 | 0.79514 | 0.79514 | 0.0 | 2.48 Comm | 0.51559 | 0.51559 | 0.51559 | 0.0 | 1.61 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.042763 | 0.042763 | 0.042763 | 0.0 | 0.13 Other | | 1.406 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222794 -214.57463 -214.57463 23.457211 -57.277707 -6.1086761 133.75802 -214.57463 0 222800 -214.57545 -214.57545 0.7671105 3.0449996 -0.095444161 -0.64822391 -214.57545 0 222900 -214.57586 -214.57586 0.61623333 0.71976613 -1.601956 2.7308899 -214.57586 0 223000 -214.57586 -214.57586 0.051222479 -0.096184867 0.03536488 0.21448743 -214.57586 0 223100 -214.57586 -214.57586 -0.029363816 -0.11761743 0.14006907 -0.11054309 -214.57586 0 223200 -214.57586 -214.57586 0.0038430113 -0.044687781 0.044025216 0.012191599 -214.57586 0 223300 -214.57586 -214.57586 0.0026362501 0.00069669783 0.0032542744 0.003957778 -214.57586 0 223400 -214.57586 -214.57586 5.7181483e-05 -0.00026993449 0.00028937397 0.00015210498 -214.57586 0 223500 -214.57586 -214.57586 -3.1978222e-06 -3.3629272e-06 -3.5365372e-06 -2.6940022e-06 -214.57586 0 223600 -214.57586 -214.57586 1.5608619e-08 1.9095831e-08 3.3452387e-08 -5.7223613e-09 -214.57586 0 223700 -214.57586 -214.57586 -2.5330676e-09 -4.0425882e-10 -2.2032593e-09 -4.9916846e-09 -214.57586 0 223777 -214.57586 -214.57586 3.6188525e-10 3.1200902e-10 7.0475481e-10 6.8891927e-11 -214.57586 0 Loop time of 40.3379 on 1 procs for 983 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.574629675 -214.575863488 -214.575863488 Force two-norm initial, final = 0.461851 2.51989e-12 Force max component initial, final = 0.417018 2.19749e-12 Final line search alpha, max atom move = 1 2.19749e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.203 | 37.203 | 37.203 | 0.0 | 92.23 Neigh | 0.73858 | 0.73858 | 0.73858 | 0.0 | 1.83 Comm | 0.79739 | 0.79739 | 0.79739 | 0.0 | 1.98 Output | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.00 Modify | 0.023029 | 0.023029 | 0.023029 | 0.0 | 0.06 Other | | 1.576 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 65 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223777 -214.53628 -214.53628 17.984279 -45.19276 -4.0864974 103.23209 -214.53628 0 223800 -214.53693 -214.53693 -6.8129167 -4.7422608 -10.094373 -5.6021165 -214.53693 0 223900 -214.53701 -214.53701 -1.3023285 -1.1604761 -3.8459127 1.0994033 -214.53701 0 224000 -214.53702 -214.53702 -0.03140926 -0.039647059 -0.02696573 -0.027614991 -214.53702 0 224100 -214.53702 -214.53702 0.11399818 0.027972837 0.19956669 0.11445501 -214.53702 0 224200 -214.53702 -214.53702 0.00057279504 0.00056676909 0.00058310147 0.00056851457 -214.53702 0 224300 -214.53702 -214.53702 6.0933674e-07 1.529893e-05 -1.3518232e-05 4.7312857e-08 -214.53702 0 224400 -214.53702 -214.53702 7.7251692e-08 1.4597312e-06 9.0097712e-08 -1.3180739e-06 -214.53702 0 Loop time of 25.7295 on 1 procs for 623 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.536284014 -214.537015358 -214.537015358 Force two-norm initial, final = 0.3576 6.18644e-09 Force max component initial, final = 0.321908 4.55313e-09 Final line search alpha, max atom move = 1 4.55313e-09 Iterations, force evaluations = 623 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.458 | 23.458 | 23.458 | 0.0 | 91.17 Neigh | 0.74028 | 0.74028 | 0.74028 | 0.0 | 2.88 Comm | 0.51652 | 0.51652 | 0.51652 | 0.0 | 2.01 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.0016217 | 0.0016217 | 0.0016217 | 0.0 | 0.01 Other | | 1.013 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74698 ave 74698 max 74698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74698 Ave neighs/atom = 643.948 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224400 -214.51026 -214.51026 12.310795 -31.091949 -2.18385 70.208185 -214.51026 0 224500 -214.51059 -214.51059 0.091448479 -0.68548876 0.53478135 0.42505285 -214.51059 0 224600 -214.5106 -214.5106 0.13979298 0.24528226 -0.15584191 0.32993859 -214.5106 0 224700 -214.5106 -214.5106 0.080840383 0.18818938 0.047673427 0.0066583421 -214.5106 0 224800 -214.5106 -214.5106 0.005443843 0.022956248 -0.027900639 0.02127592 -214.5106 0 224900 -214.5106 -214.5106 0.019229586 0.020208837 0.015713945 0.021765977 -214.5106 0 224970 -214.5106 -214.5106 0.0044677701 0.0044252403 0.0050084936 0.0039695765 -214.5106 0 Loop time of 23.3506 on 1 procs for 570 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.510255136 -214.510595681 -214.510595681 Force two-norm initial, final = 0.243629 2.45211e-05 Force max component initial, final = 0.218961 1.56212e-05 Final line search alpha, max atom move = 1 1.56212e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.629 | 21.629 | 21.629 | 0.0 | 92.63 Neigh | 0.45185 | 0.45185 | 0.45185 | 0.0 | 1.94 Comm | 0.42177 | 0.42177 | 0.42177 | 0.0 | 1.81 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.0015023 | 0.0015023 | 0.0015023 | 0.0 | 0.01 Other | | 0.8465 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74666 ave 74666 max 74666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74666 Ave neighs/atom = 643.672 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224970 -214.49702 -214.49702 6.555094 -15.658304 -0.72718881 36.050774 -214.49702 0 225000 -214.49711 -214.49711 0.069719752 0.43437705 0.015023521 -0.24024131 -214.49711 0 225100 -214.49711 -214.49711 -0.089130025 -0.038130846 0.083692559 -0.31295179 -214.49711 0 225200 -214.49711 -214.49711 -0.087382625 -0.25927051 -0.18193297 0.1790556 -214.49711 0 225300 -214.49711 -214.49711 0.20101967 0.18485729 0.18560842 0.23259329 -214.49711 0 225400 -214.49711 -214.49711 0.00033882049 0.001134654 0.0030712671 -0.0031894596 -214.49711 0 225500 -214.49711 -214.49711 0.00013420715 -0.00053544807 0.00017566545 0.00076240406 -214.49711 0 225600 -214.49711 -214.49711 7.7901788e-06 7.4771164e-07 -1.3599039e-06 2.3982729e-05 -214.49711 0 225700 -214.49711 -214.49711 1.8931927e-07 6.6793492e-07 -2.9476594e-07 1.9478884e-07 -214.49711 0 225800 -214.49711 -214.49711 -7.6056238e-09 2.220338e-08 -4.0184867e-08 -4.8353837e-09 -214.49711 0 225884 -214.49711 -214.49711 2.415146e-11 -1.7295079e-10 5.9914585e-10 -3.5374068e-10 -214.49711 0 Loop time of 36.9121 on 1 procs for 914 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.497020769 -214.497114588 -214.497114588 Force two-norm initial, final = 0.124781 5.40801e-12 Force max component initial, final = 0.112444 1.86883e-12 Final line search alpha, max atom move = 1 1.86883e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.357 | 34.357 | 34.357 | 0.0 | 93.08 Neigh | 0.23968 | 0.23968 | 0.23968 | 0.0 | 0.65 Comm | 0.62511 | 0.62511 | 0.62511 | 0.0 | 1.69 Output | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.00 Modify | 0.0024502 | 0.0024502 | 0.0024502 | 0.0 | 0.01 Other | | 1.687 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74646 ave 74646 max 74646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74646 Ave neighs/atom = 643.5 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225884 -214.49681 -214.49681 0.0039243785 -0.63166273 -0.014701826 0.65813769 -214.49681 0 225900 -214.49682 -214.49682 0.13894684 0.13584107 0.15690853 0.12409092 -214.49682 0 226000 -214.49682 -214.49682 0.050246837 0.083091764 -0.10025207 0.16790082 -214.49682 0 226100 -214.49682 -214.49682 -0.00039491268 -0.0035877547 0.0055418274 -0.0031388107 -214.49682 0 226108 -214.49682 -214.49682 -0.00033159049 -0.0034793703 0.00051445292 0.0019701459 -214.49682 0 Loop time of 9.00865 on 1 procs for 224 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.496811457 -214.496817821 -214.496817821 Force two-norm initial, final = 0.00674831 2.36e-05 Force max component initial, final = 0.00232702 1.0853e-05 Final line search alpha, max atom move = 1 1.0853e-05 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5697 | 8.5697 | 8.5697 | 0.0 | 95.13 Neigh | 0.024348 | 0.024348 | 0.024348 | 0.0 | 0.27 Comm | 0.081782 | 0.081782 | 0.081782 | 0.0 | 0.91 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.01 Other | | 0.3321 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74634 ave 74634 max 74634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74634 Ave neighs/atom = 643.397 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226108 -214.50962 -214.50962 -5.8659212 14.989426 1.1118362 -33.699026 -214.50962 0 226200 -214.50971 -214.50971 0.45650009 0.31612967 1.2337956 -0.18042499 -214.50971 0 226300 -214.50971 -214.50971 0.55559351 0.28262179 0.69712344 0.68703529 -214.50971 0 226400 -214.50971 -214.50971 -0.19561587 -0.53467595 -0.21139389 0.15922222 -214.50971 0 226500 -214.50971 -214.50971 0.10356135 0.16744083 0.01161094 0.13163229 -214.50971 0 226600 -214.50971 -214.50971 -0.013188298 0.015688441 -0.071494146 0.016240811 -214.50971 0 226700 -214.50971 -214.50971 5.0947013e-07 -4.145933e-05 8.9785576e-05 -4.6797836e-05 -214.50971 0 226800 -214.50971 -214.50971 1.8233095e-05 -4.3534061e-06 3.104137e-05 2.8011322e-05 -214.50971 0 226852 -214.50971 -214.50971 9.7146424e-09 -5.066519e-08 -3.1147115e-08 1.1095623e-07 -214.50971 0 Loop time of 30.1332 on 1 procs for 744 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -214.509623624 -214.509708551 -214.509708551 Force two-norm initial, final = 0.117159 4.61256e-09 Force max component initial, final = 0.105115 1.00029e-09 Final line search alpha, max atom move = 0.5 5.00144e-10 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.138 | 28.138 | 28.138 | 0.0 | 93.38 Neigh | 0.37396 | 0.37396 | 0.37396 | 0.0 | 1.24 Comm | 0.626 | 0.626 | 0.626 | 0.0 | 2.08 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.0020037 | 0.0020037 | 0.0020037 | 0.0 | 0.01 Other | | 0.9927 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74618 ave 74618 max 74618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74618 Ave neighs/atom = 643.259 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 : 226852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226852 -214.53525 -214.53525 -11.845256 29.354214 2.4383199 -67.328302 -214.53525 0 226900 -214.53556 -214.53556 -4.2935631 0.26162898 -9.1740143 -3.9683039 -214.53556 0 227000 -214.53557 -214.53557 0.021634222 -0.0093419446 0.0014886357 0.072755975 -214.53557 0 227100 -214.53557 -214.53557 0.0048213018 -0.016057355 0.025986722 0.0045345386 -214.53557 0 227200 -214.53557 -214.53557 0.00013679673 0.00028589866 0.00021445796 -8.9966421e-05 -214.53557 0 227238 -214.53557 -214.53557 -2.8802722e-05 5.3132824e-05 0.0003018831 -0.00044142409 -214.53557 0 Loop time of 15.7699 on 1 procs for 386 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.53524781 -214.535569205 -214.535569205 Force two-norm initial, final = 0.233089 1.71101e-06 Force max component initial, final = 0.210002 1.3769e-06 Final line search alpha, max atom move = 1 1.3769e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.551 | 14.551 | 14.551 | 0.0 | 92.27 Neigh | 0.26358 | 0.26358 | 0.26358 | 0.0 | 1.67 Comm | 0.27714 | 0.27714 | 0.27714 | 0.0 | 1.76 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.01 Other | | 0.6768 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74658 ave 74658 max 74658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74658 Ave neighs/atom = 643.603 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227238 -214.5732 -214.5732 -16.971569 42.94854 4.4835256 -98.346771 -214.5732 0 227300 -214.57385 -214.57385 -2.2706277 -2.5972851 -3.2917789 -0.92281922 -214.57385 0 227400 -214.57389 -214.57389 -2.5273129 -1.1368188 -2.0019113 -4.4432084 -214.57389 0 227500 -214.57389 -214.57389 1.2849484 0.65559635 1.1292459 2.0700029 -214.57389 0 227600 -214.5739 -214.5739 0.00058736657 -0.045814123 -0.0049176676 0.052493891 -214.5739 0 227700 -214.5739 -214.5739 -0.078930772 -0.092133575 -0.022372526 -0.12228621 -214.5739 0 227800 -214.5739 -214.5739 -5.1015694e-06 0.001054674 0.00077763944 -0.0018476181 -214.5739 0 227900 -214.5739 -214.5739 -0.0018770052 -0.001809246 -0.0019854544 -0.0018363152 -214.5739 0 227907 -214.5739 -214.5739 0.0011908423 0.00036104925 0.0020424333 0.0011690445 -214.5739 0 Loop time of 28.4563 on 1 procs for 669 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.573203847 -214.573895755 -214.573895755 Force two-norm initial, final = 0.340647 7.497e-06 Force max component initial, final = 0.30672 6.36926e-06 Final line search alpha, max atom move = 1 6.36926e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.26 | 25.26 | 25.26 | 0.0 | 88.77 Neigh | 1.4604 | 1.4604 | 1.4604 | 0.0 | 5.13 Comm | 0.55103 | 0.55103 | 0.55103 | 0.0 | 1.94 Output | 0.020804 | 0.020804 | 0.020804 | 0.0 | 0.07 Modify | 0.0016813 | 0.0016813 | 0.0016813 | 0.0 | 0.01 Other | | 1.162 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74710 ave 74710 max 74710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74710 Ave neighs/atom = 644.052 Neighbor list builds = 126 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227907 -214.62272 -214.62272 -22.666724 53.858989 6.0765423 -127.9357 -214.62272 0 228000 -214.62388 -214.62388 -5.7341302 -6.6097236 -3.3555393 -7.2371278 -214.62388 0 228100 -214.62389 -214.62389 0.64464465 0.83570375 0.4061622 0.69206801 -214.62389 0 228200 -214.62389 -214.62389 0.16520816 0.20771187 0.16734608 0.12056654 -214.62389 0 228300 -214.62389 -214.62389 -0.03721273 -0.04082185 -0.037783107 -0.033033232 -214.62389 0 228400 -214.62389 -214.62389 0.018245599 0.016346284 -0.043418876 0.08180939 -214.62389 0 228500 -214.62389 -214.62389 0.014979087 0.01357275 0.0053687066 0.025995806 -214.62389 0 228574 -214.62389 -214.62389 0.0021734277 0.0051556062 -0.0074183112 0.0087829879 -214.62389 0 Loop time of 27.7079 on 1 procs for 667 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.622718851 -214.623891864 -214.623891864 Force two-norm initial, final = 0.440582 5.76323e-05 Force max component initial, final = 0.398944 2.73912e-05 Final line search alpha, max atom move = 1 2.73912e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.353 | 25.353 | 25.353 | 0.0 | 91.50 Neigh | 0.83712 | 0.83712 | 0.83712 | 0.0 | 3.02 Comm | 0.57581 | 0.57581 | 0.57581 | 0.0 | 2.08 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.038496 | 0.038496 | 0.038496 | 0.0 | 0.14 Other | | 0.9032 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74766 ave 74766 max 74766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74766 Ave neighs/atom = 644.534 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228574 -214.68267 -214.68267 -26.747986 62.957856 8.6460178 -151.84783 -214.68267 0 228600 -214.68418 -214.68418 17.162598 9.561203 22.793741 19.13285 -214.68418 0 228700 -214.68437 -214.68437 -3.2170532 -2.481224 -5.2054981 -1.9644373 -214.68437 0 228800 -214.68437 -214.68437 0.33334347 -0.05727004 1.6472845 -0.58998401 -214.68437 0 228900 -214.68438 -214.68438 0.12057513 0.21063985 0.033539736 0.11754581 -214.68438 0 229000 -214.68438 -214.68438 -0.15024825 -0.15205693 -0.054480636 -0.24420717 -214.68438 0 229100 -214.68438 -214.68438 -0.0013986502 -0.0010840634 0.0017301515 -0.0048420387 -214.68438 0 229200 -214.68438 -214.68438 2.4045102e-06 6.4735657e-05 -3.5832657e-05 -2.1689469e-05 -214.68438 0 229300 -214.68438 -214.68438 -3.2762648e-08 -5.841113e-08 -2.2734931e-08 -1.7141882e-08 -214.68438 0 229400 -214.68438 -214.68438 -3.8197543e-09 -2.5560548e-09 -4.1002777e-09 -4.8029305e-09 -214.68438 0 229440 -214.68438 -214.68438 8.554294e-10 5.9713857e-10 1.4817364e-09 4.8741318e-10 -214.68438 0 Loop time of 37.214 on 1 procs for 866 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 = -214.682671206 -214.684375851 -214.684375851 Force two-norm initial, final = 0.522086 1.03808e-11 Force max component initial, final = 0.473421 4.61896e-12 Final line search alpha, max atom move = 1 4.61896e-12 Iterations, force evaluations = 866 1731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.983 | 33.983 | 33.983 | 0.0 | 91.32 Neigh | 1.1266 | 1.1266 | 1.1266 | 0.0 | 3.03 Comm | 0.59007 | 0.59007 | 0.59007 | 0.0 | 1.59 Output | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.00 Modify | 0.002389 | 0.002389 | 0.002389 | 0.0 | 0.01 Other | | 1.511 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 Neighbor list builds = 105 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229440 -214.75146 -214.75146 -30.381076 68.959776 11.668971 -171.77198 -214.75146 0 229500 -214.75361 -214.75361 2.0111603 -6.4299399 14.374918 -1.9114974 -214.75361 0 229600 -214.75369 -214.75369 0.24575875 0.26988206 0.37999556 0.087398625 -214.75369 0 229700 -214.75369 -214.75369 -0.490634 -0.64520681 -0.64805118 -0.17864399 -214.75369 0 229800 -214.75369 -214.75369 0.01618036 0.018172759 0.051452552 -0.021084232 -214.75369 0 229900 -214.75369 -214.75369 0.023155341 0.03557132 0.027345356 0.0065493465 -214.75369 0 229942 -214.75369 -214.75369 0.0012537974 -0.0069585548 0.0057146813 0.0050052657 -214.75369 0 Loop time of 22.2958 on 1 procs for 502 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 = -214.751460137 -214.753686565 -214.753686565 Force two-norm initial, final = 0.588277 3.27205e-05 Force max component initial, final = 0.535422 2.16796e-05 Final line search alpha, max atom move = 1 2.16796e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.957 | 19.957 | 19.957 | 0.0 | 89.51 Neigh | 0.75089 | 0.75089 | 0.75089 | 0.0 | 3.37 Comm | 0.49203 | 0.49203 | 0.49203 | 0.0 | 2.21 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.021813 | 0.021813 | 0.021813 | 0.0 | 0.10 Other | | 1.074 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229942 -214.82694 -214.82694 -32.925431 70.684647 15.792148 -185.25309 -214.82694 0 230000 -214.82941 -214.82941 -1.1415963 -0.53585198 3.567262 -6.4561989 -214.82941 0 230100 -214.82955 -214.82955 -1.6921232 1.0796222 -1.8133483 -4.3426433 -214.82955 0 230200 -214.8296 -214.8296 -0.20428543 -0.035171837 -0.31855427 -0.25913019 -214.8296 0 230300 -214.8296 -214.8296 -0.14074226 -0.35377215 -0.22232811 0.15387347 -214.8296 0 230400 -214.8296 -214.8296 0.014395137 0.013399672 0.0072362689 0.022549472 -214.8296 0 230500 -214.8296 -214.8296 0.00014354193 -2.6828143e-05 0.00026717647 0.00019027746 -214.8296 0 230600 -214.8296 -214.8296 3.6484837e-05 8.2217739e-05 7.7741108e-06 1.9462661e-05 -214.8296 0 230657 -214.8296 -214.8296 -1.0418571e-06 1.834403e-05 -9.8213962e-06 -1.1648205e-05 -214.8296 0 Loop time of 32.0181 on 1 procs for 715 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 = -214.826936557 -214.829600083 -214.829600083 Force two-norm initial, final = 0.631066 8.56881e-08 Force max component initial, final = 0.577303 5.71353e-08 Final line search alpha, max atom move = 1 5.71353e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.749 | 27.749 | 27.749 | 0.0 | 86.67 Neigh | 2.4304 | 2.4304 | 2.4304 | 0.0 | 7.59 Comm | 0.77876 | 0.77876 | 0.77876 | 0.0 | 2.43 Output | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.00 Modify | 0.0020409 | 0.0020409 | 0.0020409 | 0.0 | 0.01 Other | | 1.057 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75038 ave 75038 max 75038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75038 Ave neighs/atom = 646.879 Neighbor list builds = 202 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230657 -214.90633 -214.90633 -33.890583 68.477509 20.962906 -191.11217 -214.90633 0 230700 -214.90896 -214.90896 -6.2090874 -10.52044 -7.5419479 -0.56487446 -214.90896 0 230800 -214.90923 -214.90923 1.730702 2.7782977 2.5053166 -0.091508324 -214.90923 0 230900 -214.90926 -214.90926 -0.066902343 -0.0040757272 -0.052567263 -0.14406404 -214.90926 0 231000 -214.90926 -214.90926 -0.078691544 -0.10506429 -0.13802009 0.0070097547 -214.90926 0 231100 -214.90926 -214.90926 0.14008915 0.2421492 0.075871919 0.10224633 -214.90926 0 231200 -214.90926 -214.90926 0.030667716 0.021301839 0.078906062 -0.008204753 -214.90926 0 231300 -214.90926 -214.90926 0.0047540402 0.0092369252 0.00048881561 0.0045363799 -214.90926 0 231400 -214.90926 -214.90926 2.2738025e-06 -0.00053555933 -0.00088204252 0.0014244233 -214.90926 0 231434 -214.90926 -214.90926 1.6857026e-07 -6.084544e-06 -1.2920386e-05 1.9510641e-05 -214.90926 0 Loop time of 33.0335 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -214.906334572 -214.909260541 -214.909260541 Force two-norm initial, final = 0.647707 1.20009e-07 Force max component initial, final = 0.595408 6.07995e-08 Final line search alpha, max atom move = 0.5 3.03998e-08 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.552 | 29.552 | 29.552 | 0.0 | 89.46 Neigh | 1.7541 | 1.7541 | 1.7541 | 0.0 | 5.31 Comm | 0.50431 | 0.50431 | 0.50431 | 0.0 | 1.53 Output | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.00 Modify | 0.0021265 | 0.0021265 | 0.0021265 | 0.0 | 0.01 Other | | 1.221 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75066 ave 75066 max 75066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75066 Ave neighs/atom = 647.121 Neighbor list builds = 147 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231434 -214.98622 -214.98622 -34.095016 60.376241 26.707774 -189.36906 -214.98622 0 231500 -214.98899 -214.98899 4.4118676 8.1882617 5.7580645 -0.71072333 -214.98899 0 231600 -214.98917 -214.98917 0.19020424 0.24546732 -0.10644423 0.43158963 -214.98917 0 231700 -214.98918 -214.98918 0.023876325 0.17099639 -0.23169761 0.1323302 -214.98918 0 231800 -214.98918 -214.98918 -0.0041766403 0.051697165 0.013630071 -0.077857157 -214.98918 0 231900 -214.98918 -214.98918 0.026238166 -0.030958025 0.045194301 0.064478223 -214.98918 0 232000 -214.98918 -214.98918 -0.077661941 -0.10905744 -0.018141428 -0.10578696 -214.98918 0 232100 -214.98918 -214.98918 0.0064819519 0.021575342 0.052111974 -0.05424146 -214.98918 0 232200 -214.98918 -214.98918 0.0028180246 0.002208374 0.003192641 0.0030530589 -214.98918 0 232300 -214.98918 -214.98918 0.0011516289 -0.00082170429 0.0032270857 0.0010495053 -214.98918 0 232400 -214.98918 -214.98918 0.00040289623 0.00053862613 0.00015073756 0.00051932501 -214.98918 0 232432 -214.98918 -214.98918 0.0010035198 -0.0014008886 0.00040591372 0.0040055344 -214.98918 0 Loop time of 42.0318 on 1 procs for 998 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.986223841 -214.989176053 -214.989176053 Force two-norm initial, final = 0.636674 1.3441e-05 Force max component initial, final = 0.589825 1.24791e-05 Final line search alpha, max atom move = 1 1.24791e-05 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.011 | 38.011 | 38.011 | 0.0 | 90.43 Neigh | 1.6741 | 1.6741 | 1.6741 | 0.0 | 3.98 Comm | 0.78577 | 0.78577 | 0.78577 | 0.0 | 1.87 Output | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.00 Modify | 0.0026369 | 0.0026369 | 0.0026369 | 0.0 | 0.01 Other | | 1.557 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 150 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232432 -215.06264 -215.06264 -32.351771 47.546785 33.736058 -178.33816 -215.06264 0 232500 -215.06523 -215.06523 6.373554 14.754736 -0.44326908 4.8091954 -215.06523 0 232600 -215.06531 -215.06531 -0.2927303 -3.9590299 1.5442867 1.5365522 -215.06531 0 232700 -215.06532 -215.06532 0.29013205 0.56471642 0.73077183 -0.4250921 -215.06532 0 232800 -215.06532 -215.06532 0.18252041 -0.92158406 1.0931728 0.37597249 -215.06532 0 232900 -215.06533 -215.06533 -0.027706662 -0.055907686 -0.025152689 -0.0020596122 -215.06533 0 233000 -215.06533 -215.06533 0.00055123767 7.0931009e-05 0.00091227922 0.00067050279 -215.06533 0 233100 -215.06533 -215.06533 4.6950369e-05 1.2591613e-06 7.8957462e-06 0.0001316962 -215.06533 0 233200 -215.06533 -215.06533 1.1820209e-05 1.421017e-05 1.720722e-05 4.0432369e-06 -215.06533 0 233295 -215.06533 -215.06533 -1.334585e-08 6.9641521e-09 -5.6967415e-08 9.9657138e-09 -215.06533 0 Loop time of 36.1676 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.062638192 -215.065325085 -215.065325085 Force two-norm initial, final = 0.595837 1.82876e-10 Force max component initial, final = 0.555326 1.77344e-10 Final line search alpha, max atom move = 1 1.77344e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.896 | 32.896 | 32.896 | 0.0 | 90.95 Neigh | 1.2797 | 1.2797 | 1.2797 | 0.0 | 3.54 Comm | 0.70184 | 0.70184 | 0.70184 | 0.0 | 1.94 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.0023506 | 0.0023506 | 0.0023506 | 0.0 | 0.01 Other | | 1.287 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233295 -215.13125 -215.13125 -28.805714 29.868085 41.150213 -157.43544 -215.13125 0 233300 -215.1326 -215.1326 -2.8181846 7.055609 -0.037722472 -15.47244 -215.1326 0 233400 -215.1334 -215.1334 -0.42173917 0.43057861 -2.579708 0.88391182 -215.1334 0 233500 -215.13341 -215.13341 0.32349689 1.3605412 -0.088266607 -0.30178392 -215.13341 0 233600 -215.13341 -215.13341 -0.0053517536 -1.2428831 -0.50049434 1.7273222 -215.13341 0 233700 -215.13341 -215.13341 0.40973631 -0.055298012 0.55410844 0.73039852 -215.13341 0 233800 -215.13342 -215.13342 -0.073501275 -0.32356039 0.17234568 -0.069289122 -215.13342 0 233900 -215.13342 -215.13342 -0.00010403026 -0.034749858 0.03679929 -0.0023615224 -215.13342 0 234000 -215.13342 -215.13342 0.0002353812 -0.00047167407 0.00092435896 0.00025345871 -215.13342 0 234100 -215.13342 -215.13342 -0.00013284005 5.486419e-05 6.5578965e-05 -0.00051896332 -215.13342 0 234200 -215.13342 -215.13342 -2.3876008e-07 -3.2975718e-06 8.0927803e-07 1.7720136e-06 -215.13342 0 234239 -215.13342 -215.13342 3.074313e-06 -2.5425727e-06 -6.3982385e-06 1.816375e-05 -215.13342 0 Loop time of 39.2759 on 1 procs for 944 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.131252979 -215.133415217 -215.133415217 Force two-norm initial, final = 0.525539 6.06244e-08 Force max component initial, final = 0.490125 5.6561e-08 Final line search alpha, max atom move = 1 5.6561e-08 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.802 | 35.802 | 35.802 | 0.0 | 91.16 Neigh | 1.1531 | 1.1531 | 1.1531 | 0.0 | 2.94 Comm | 0.67552 | 0.67552 | 0.67552 | 0.0 | 1.72 Output | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.00 Modify | 0.0025251 | 0.0025251 | 0.0025251 | 0.0 | 0.01 Other | | 1.642 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 105 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234239 -215.18794 -215.18794 -23.451834 8.3643356 49.279422 -127.99926 -215.18794 0 234300 -215.18929 -215.18929 1.5247449 2.622755 1.6740332 0.27744657 -215.18929 0 234400 -215.1894 -215.1894 -2.6376387 -2.7783827 -3.4847664 -1.649767 -215.1894 0 234500 -215.18941 -215.18941 -0.44715574 -1.0018453 0.86797063 -1.2075926 -215.18941 0 234600 -215.18941 -215.18941 -0.018341358 -0.022401729 -0.018649484 -0.013972862 -215.18941 0 234700 -215.18941 -215.18941 0.14990116 0.14327577 0.18837375 0.11805396 -215.18941 0 234800 -215.18941 -215.18941 -0.0030230704 0.0015778567 -0.0022144907 -0.0084325772 -215.18941 0 234900 -215.18941 -215.18941 0.013165153 0.017208905 0.015470667 0.0068158872 -215.18941 0 235000 -215.18941 -215.18941 -0.0010985655 -0.0014481843 -0.0010357999 -0.00081171239 -215.18941 0 235100 -215.18941 -215.18941 -0.00015082081 0.00053297111 -0.00097589351 -9.5400384e-06 -215.18941 0 235200 -215.18941 -215.18941 -7.4232819e-07 -2.2820719e-06 1.4888583e-07 -9.3798516e-08 -215.18941 0 235250 -215.18941 -215.18941 -2.7097523e-07 1.4401627e-06 1.7567288e-06 -4.0098172e-06 -215.18941 0 Loop time of 42.6575 on 1 procs for 1011 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.187943094 -215.189412605 -215.189412605 Force two-norm initial, final = 0.436261 1.99049e-08 Force max component initial, final = 0.398404 1.24835e-08 Final line search alpha, max atom move = 1 1.24835e-08 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.285 | 38.285 | 38.285 | 0.0 | 89.75 Neigh | 1.7266 | 1.7266 | 1.7266 | 0.0 | 4.05 Comm | 0.67742 | 0.67742 | 0.67742 | 0.0 | 1.59 Output | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.00 Modify | 0.023066 | 0.023066 | 0.023066 | 0.0 | 0.05 Other | | 1.945 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 150 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235250 -215.22933 -215.22933 -16.843264 -15.368764 57.392668 -92.553695 -215.22933 0 235300 -215.23009 -215.23009 -1.0259134 2.7390155 -2.2350286 -3.5817272 -215.23009 0 235400 -215.23013 -215.23013 0.31762401 0.13968665 0.43844727 0.3747381 -215.23013 0 235500 -215.23013 -215.23013 0.15683822 -0.067623724 0.34889063 0.18924777 -215.23013 0 235600 -215.23013 -215.23013 0.094534079 -0.00166674 0.19720317 0.088065807 -215.23013 0 235700 -215.23013 -215.23013 -0.035800495 -0.050348031 -0.0097471556 -0.047306297 -215.23013 0 235800 -215.23013 -215.23013 0.0026525123 -0.003803599 0.0072434982 0.0045176377 -215.23013 0 235900 -215.23013 -215.23013 0.018772117 0.0098862236 0.02080867 0.025621457 -215.23013 0 236000 -215.23013 -215.23013 0.00062766264 0.0024148764 -0.0012431132 0.00071122475 -215.23013 0 236100 -215.23013 -215.23013 2.6619701e-05 3.5981295e-05 2.5283148e-05 1.8594659e-05 -215.23013 0 236200 -215.23013 -215.23013 -1.2689488e-08 2.4305489e-06 -1.6472986e-06 -8.2131877e-07 -215.23013 0 236300 -215.23013 -215.23013 -1.3361949e-07 1.8388318e-06 -2.2258788e-06 -1.3811467e-08 -215.23013 0 236400 -215.23013 -215.23013 5.884871e-08 1.234631e-07 8.1862168e-08 -2.8779138e-08 -215.23013 0 236486 -215.23013 -215.23013 5.2344365e-10 1.2064368e-09 5.7818647e-10 -2.1429233e-10 -215.23013 0 Loop time of 50.5066 on 1 procs for 1236 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.229332155 -215.230131461 -215.230131461 Force two-norm initial, final = 0.347992 5.79953e-12 Force max component initial, final = 0.288034 3.75429e-12 Final line search alpha, max atom move = 1 3.75429e-12 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.344 | 47.344 | 47.344 | 0.0 | 93.74 Neigh | 0.72599 | 0.72599 | 0.72599 | 0.0 | 1.44 Comm | 0.72975 | 0.72975 | 0.72975 | 0.0 | 1.44 Output | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.00 Modify | 0.04411 | 0.04411 | 0.04411 | 0.0 | 0.09 Other | | 1.662 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236486 -215.25361 -215.25361 -9.8221547 -39.710443 63.748006 -53.504027 -215.25361 0 236500 -215.25385 -215.25385 -4.5118707 -21.791936 5.3969949 2.8593287 -215.25385 0 236600 -215.25391 -215.25391 -1.5099681 -1.1448446 -2.4294244 -0.95563516 -215.25391 0 236700 -215.25391 -215.25391 -0.64613041 -0.72468191 -0.45546937 -0.75823994 -215.25391 0 236800 -215.25391 -215.25391 -0.071212029 0.19901771 0.025801661 -0.43845546 -215.25391 0 236900 -215.25391 -215.25391 0.005389956 -0.072509155 0.2468819 -0.15820288 -215.25391 0 237000 -215.25391 -215.25391 -0.0029497816 -0.0050402634 0.044761946 -0.048571027 -215.25391 0 237100 -215.25391 -215.25391 0.0033762485 -0.029787673 0.029364086 0.010552332 -215.25391 0 237200 -215.25391 -215.25391 -0.026545426 -0.069288005 0.019300438 -0.029648712 -215.25391 0 237294 -215.25391 -215.25391 0.00083238204 0.0015835189 0.0018311197 -0.00091749247 -215.25391 0 Loop time of 33.8256 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.253605191 -215.25391285 -215.25391285 Force two-norm initial, final = 0.289346 8.42725e-06 Force max component initial, final = 0.198366 5.69607e-06 Final line search alpha, max atom move = 1 5.69607e-06 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.511 | 30.511 | 30.511 | 0.0 | 90.20 Neigh | 1.2793 | 1.2793 | 1.2793 | 0.0 | 3.78 Comm | 0.61229 | 0.61229 | 0.61229 | 0.0 | 1.81 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.0021136 | 0.0021136 | 0.0021136 | 0.0 | 0.01 Other | | 1.42 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74950 ave 74950 max 74950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74950 Ave neighs/atom = 646.121 Neighbor list builds = 108 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237294 -215.26084 -215.26084 -2.7478298 -61.115333 68.669274 -15.797431 -215.26084 0 237300 -215.26092 -215.26092 -5.5103735 -3.6733203 -10.919322 -1.9384784 -215.26092 0 237400 -215.26093 -215.26093 -0.37778748 -0.46763268 -0.091937694 -0.57379207 -215.26093 0 237500 -215.26093 -215.26093 0.029399895 -0.29224115 0.063834911 0.31660593 -215.26093 0 237600 -215.26093 -215.26093 0.053185835 0.12710023 -0.27104991 0.30350718 -215.26093 0 237700 -215.26093 -215.26093 -0.0079037851 -0.0075261827 -0.0014789007 -0.014706272 -215.26093 0 237800 -215.26093 -215.26093 0.0019194358 0.026095847 0.0031931496 -0.023530689 -215.26093 0 237900 -215.26093 -215.26093 0.003895121 0.0065005219 0.0069691569 -0.0017843158 -215.26093 0 238000 -215.26093 -215.26093 -0.00019665604 -0.00018188151 -0.00014709093 -0.00026099569 -215.26093 0 238100 -215.26093 -215.26093 1.9367792e-07 2.191781e-07 1.7516908e-07 1.8668657e-07 -215.26093 0 238200 -215.26093 -215.26093 1.2228683e-08 2.6323696e-08 -1.2436588e-08 2.2798941e-08 -215.26093 0 238300 -215.26093 -215.26093 -6.5603973e-09 -4.4656904e-09 -9.5367393e-09 -5.6787622e-09 -215.26093 0 238400 -215.26093 -215.26093 -3.2914617e-09 6.5466267e-10 -2.9328154e-09 -7.5962324e-09 -215.26093 0 238476 -215.26093 -215.26093 -2.1428404e-10 2.6627995e-10 1.6358551e-10 -1.0727176e-09 -215.26093 0 Loop time of 47.7383 on 1 procs for 1182 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.260841472 -215.260931641 -215.260931641 Force two-norm initial, final = 0.290505 3.98782e-12 Force max component initial, final = 0.213667 3.3379e-12 Final line search alpha, max atom move = 1 3.3379e-12 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.799 | 44.799 | 44.799 | 0.0 | 93.84 Neigh | 0.17012 | 0.17012 | 0.17012 | 0.0 | 0.36 Comm | 0.80834 | 0.80834 | 0.80834 | 0.0 | 1.69 Output | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.00 Modify | 0.0030725 | 0.0030725 | 0.0030725 | 0.0 | 0.01 Other | | 1.958 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 238476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238476 -215.25305 -215.25305 3.1981557 -78.868606 70.152771 18.310303 -215.25305 0 238500 -215.25316 -215.25316 0.70975787 1.0341636 0.014265375 1.0808446 -215.25316 0 238600 -215.25316 -215.25316 -0.25834707 -0.40656995 -0.025585354 -0.34288592 -215.25316 0 238700 -215.25316 -215.25316 0.021944569 0.030475045 -0.27625521 0.31161387 -215.25316 0 238800 -215.25316 -215.25316 0.19319021 0.22497317 0.088879729 0.26571772 -215.25316 0 238900 -215.25316 -215.25316 0.013479569 0.018151853 0.012916929 0.009369925 -215.25316 0 239000 -215.25316 -215.25316 -0.0078947427 -0.013453322 -0.0059178642 -0.0043130419 -215.25316 0 239100 -215.25316 -215.25316 0.0042035744 0.0054161165 4.9838534e-06 0.0071896228 -215.25316 0 239200 -215.25316 -215.25316 -0.0022003145 -0.0024502574 -0.0018120979 -0.0023385882 -215.25316 0 239248 -215.25316 -215.25316 -4.9076707e-08 -2.3972708e-06 2.2095709e-06 4.0469856e-08 -215.25316 0 Loop time of 31.3192 on 1 procs for 772 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 = -215.253048833 -215.253163983 -215.253163983 Force two-norm initial, final = 0.333621 2.76227e-08 Force max component initial, final = 0.245398 7.46186e-09 Final line search alpha, max atom move = 0.5 3.73093e-09 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.246 | 29.246 | 29.246 | 0.0 | 93.38 Neigh | 0.23939 | 0.23939 | 0.23939 | 0.0 | 0.76 Comm | 0.59244 | 0.59244 | 0.59244 | 0.0 | 1.89 Output | 0.020856 | 0.020856 | 0.020856 | 0.0 | 0.07 Modify | 0.0020325 | 0.0020325 | 0.0020325 | 0.0 | 0.01 Other | | 1.218 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 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 : 239248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239248 -215.23004 -215.23004 9.5821675 -1.9877592 -21.741436 52.475697 -215.23004 0 239300 -215.23028 -215.23028 -0.081695808 0.6265479 -0.80045217 -0.071183151 -215.23028 0 239400 -215.23029 -215.23029 0.040057226 -0.043489185 0.1956382 -0.031977335 -215.23029 0 239500 -215.23029 -215.23029 0.033104431 0.087225717 0.0018652033 0.010222373 -215.23029 0 239600 -215.23029 -215.23029 -0.0042438002 -0.003815857 0.0037326365 -0.01264818 -215.23029 0 239700 -215.23029 -215.23029 3.9945715e-05 0.00017220454 -0.00021424493 0.00016187754 -215.23029 0 239800 -215.23029 -215.23029 6.9433239e-06 -3.9355977e-05 6.8744424e-05 -8.5584753e-06 -215.23029 0 239900 -215.23029 -215.23029 -3.6494809e-07 9.1783885e-07 -2.4754276e-06 4.6274442e-07 -215.23029 0 240000 -215.23029 -215.23029 2.6334776e-09 -2.5037551e-09 3.5945284e-09 6.8096594e-09 -215.23029 0 240100 -215.23029 -215.23029 -1.2891057e-08 -2.7431665e-09 -2.3300835e-08 -1.262917e-08 -215.23029 0 240171 -215.23029 -215.23029 -8.9609214e-10 -2.5818925e-10 3.3647263e-10 -2.7665598e-09 -215.23029 0 Loop time of 37.6459 on 1 procs for 923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.230037607 -215.23028832 -215.23028832 Force two-norm initial, final = 0.180469 9.01268e-12 Force max component initial, final = 0.16328 8.60745e-12 Final line search alpha, max atom move = 1 8.60745e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.069 | 35.069 | 35.069 | 0.0 | 93.15 Neigh | 0.4222 | 0.4222 | 0.4222 | 0.0 | 1.12 Comm | 0.50895 | 0.50895 | 0.50895 | 0.0 | 1.35 Output | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.00 Modify | 0.0023408 | 0.0023408 | 0.0023408 | 0.0 | 0.01 Other | | 1.643 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 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 : 240171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240171 -215.20631 -215.20631 10.46302 -87.905061 63.419282 55.87484 -215.20631 0 240200 -215.20664 -215.20664 -0.45788993 4.8882983 -4.2690683 -1.9928999 -215.20664 0 240300 -215.20667 -215.20667 -0.39658978 -0.93071275 -0.47342646 0.21436986 -215.20667 0 240400 -215.20667 -215.20667 -0.10118736 -0.42619358 0.22406258 -0.10143109 -215.20667 0 240500 -215.20667 -215.20667 -0.041735464 -0.040228378 -0.21423804 0.12926003 -215.20667 0 240600 -215.20667 -215.20667 -0.0029052515 -0.008537046 -0.0024821311 0.0023034227 -215.20667 0 240700 -215.20667 -215.20667 0.0059419139 0.0083377282 -0.061645679 0.071133692 -215.20667 0 240800 -215.20667 -215.20667 4.2724992e-05 0.00020041141 0.0010116636 -0.0010839 -215.20667 0 240900 -215.20667 -215.20667 6.5965213e-05 0.00083491041 -0.00073124011 9.4225335e-05 -215.20667 0 241000 -215.20667 -215.20667 9.0520606e-08 1.9054482e-07 1.9973392e-07 -1.1871692e-07 -215.20667 0 241100 -215.20667 -215.20667 -3.0923802e-09 1.5526325e-09 -1.5992186e-09 -9.2305544e-09 -215.20667 0 241133 -215.20667 -215.20667 3.3073511e-09 3.002936e-09 -7.7184437e-09 1.4637561e-08 -215.20667 0 Loop time of 39.1145 on 1 procs for 962 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.206313808 -215.206668269 -215.206668269 Force two-norm initial, final = 0.381356 5.61512e-11 Force max component initial, final = 0.273536 4.55437e-11 Final line search alpha, max atom move = 1 4.55437e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.461 | 36.461 | 36.461 | 0.0 | 93.22 Neigh | 0.49857 | 0.49857 | 0.49857 | 0.0 | 1.27 Comm | 0.55489 | 0.55489 | 0.55489 | 0.0 | 1.42 Output | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.00 Modify | 0.002584 | 0.002584 | 0.002584 | 0.0 | 0.01 Other | | 1.597 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 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 : 241133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241133 -215.17582 -215.17582 13.470803 -91.721643 59.813974 72.320079 -215.17582 0 241200 -215.17631 -215.17631 -3.2007912 -5.0643958 -0.46283394 -4.075144 -215.17631 0 241300 -215.17634 -215.17634 0.54259645 1.0811999 -0.45294082 0.99953022 -215.17634 0 241400 -215.17634 -215.17634 0.0017348159 0.19829497 -0.058276453 -0.13481407 -215.17634 0 241500 -215.17634 -215.17634 0.06796789 0.1146748 0.16411391 -0.074885036 -215.17634 0 241600 -215.17634 -215.17634 -0.0036236126 -0.0091519254 -0.012060756 0.010341843 -215.17634 0 241700 -215.17634 -215.17634 0.00098935334 0.0012860269 0.0013319643 0.00035006883 -215.17634 0 241719 -215.17634 -215.17634 9.3009034e-05 8.6240392e-05 8.2615239e-05 0.00011017147 -215.17634 0 Loop time of 24.5301 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.175820091 -215.176342288 -215.176342288 Force two-norm initial, final = 0.411235 6.90056e-07 Force max component initial, final = 0.285431 3.42804e-07 Final line search alpha, max atom move = 1 3.42804e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.134 | 22.134 | 22.134 | 0.0 | 90.23 Neigh | 0.92194 | 0.92194 | 0.92194 | 0.0 | 3.76 Comm | 0.38053 | 0.38053 | 0.38053 | 0.0 | 1.55 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.001554 | 0.001554 | 0.001554 | 0.0 | 0.01 Other | | 1.092 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74390 ave 74390 max 74390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74390 Ave neighs/atom = 641.293 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241719 -215.1428 -215.1428 13.951135 -89.12021 53.45214 77.521475 -215.1428 0 241800 -215.14337 -215.14337 -0.81905196 4.4334942 -3.9497758 -2.9408742 -215.14337 0 241900 -215.14338 -215.14338 0.0095668814 -0.00928518 0.13026616 -0.092280337 -215.14338 0 242000 -215.14338 -215.14338 -0.01980401 -0.10256082 -0.075836922 0.11898571 -215.14338 0 242100 -215.14338 -215.14338 0.01385705 -0.1047426 0.15901012 -0.012696373 -215.14338 0 242200 -215.14338 -215.14338 -0.0086184391 0.0028258301 -0.018303269 -0.010377878 -215.14338 0 242300 -215.14338 -215.14338 -0.0010383673 0.0011897429 -0.0036490285 -0.00065581636 -215.14338 0 242400 -215.14338 -215.14338 -5.4476628e-05 -5.8766633e-05 0.00013932725 -0.0002439905 -215.14338 0 242484 -215.14338 -215.14338 -1.1004024e-08 1.030374e-07 -1.4726281e-07 1.1213335e-08 -215.14338 0 Loop time of 31.5916 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.142797325 -215.143377793 -215.143377793 Force two-norm initial, final = 0.406904 6.53819e-09 Force max component initial, final = 0.277359 1.58589e-09 Final line search alpha, max atom move = 0.5 7.92947e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.837 | 28.837 | 28.837 | 0.0 | 91.28 Neigh | 0.88862 | 0.88862 | 0.88862 | 0.0 | 2.81 Comm | 0.7044 | 0.7044 | 0.7044 | 0.0 | 2.23 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.0019183 | 0.0019183 | 0.0019183 | 0.0 | 0.01 Other | | 1.159 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74290 ave 74290 max 74290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74290 Ave neighs/atom = 640.431 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242484 -215.11089 -215.11089 14.432997 -79.486202 45.996189 76.789004 -215.11089 0 242500 -215.11133 -215.11133 0.75822237 1.0054437 1.0178643 0.25135905 -215.11133 0 242600 -215.11141 -215.11141 1.2615367 1.2014677 1.9081977 0.67494463 -215.11141 0 242700 -215.11142 -215.11142 0.0095830636 -0.39048921 0.12226722 0.29697118 -215.11142 0 242800 -215.11142 -215.11142 -0.03693799 -0.24483759 -0.038552701 0.17257632 -215.11142 0 242900 -215.11142 -215.11142 0.020475953 0.043924884 0.0060346211 0.011468355 -215.11142 0 243000 -215.11142 -215.11142 0.0015550706 0.0024555109 0.0013103575 0.00089934335 -215.11142 0 243100 -215.11142 -215.11142 0.0002654111 0.00025721005 0.00036688933 0.00017213392 -215.11142 0 243200 -215.11142 -215.11142 -1.4691791e-05 -1.4592621e-05 -1.5120973e-05 -1.4361778e-05 -215.11142 0 243274 -215.11142 -215.11142 -8.683726e-06 -1.0913971e-05 -9.5155874e-06 -5.6216192e-06 -215.11142 0 Loop time of 32.5358 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.110887357 -215.111421323 -215.111421323 Force two-norm initial, final = 0.376065 4.88118e-08 Force max component initial, final = 0.247398 3.39831e-08 Final line search alpha, max atom move = 1 3.39831e-08 Iterations, force evaluations = 790 1579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.977 | 29.977 | 29.977 | 0.0 | 92.14 Neigh | 0.66714 | 0.66714 | 0.66714 | 0.0 | 2.05 Comm | 0.53913 | 0.53913 | 0.53913 | 0.0 | 1.66 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.0020232 | 0.0020232 | 0.0020232 | 0.0 | 0.01 Other | | 1.35 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243274 -215.08309 -215.08309 12.232337 -66.42021 36.641925 66.475295 -215.08309 0 243300 -215.08345 -215.08345 -1.3424352 -1.2470925 -1.881922 -0.89829115 -215.08345 0 243400 -215.08349 -215.08349 0.4102929 0.74958484 0.52077347 -0.039479603 -215.08349 0 243500 -215.08349 -215.08349 -0.11850382 -0.19381592 -0.1818515 0.02015598 -215.08349 0 243600 -215.08349 -215.08349 -0.0054053079 0.001069892 -0.0065926863 -0.01069313 -215.08349 0 243700 -215.08349 -215.08349 5.0474351e-05 -0.00099293448 0.00035799174 0.0007863658 -215.08349 0 243800 -215.08349 -215.08349 3.3597694e-05 4.2403664e-05 2.5281381e-05 3.3108037e-05 -215.08349 0 243900 -215.08349 -215.08349 1.5934726e-07 1.7765194e-07 2.385422e-07 6.1847628e-08 -215.08349 0 243970 -215.08349 -215.08349 2.8466007e-09 2.6175561e-09 2.8137366e-09 3.1085093e-09 -215.08349 0 Loop time of 28.8342 on 1 procs for 696 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.083090864 -215.083488693 -215.083488693 Force two-norm initial, final = 0.317101 2.0183e-11 Force max component initial, final = 0.206921 9.67507e-12 Final line search alpha, max atom move = 1 9.67507e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.538 | 26.538 | 26.538 | 0.0 | 92.04 Neigh | 0.64586 | 0.64586 | 0.64586 | 0.0 | 2.24 Comm | 0.45132 | 0.45132 | 0.45132 | 0.0 | 1.57 Output | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.00 Modify | 0.0018463 | 0.0018463 | 0.0018463 | 0.0 | 0.01 Other | | 1.197 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74358 ave 74358 max 74358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74358 Ave neighs/atom = 641.017 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243970 -215.06167 -215.06167 9.4358076 -50.06446 26.748564 51.623319 -215.06167 0 244000 -215.0619 -215.0619 -1.5002131 -6.6605899 2.5901693 -0.43021888 -215.0619 0 244100 -215.06191 -215.06191 1.1236885 0.50601765 2.0799212 0.78512654 -215.06191 0 244200 -215.06191 -215.06191 0.41897006 0.28133002 0.56861124 0.40696893 -215.06191 0 244300 -215.06191 -215.06191 0.17182291 -0.03664881 0.36431737 0.18780016 -215.06191 0 244400 -215.06191 -215.06191 0.060141338 0.21515942 -0.018650076 -0.016085324 -215.06191 0 244500 -215.06191 -215.06191 0.018218251 0.005252919 0.019474418 0.029927417 -215.06191 0 244600 -215.06191 -215.06191 0.019332229 0.032800349 0.019503558 0.0056927797 -215.06191 0 244700 -215.06191 -215.06191 -0.00027745031 -0.0024526603 -0.0021744886 0.003794798 -215.06191 0 244800 -215.06191 -215.06191 -1.6986639e-05 -1.6932861e-05 -1.8057491e-05 -1.5969565e-05 -215.06191 0 244900 -215.06191 -215.06191 -2.1297089e-06 6.3097172e-07 -5.4247602e-06 -1.5953383e-06 -215.06191 0 245000 -215.06191 -215.06191 -8.9710273e-09 -3.1991452e-08 5.1306113e-09 -5.2241244e-11 -215.06191 0 245075 -215.06191 -215.06191 -2.715699e-09 1.5736908e-09 -2.0139146e-09 -7.7068732e-09 -215.06191 0 Loop time of 44.8445 on 1 procs for 1105 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.061674157 -215.061910635 -215.061910635 Force two-norm initial, final = 0.241318 2.60098e-11 Force max component initial, final = 0.160704 2.39897e-11 Final line search alpha, max atom move = 1 2.39897e-11 Iterations, force evaluations = 1105 2209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.21 | 42.21 | 42.21 | 0.0 | 94.12 Neigh | 0.3092 | 0.3092 | 0.3092 | 0.0 | 0.69 Comm | 0.71224 | 0.71224 | 0.71224 | 0.0 | 1.59 Output | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.00 Modify | 0.0029035 | 0.0029035 | 0.0029035 | 0.0 | 0.01 Other | | 1.61 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74362 ave 74362 max 74362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74362 Ave neighs/atom = 641.052 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 : 245075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245075 -215.04819 -215.04819 5.7416789 -31.289196 16.367798 32.146435 -215.04819 0 245100 -215.04827 -215.04827 0.88649996 0.39687503 1.3114665 0.95115835 -215.04827 0 245200 -215.04829 -215.04829 -0.63792005 0.040519114 -1.403539 -0.55074027 -215.04829 0 245300 -215.04829 -215.04829 -0.20973211 -0.12384261 -0.41664265 -0.08871107 -215.04829 0 245400 -215.04829 -215.04829 -0.026567564 -0.029571097 -0.012699366 -0.037432229 -215.04829 0 245500 -215.04829 -215.04829 0.0024067338 0.0064391273 0.0028278786 -0.0020468046 -215.04829 0 245600 -215.04829 -215.04829 0.00047607767 6.4874426e-05 0.00034576691 0.0010175917 -215.04829 0 245700 -215.04829 -215.04829 1.5791021e-05 1.233814e-05 1.0958041e-05 2.407688e-05 -215.04829 0 245800 -215.04829 -215.04829 2.529255e-07 1.2504633e-06 -1.4986966e-06 1.0070098e-06 -215.04829 0 245889 -215.04829 -215.04829 6.1884366e-09 -1.5224341e-08 4.5597762e-08 -1.1808112e-08 -215.04829 0 Loop time of 33.1496 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.048191422 -215.048286845 -215.048286845 Force two-norm initial, final = 0.150268 1.56799e-10 Force max component initial, final = 0.100078 1.41951e-10 Final line search alpha, max atom move = 1 1.41951e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.948 | 30.948 | 30.948 | 0.0 | 93.36 Neigh | 0.29695 | 0.29695 | 0.29695 | 0.0 | 0.90 Comm | 0.45119 | 0.45119 | 0.45119 | 0.0 | 1.36 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.0021014 | 0.0021014 | 0.0021014 | 0.0 | 0.01 Other | | 1.451 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74354 ave 74354 max 74354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74354 Ave neighs/atom = 640.983 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 : 245889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245889 -215.04357 -215.04357 1.8975885 -10.979277 5.4482627 11.22378 -215.04357 0 245900 -215.04358 -215.04358 -0.69061198 -0.45320608 -1.4432567 -0.17537311 -215.04358 0 246000 -215.04358 -215.04358 0.26769514 0.53218329 0.055380715 0.21552143 -215.04358 0 246100 -215.04358 -215.04358 0.010337348 -0.0055179152 0.016646134 0.019883826 -215.04358 0 246176 -215.04358 -215.04358 0.0020693565 0.002000673 -0.0019374103 0.0061448067 -215.04358 0 Loop time of 11.7412 on 1 procs for 287 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.04356547 -215.04357981 -215.04357981 Force two-norm initial, final = 0.0524351 2.10752e-05 Force max component initial, final = 0.0349433 1.91305e-05 Final line search alpha, max atom move = 1 1.91305e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.814 | 10.814 | 10.814 | 0.0 | 92.10 Neigh | 0.07774 | 0.07774 | 0.07774 | 0.0 | 0.66 Comm | 0.26155 | 0.26155 | 0.26155 | 0.0 | 2.23 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.01 Other | | 0.5872 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74366 ave 74366 max 74366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74366 Ave neighs/atom = 641.086 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 : 246176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246176 -215.04807 -215.04807 -1.9855295 9.9799766 -5.4358428 -10.500722 -215.04807 0 246200 -215.04808 -215.04808 -0.11721867 0.14156809 -0.25068311 -0.242541 -215.04808 0 246300 -215.04808 -215.04808 -0.049693713 -0.64001125 0.28741026 0.20351985 -215.04808 0 246400 -215.04808 -215.04808 -0.076765775 -0.23231643 -0.19939804 0.20141715 -215.04808 0 246500 -215.04808 -215.04808 -0.013607084 -0.027382676 -0.11601924 0.10258067 -215.04808 0 246600 -215.04808 -215.04808 0.007631569 -0.0042872271 0.012489923 0.014692011 -215.04808 0 246700 -215.04808 -215.04808 -0.0008806472 -0.0015165063 -0.00072726323 -0.00039817203 -215.04808 0 246780 -215.04808 -215.04808 0.00010199178 -2.8246237e-05 0.00017361181 0.00016060976 -215.04808 0 Loop time of 24.42 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.048071487 -215.048084283 -215.048084283 Force two-norm initial, final = 0.0488492 1.0428e-06 Force max component initial, final = 0.0326926 5.40522e-07 Final line search alpha, max atom move = 1 5.40522e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.762 | 22.762 | 22.762 | 0.0 | 93.21 Neigh | 0.060951 | 0.060951 | 0.060951 | 0.0 | 0.25 Comm | 0.36833 | 0.36833 | 0.36833 | 0.0 | 1.51 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.0015972 | 0.0015972 | 0.0015972 | 0.0 | 0.01 Other | | 1.227 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74334 ave 74334 max 74334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74334 Ave neighs/atom = 640.81 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 : 246780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246780 -215.06142 -215.06142 -6.4279893 29.648521 -16.320009 -32.612479 -215.06142 0 246800 -215.0615 -215.0615 0.6039502 0.22749035 1.3900123 0.19434797 -215.0615 0 246900 -215.06151 -215.06151 0.11203266 0.21593671 -0.0067458915 0.12690716 -215.06151 0 247000 -215.06151 -215.06151 -0.090168278 -0.054065281 -0.10197751 -0.11446204 -215.06151 0 247100 -215.06151 -215.06151 -0.011934241 -0.016157453 -0.0052241059 -0.014421164 -215.06151 0 247200 -215.06151 -215.06151 -4.5813999e-05 7.4092754e-05 2.390122e-05 -0.00023543597 -215.06151 0 247300 -215.06151 -215.06151 -2.6259313e-05 3.089865e-05 0.00012688265 -0.00023655924 -215.06151 0 247400 -215.06151 -215.06151 7.3365085e-07 -4.3047117e-06 9.4997631e-06 -2.9940988e-06 -215.06151 0 247500 -215.06151 -215.06151 1.3323745e-06 1.4063491e-06 1.5039297e-06 1.0868447e-06 -215.06151 0 247600 -215.06151 -215.06151 -1.6623688e-08 -1.6277091e-08 -3.059596e-08 -2.9980125e-09 -215.06151 0 247646 -215.06151 -215.06151 -3.6872079e-09 -1.926697e-09 -7.6813145e-09 -1.4536121e-09 -215.06151 0 Loop time of 35.3999 on 1 procs for 866 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.061419269 -215.061511576 -215.061511576 Force two-norm initial, final = 0.147868 2.7331e-11 Force max component initial, final = 0.101533 2.39149e-11 Final line search alpha, max atom move = 1 2.39149e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.069 | 33.069 | 33.069 | 0.0 | 93.42 Neigh | 0.33057 | 0.33057 | 0.33057 | 0.0 | 0.93 Comm | 0.56387 | 0.56387 | 0.56387 | 0.0 | 1.59 Output | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.00 Modify | 0.0022814 | 0.0022814 | 0.0022814 | 0.0 | 0.01 Other | | 1.433 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74350 ave 74350 max 74350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74350 Ave neighs/atom = 640.948 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 : 247646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247646 -215.08269 -215.08269 -9.1292899 48.58446 -26.246979 -49.72535 -215.08269 0 247700 -215.08289 -215.08289 0.44545908 2.0395674 -0.33744259 -0.36574757 -215.08289 0 247800 -215.08292 -215.08292 0.45446564 -0.092099456 0.50093161 0.95456477 -215.08292 0 247900 -215.08292 -215.08292 -0.11678998 -0.16229967 0.11535215 -0.30342242 -215.08292 0 248000 -215.08292 -215.08292 -0.00017785601 -0.00026625287 -6.3650836e-05 -0.00020366433 -215.08292 0 248078 -215.08292 -215.08292 0.00019024054 0.0019344409 -0.0012269879 -0.00013673134 -215.08292 0 Loop time of 18.3341 on 1 procs for 432 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.082689113 -215.082916104 -215.082916104 Force two-norm initial, final = 0.233739 9.15678e-06 Force max component initial, final = 0.154804 6.0208e-06 Final line search alpha, max atom move = 1 6.0208e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.65 | 16.65 | 16.65 | 0.0 | 90.82 Neigh | 0.72787 | 0.72787 | 0.72787 | 0.0 | 3.97 Comm | 0.33409 | 0.33409 | 0.33409 | 0.0 | 1.82 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.01 Other | | 0.6205 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74378 ave 74378 max 74378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74378 Ave neighs/atom = 641.19 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248078 -215.11032 -215.11032 -11.995399 64.369081 -35.891115 -64.464163 -215.11032 0 248100 -215.11065 -215.11065 0.60646301 -0.10929153 5.9715164 -4.0428358 -215.11065 0 248200 -215.11069 -215.11069 0.064914005 1.1043339 -1.7647407 0.85514885 -215.11069 0 248300 -215.1107 -215.1107 -0.03023628 -0.22049476 0.2276968 -0.09791088 -215.1107 0 248400 -215.1107 -215.1107 -0.041503942 -0.31246845 0.073169562 0.11478707 -215.1107 0 248500 -215.1107 -215.1107 -0.0097245236 0.00067330568 -0.014720313 -0.015126563 -215.1107 0 248600 -215.1107 -215.1107 0.0016753687 0.012975066 0.00012378917 -0.0080727489 -215.1107 0 248633 -215.1107 -215.1107 0.00070419066 0.0040166079 -0.00061401102 -0.0012900249 -215.1107 0 Loop time of 24.0707 on 1 procs for 555 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.110315972 -215.110700542 -215.110700542 Force two-norm initial, final = 0.307837 1.49561e-05 Force max component initial, final = 0.200676 1.24995e-05 Final line search alpha, max atom move = 1 1.24995e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.221 | 21.221 | 21.221 | 0.0 | 88.16 Neigh | 1.5344 | 1.5344 | 1.5344 | 0.0 | 6.37 Comm | 0.37984 | 0.37984 | 0.37984 | 0.0 | 1.58 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.0014462 | 0.0014462 | 0.0014462 | 0.0 | 0.01 Other | | 0.9338 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 Neighbor list builds = 128 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248633 -215.14206 -215.14206 -13.661566 77.473626 -44.556183 -73.902139 -215.14206 0 248700 -215.14255 -215.14255 1.6201398 -3.21632 2.0546008 6.0221385 -215.14255 0 248800 -215.14257 -215.14257 0.25327873 -0.46399768 0.79409631 0.42973758 -215.14257 0 248900 -215.14257 -215.14257 0.0070181076 0.012998939 0.012674351 -0.0046189678 -215.14257 0 249000 -215.14257 -215.14257 2.9979866e-05 6.2392632e-05 -1.235217e-05 3.9899136e-05 -215.14257 0 249097 -215.14257 -215.14257 1.9346188e-07 -1.280538e-07 -2.046155e-07 9.1305493e-07 -215.14257 0 Loop time of 19.8341 on 1 procs for 464 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.142057283 -215.142572328 -215.142572328 Force two-norm initial, final = 0.364325 7.00464e-09 Force max component initial, final = 0.241155 2.84243e-09 Final line search alpha, max atom move = 1 2.84243e-09 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.594 | 17.594 | 17.594 | 0.0 | 88.70 Neigh | 0.95232 | 0.95232 | 0.95232 | 0.0 | 4.80 Comm | 0.38347 | 0.38347 | 0.38347 | 0.0 | 1.93 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.01759 | 0.01759 | 0.01759 | 0.0 | 0.09 Other | | 0.887 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74310 ave 74310 max 74310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74310 Ave neighs/atom = 640.603 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249097 -215.17497 -215.17497 -13.76542 86.110934 -52.068401 -75.338794 -215.17497 0 249100 -215.17508 -215.17508 4.9898973 -0.27100055 25.480424 -10.239731 -215.17508 0 249200 -215.17553 -215.17553 -0.12576972 -1.6007454 1.0172468 0.20618943 -215.17553 0 249300 -215.17553 -215.17553 0.45591525 0.53957022 0.2459847 0.58219084 -215.17553 0 249400 -215.17553 -215.17553 0.036989832 -0.35506472 0.15594154 0.31009268 -215.17553 0 249500 -215.17553 -215.17553 0.0011945041 -0.0053117427 -0.0031854846 0.01208074 -215.17553 0 249575 -215.17553 -215.17553 -0.00077373669 -0.00094314685 -0.00077810285 -0.00059996036 -215.17553 0 Loop time of 20.0535 on 1 procs for 478 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.174966528 -215.17553067 -215.17553067 Force two-norm initial, final = 0.394544 7.50539e-06 Force max component initial, final = 0.268017 2.93418e-06 Final line search alpha, max atom move = 1 2.93418e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.519 | 18.519 | 18.519 | 0.0 | 92.35 Neigh | 0.60399 | 0.60399 | 0.60399 | 0.0 | 3.01 Comm | 0.29131 | 0.29131 | 0.29131 | 0.0 | 1.45 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.01 Other | | 0.6374 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74350 ave 74350 max 74350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74350 Ave neighs/atom = 640.948 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249575 -215.20543 -215.20543 -12.996808 88.75829 -57.9332 -69.815513 -215.20543 0 249600 -215.20588 -215.20588 -0.032409352 -0.43719746 0.71536694 -0.37539754 -215.20588 0 249700 -215.20593 -215.20593 0.72006174 -0.30505992 1.1139071 1.351338 -215.20593 0 249800 -215.20593 -215.20593 0.082597709 -0.079346476 0.51998243 -0.19284283 -215.20593 0 249900 -215.20593 -215.20593 -0.0011169094 0.015906894 -0.014639914 -0.0046177079 -215.20593 0 250000 -215.20593 -215.20593 -0.00054383184 -0.00035541509 -0.0015330018 0.00025692141 -215.20593 0 250100 -215.20593 -215.20593 -1.5332582e-05 -1.1500939e-05 -1.5808324e-05 -1.8688482e-05 -215.20593 0 250200 -215.20593 -215.20593 1.2316309e-07 3.7606249e-08 1.7199212e-07 1.5989089e-07 -215.20593 0 Loop time of 26.3815 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.205426713 -215.205934283 -215.205934283 Force two-norm initial, final = 0.397781 7.42461e-10 Force max component initial, final = 0.276232 5.35368e-10 Final line search alpha, max atom move = 1 5.35368e-10 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.737 | 23.737 | 23.737 | 0.0 | 89.98 Neigh | 0.89968 | 0.89968 | 0.89968 | 0.0 | 3.41 Comm | 0.45087 | 0.45087 | 0.45087 | 0.0 | 1.71 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.00 Modify | 0.0016875 | 0.0016875 | 0.0016875 | 0.0 | 0.01 Other | | 1.292 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250200 -215.22937 -215.22937 -10.117813 86.330804 -61.96503 -54.719212 -215.22937 0 250300 -215.22972 -215.22972 0.13982493 -0.74368047 0.31332188 0.84983337 -215.22972 0 250400 -215.22972 -215.22972 0.18338737 0.22118011 -0.0021912326 0.33117323 -215.22972 0 250500 -215.22972 -215.22972 0.32870781 0.23150561 0.27710962 0.47750819 -215.22972 0 250600 -215.22972 -215.22972 0.35033124 0.68110707 0.096598208 0.27328845 -215.22972 0 250700 -215.22972 -215.22972 0.086893234 0.086643194 -0.014618795 0.1886553 -215.22972 0 250800 -215.22972 -215.22972 0.013691276 0.011461997 0.001095056 0.028516775 -215.22972 0 250900 -215.22972 -215.22972 0.0065606053 0.0065535463 0.0091290214 0.0039992483 -215.22972 0 251000 -215.22972 -215.22972 -0.0002660351 -0.00023665013 -0.00025369399 -0.00030776116 -215.22972 0 251100 -215.22972 -215.22972 3.3450544e-07 -1.1505661e-05 -2.6162705e-05 3.8671883e-05 -215.22972 0 251200 -215.22972 -215.22972 8.0355137e-07 1.2965933e-06 5.2967646e-07 5.8438434e-07 -215.22972 0 251300 -215.22972 -215.22972 4.2537625e-08 -8.7988169e-08 1.8763612e-07 2.7964924e-08 -215.22972 0 251342 -215.22972 -215.22972 5.4927943e-09 5.3791905e-09 -2.1951731e-08 3.3050923e-08 -215.22972 0 Loop time of 46.8078 on 1 procs for 1142 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.229372698 -215.229722226 -215.229722226 Force two-norm initial, final = 0.373803 1.35737e-10 Force max component initial, final = 0.268654 1.02862e-10 Final line search alpha, max atom move = 1 1.02862e-10 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.548 | 43.548 | 43.548 | 0.0 | 93.04 Neigh | 0.41127 | 0.41127 | 0.41127 | 0.0 | 0.88 Comm | 0.88503 | 0.88503 | 0.88503 | 0.0 | 1.89 Output | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.00 Modify | 0.023317 | 0.023317 | 0.023317 | 0.0 | 0.05 Other | | 1.939 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 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 : 251342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251342 -215.24265 -215.24265 -5.2142393 77.705537 -63.284857 -30.063398 -215.24265 0 251400 -215.24281 -215.24281 -0.093146423 -0.3578304 0.84616004 -0.76776891 -215.24281 0 251500 -215.24281 -215.24281 0.16210251 0.54195332 -0.56953519 0.5138894 -215.24281 0 251600 -215.24281 -215.24281 0.22580566 0.62500594 -0.015357144 0.067768189 -215.24281 0 251700 -215.24281 -215.24281 -0.37001018 -0.408398 -0.22921445 -0.47241811 -215.24281 0 251800 -215.24281 -215.24281 -0.016929445 -0.046330871 0.041417086 -0.045874548 -215.24281 0 251900 -215.24281 -215.24281 0.0013496933 0.00068765038 0.010137533 -0.0067761035 -215.24281 0 252000 -215.24281 -215.24281 0.00036900352 -0.0018648014 -0.00057183309 0.003543645 -215.24281 0 252018 -215.24281 -215.24281 -0.00096114957 -0.00102713 -0.0013860489 -0.00047026985 -215.24281 0 Loop time of 27.701 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.242653925 -215.242814407 -215.242814407 Force two-norm initial, final = 0.326261 7.18293e-06 Force max component initial, final = 0.241798 4.31412e-06 Final line search alpha, max atom move = 1 4.31412e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.151 | 26.151 | 26.151 | 0.0 | 94.40 Neigh | 0.2605 | 0.2605 | 0.2605 | 0.0 | 0.94 Comm | 0.36539 | 0.36539 | 0.36539 | 0.0 | 1.32 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 Modify | 0.0017703 | 0.0017703 | 0.0017703 | 0.0 | 0.01 Other | | 0.922 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252018 -215.24163 -215.24163 0.33658661 61.87044 -62.617837 1.757157 -215.24163 0 252100 -215.24169 -215.24169 -0.010413719 0.0012473463 0.10420122 -0.13668972 -215.24169 0 252200 -215.24169 -215.24169 0.14948482 0.16130215 0.142436 0.1447163 -215.24169 0 252300 -215.24169 -215.24169 -0.0064732032 -0.08573727 -0.03416094 0.1004786 -215.24169 0 252400 -215.24169 -215.24169 5.7972542e-05 -0.0005567633 0.014384596 -0.013653915 -215.24169 0 252500 -215.24169 -215.24169 -4.7784125e-05 0.00030702011 0.00037326948 -0.00082364196 -215.24169 0 252583 -215.24169 -215.24169 -2.9343198e-05 -0.00028324014 0.0002932968 -9.808625e-05 -215.24169 0 Loop time of 23.1018 on 1 procs for 565 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.241629979 -215.241693897 -215.241693897 Force two-norm initial, final = 0.274056 1.33138e-06 Force max component initial, final = 0.194843 9.12885e-07 Final line search alpha, max atom move = 1 9.12885e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.698 | 21.698 | 21.698 | 0.0 | 93.92 Neigh | 0.15887 | 0.15887 | 0.15887 | 0.0 | 0.69 Comm | 0.29963 | 0.29963 | 0.29963 | 0.0 | 1.30 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0014586 | 0.0014586 | 0.0014586 | 0.0 | 0.01 Other | | 0.9433 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 252583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252583 -215.22388 -215.22388 7.6856915 41.457982 -58.970824 40.569916 -215.22388 0 252600 -215.22404 -215.22404 -0.40658695 -2.1223012 0.37082918 0.53171119 -215.22404 0 252700 -215.22407 -215.22407 -0.15273956 0.635192 -0.63256904 -0.46084163 -215.22407 0 252800 -215.22407 -215.22407 -0.038664831 -0.18684222 0.054043026 0.016804699 -215.22407 0 252900 -215.22407 -215.22407 -0.011961452 0.0072674071 0.013713053 -0.056864816 -215.22407 0 253000 -215.22407 -215.22407 0.012601256 0.014546294 -0.021444852 0.044702325 -215.22407 0 253100 -215.22407 -215.22407 -6.139099e-05 -0.00010343882 -2.89031e-05 -5.1831048e-05 -215.22407 0 253179 -215.22407 -215.22407 2.6808659e-06 2.0331192e-06 3.5412742e-06 2.4682043e-06 -215.22407 0 Loop time of 24.6158 on 1 procs for 596 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.223878047 -215.224067097 -215.224067097 Force two-norm initial, final = 0.258975 2.09594e-08 Force max component initial, final = 0.183495 1.10223e-08 Final line search alpha, max atom move = 1 1.10223e-08 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.861 | 22.861 | 22.861 | 0.0 | 92.87 Neigh | 0.48115 | 0.48115 | 0.48115 | 0.0 | 1.95 Comm | 0.27005 | 0.27005 | 0.27005 | 0.0 | 1.10 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0016084 | 0.0016084 | 0.0016084 | 0.0 | 0.01 Other | | 1.001 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 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 : 253179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253179 -215.18878 -215.18878 15.018173 17.435741 -53.392941 81.01172 -215.18878 0 253200 -215.18929 -215.18929 0.29918096 -3.2985858 -3.8974998 8.0936285 -215.18929 0 253300 -215.18937 -215.18937 -0.17842757 -0.27407219 0.44764476 -0.70885527 -215.18937 0 253400 -215.18937 -215.18937 -0.09229312 -0.28200853 -0.053358557 0.058487725 -215.18937 0 253500 -215.18937 -215.18937 0.33942265 0.2098852 0.49794932 0.31043344 -215.18937 0 253600 -215.18937 -215.18937 0.016717994 0.00010365006 -0.0017328421 0.051783174 -215.18937 0 253700 -215.18937 -215.18937 -4.0437063e-05 -0.0013019403 0.00023022395 0.00095040518 -215.18937 0 253800 -215.18937 -215.18937 0.00071602489 -0.00090686187 4.9937196e-05 0.0030049993 -215.18937 0 253900 -215.18937 -215.18937 -0.00012503118 -0.00015199432 -0.00013822924 -8.4869981e-05 -215.18937 0 253939 -215.18937 -215.18937 -1.4271175e-07 1.7275593e-07 2.351993e-07 -8.3609048e-07 -215.18937 0 Loop time of 31.5315 on 1 procs for 760 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.188776587 -215.189374913 -215.189374913 Force two-norm initial, final = 0.311756 6.83623e-09 Force max component initial, final = 0.25209 2.60136e-09 Final line search alpha, max atom move = 1 2.60136e-09 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.117 | 29.117 | 29.117 | 0.0 | 92.34 Neigh | 0.76384 | 0.76384 | 0.76384 | 0.0 | 2.42 Comm | 0.48313 | 0.48313 | 0.48313 | 0.0 | 1.53 Output | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.00 Modify | 0.0019655 | 0.0019655 | 0.0019655 | 0.0 | 0.01 Other | | 1.165 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253939 -215.1377 -215.1377 22.0834 -7.4111432 -46.395121 120.05646 -215.1377 0 254000 -215.13885 -215.13885 -0.45173704 0.89193587 -0.23989423 -2.0072528 -215.13885 0 254100 -215.13893 -215.13893 -0.31546365 1.6939829 -1.6983491 -0.94202483 -215.13893 0 254200 -215.13894 -215.13894 0.49349732 1.206351 -0.31775707 0.59189805 -215.13894 0 254300 -215.13894 -215.13894 0.10997433 0.088408999 0.13445588 0.10705812 -215.13894 0 254400 -215.13894 -215.13894 -0.052966739 0.12221175 -0.11551146 -0.16560052 -215.13894 0 254500 -215.13894 -215.13894 -0.0016726639 -0.0034721342 -0.00034192033 -0.0012039373 -215.13894 0 254600 -215.13894 -215.13894 0.00026560072 0.00040973129 -6.2137207e-06 0.0003932846 -215.13894 0 254700 -215.13894 -215.13894 -5.980821e-07 1.3566645e-06 1.4486728e-06 -4.5995837e-06 -215.13894 0 254746 -215.13894 -215.13894 3.1340206e-08 7.5391283e-08 3.4626388e-08 -1.5997052e-08 -215.13894 0 Loop time of 33.862 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.13769707 -215.138938679 -215.138938679 Force two-norm initial, final = 0.409391 2.88581e-10 Force max component initial, final = 0.373622 2.34669e-10 Final line search alpha, max atom move = 1 2.34669e-10 Iterations, force evaluations = 807 1613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.881 | 30.881 | 30.881 | 0.0 | 91.20 Neigh | 1.17 | 1.17 | 1.17 | 0.0 | 3.46 Comm | 0.54582 | 0.54582 | 0.54582 | 0.0 | 1.61 Output | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.00 Modify | 0.0021842 | 0.0021842 | 0.0021842 | 0.0 | 0.01 Other | | 1.262 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254746 -215.07373 -215.07373 28.067563 -30.464609 -38.693934 153.36123 -215.07373 0 254800 -215.07559 -215.07559 1.286957 2.5334432 0.45498136 0.87244655 -215.07559 0 254900 -215.07567 -215.07567 -0.57551741 -0.84100036 0.19932623 -1.0848781 -215.07567 0 255000 -215.07567 -215.07567 -0.18518705 -0.64162369 0.48038515 -0.3943226 -215.07567 0 255100 -215.07567 -215.07567 -0.84788634 -0.62384107 -0.82941538 -1.0904026 -215.07567 0 255200 -215.07567 -215.07567 0.096684963 0.12332709 0.13600879 0.03071901 -215.07567 0 255300 -215.07567 -215.07567 -0.0046334894 0.010469683 -0.013611929 -0.010758222 -215.07567 0 255400 -215.07567 -215.07567 -0.002046008 -0.0010600128 -0.0035738443 -0.0015041668 -215.07567 0 255408 -215.07567 -215.07567 -6.9051439e-05 8.8817312e-05 0.00048728556 -0.00078325719 -215.07567 0 Loop time of 27.7849 on 1 procs for 662 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.073727632 -215.07567211 -215.07567211 Force two-norm initial, final = 0.511827 2.94736e-06 Force max component initial, final = 0.477336 2.43732e-06 Final line search alpha, max atom move = 1 2.43732e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.206 | 25.206 | 25.206 | 0.0 | 90.72 Neigh | 0.935 | 0.935 | 0.935 | 0.0 | 3.37 Comm | 0.40102 | 0.40102 | 0.40102 | 0.0 | 1.44 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.022136 | 0.022136 | 0.022136 | 0.0 | 0.08 Other | | 1.22 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 77 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 : 255408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255408 -215.00096 -215.00096 33.044115 -49.338258 -31.14005 179.61065 -215.00096 0 255500 -215.00348 -215.00348 1.1619206 1.1416256 0.6833187 1.6608175 -215.00348 0 255600 -215.00351 -215.00351 0.050393272 -0.081548039 0.17346198 0.059265871 -215.00351 0 255700 -215.00351 -215.00351 0.3252012 0.17045297 0.5096685 0.29548214 -215.00351 0 255800 -215.00351 -215.00351 -0.013040787 -0.009439977 -0.028504998 -0.0011773853 -215.00351 0 255900 -215.00351 -215.00351 -0.00155793 0.0045330401 -0.009282934 7.6104002e-05 -215.00351 0 256000 -215.00351 -215.00351 -7.7065334e-06 -5.5788188e-06 -2.4871244e-06 -1.5053657e-05 -215.00351 0 256100 -215.00351 -215.00351 -7.5389063e-07 2.2333118e-07 -2.1685463e-06 -3.1645672e-07 -215.00351 0 256180 -215.00351 -215.00351 7.1276415e-09 9.8811587e-09 8.3826693e-09 3.1190966e-09 -215.00351 0 Loop time of 32.4028 on 1 procs for 772 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 = -215.000959641 -215.00350657 -215.00350657 Force two-norm initial, final = 0.599749 8.68051e-11 Force max component initial, final = 0.559139 3.07744e-11 Final line search alpha, max atom move = 0.5 1.53872e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.511 | 29.511 | 29.511 | 0.0 | 91.08 Neigh | 1.1357 | 1.1357 | 1.1357 | 0.0 | 3.50 Comm | 0.48891 | 0.48891 | 0.48891 | 0.0 | 1.51 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.002043 | 0.002043 | 0.002043 | 0.0 | 0.01 Other | | 1.265 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 96 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256180 -214.92386 -214.92386 34.70086 -64.5254 -24.350753 192.97873 -214.92386 0 256200 -214.92636 -214.92636 -2.2688247 -5.9208253 -3.7127866 2.8271378 -214.92636 0 256300 -214.9267 -214.9267 -0.5236324 2.7027731 -2.9082566 -1.3654137 -214.9267 0 256400 -214.92673 -214.92673 -0.58155848 -1.6811762 -0.58499266 0.52149339 -214.92673 0 256500 -214.92673 -214.92673 -0.50580417 -0.95975005 -1.2689074 0.71124492 -214.92673 0 256600 -214.92673 -214.92673 0.14397216 0.093201107 0.2255292 0.11318617 -214.92673 0 256700 -214.92673 -214.92673 -0.0098109936 0.0021232459 -0.038052911 0.0064966844 -214.92673 0 256800 -214.92673 -214.92673 -0.0041855908 0.099702709 -0.057668463 -0.054591019 -214.92673 0 256900 -214.92674 -214.92674 0.0018955236 0.0021879935 0.0017660129 0.0017325645 -214.92674 0 257000 -214.92674 -214.92674 0.00046533346 2.0236653e-05 -0.00029346974 0.0016692335 -214.92674 0 257100 -214.92674 -214.92674 5.4449921e-08 1.1211815e-07 1.1709019e-07 -6.5858578e-08 -214.92674 0 257109 -214.92674 -214.92674 -1.3085787e-07 8.421264e-08 -2.8281928e-07 -1.9396696e-07 -214.92674 0 Loop time of 39.0618 on 1 procs for 929 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.923861954 -214.926735012 -214.926735012 Force two-norm initial, final = 0.650635 3.36328e-09 Force max component initial, final = 0.600887 8.80821e-10 Final line search alpha, max atom move = 1 8.80821e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.243 | 35.243 | 35.243 | 0.0 | 90.22 Neigh | 1.4802 | 1.4802 | 1.4802 | 0.0 | 3.79 Comm | 0.72982 | 0.72982 | 0.72982 | 0.0 | 1.87 Output | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.00 Modify | 0.022856 | 0.022856 | 0.022856 | 0.0 | 0.06 Other | | 1.586 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75038 ave 75038 max 75038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75038 Ave neighs/atom = 646.879 Neighbor list builds = 124 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257109 -214.84656 -214.84656 35.381465 -72.856574 -18.413875 197.41484 -214.84656 0 257200 -214.84946 -214.84946 -1.2329135 -1.1374593 -4.6906453 2.1293642 -214.84946 0 257300 -214.84947 -214.84947 0.3822212 0.35927813 -0.40130032 1.1886858 -214.84947 0 257400 -214.84947 -214.84947 -0.019775165 -0.70054665 -0.15583496 0.79705611 -214.84947 0 257500 -214.84948 -214.84948 -0.011601698 0.0049260359 -0.029801152 -0.009929976 -214.84948 0 257600 -214.84948 -214.84948 -0.0026263292 -0.022948021 0.012883459 0.002185574 -214.84948 0 257626 -214.84948 -214.84948 0.001320939 0.0053913386 0.0046509261 -0.0060794477 -214.84948 0 Loop time of 21.9673 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.846564008 -214.849475395 -214.849475395 Force two-norm initial, final = 0.67034 3.19822e-05 Force max component initial, final = 0.614847 1.893e-05 Final line search alpha, max atom move = 1 1.893e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.449 | 19.449 | 19.449 | 0.0 | 88.54 Neigh | 1.0234 | 1.0234 | 1.0234 | 0.0 | 4.66 Comm | 0.44426 | 0.44426 | 0.44426 | 0.0 | 2.02 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0013599 | 0.0013599 | 0.0013599 | 0.0 | 0.01 Other | | 1.049 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75014 ave 75014 max 75014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75014 Ave neighs/atom = 646.672 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257626 -214.77265 -214.77265 33.996008 -75.775757 -13.35687 191.12065 -214.77265 0 257700 -214.77526 -214.77526 1.9139794 3.6116888 0.083933032 2.0463165 -214.77526 0 257800 -214.77532 -214.77532 -0.16766102 0.80824885 -1.5979937 0.28676182 -214.77532 0 257900 -214.77532 -214.77532 0.10879168 0.25607351 0.014800844 0.05550069 -214.77532 0 258000 -214.77532 -214.77532 -0.16587944 -0.29054957 -0.044614799 -0.16247394 -214.77532 0 258100 -214.77532 -214.77532 0.0042921887 0.0025825391 -0.00037610288 0.01067013 -214.77532 0 258200 -214.77532 -214.77532 -5.3595427e-06 -3.2435645e-05 1.7959294e-05 -1.6022777e-06 -214.77532 0 258300 -214.77532 -214.77532 -8.8767635e-08 3.3095789e-07 4.0998471e-07 -1.0072455e-06 -214.77532 0 258400 -214.77532 -214.77532 3.2017387e-08 2.2601516e-08 3.1330986e-08 4.2119658e-08 -214.77532 0 258500 -214.77532 -214.77532 -2.169418e-09 -1.0337056e-08 -4.3084806e-09 8.1372822e-09 -214.77532 0 258600 -214.77532 -214.77532 1.8126985e-10 6.6848454e-10 3.4362213e-12 -1.2811121e-10 -214.77532 0 258632 -214.77532 -214.77532 1.3462119e-10 2.3082077e-10 3.1538912e-10 -1.4234633e-10 -214.77532 0 Loop time of 41.7839 on 1 procs for 1006 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.772650953 -214.775323867 -214.775323867 Force two-norm initial, final = 0.653675 1.85468e-12 Force max component initial, final = 0.595395 9.82705e-13 Final line search alpha, max atom move = 1 9.82705e-13 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.011 | 38.011 | 38.011 | 0.0 | 90.97 Neigh | 1.1541 | 1.1541 | 1.1541 | 0.0 | 2.76 Comm | 0.69151 | 0.69151 | 0.69151 | 0.0 | 1.65 Output | 0.020965 | 0.020965 | 0.020965 | 0.0 | 0.05 Modify | 0.022959 | 0.022959 | 0.022959 | 0.0 | 0.05 Other | | 1.883 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258632 -214.705 -214.705 31.419791 -73.739408 -9.4766392 177.47542 -214.705 0 258700 -214.70713 -214.70713 2.4775623 0.56302532 6.6743608 0.19530067 -214.70713 0 258800 -214.70724 -214.70724 0.28668138 0.65891106 -0.38931765 0.59045074 -214.70724 0 258900 -214.70725 -214.70725 -0.017429641 0.011872514 0.0068600399 -0.071021476 -214.70725 0 259000 -214.70725 -214.70725 -0.058552286 -0.015203527 -0.08691897 -0.07353436 -214.70725 0 259100 -214.70725 -214.70725 -1.9017014e-05 -8.7704413e-05 3.756311e-05 -6.9097404e-06 -214.70725 0 259200 -214.70725 -214.70725 -5.1922168e-06 -6.9318334e-06 -5.549323e-06 -3.0954939e-06 -214.70725 0 259300 -214.70725 -214.70725 -5.9186718e-08 -5.2145527e-08 -6.7052836e-08 -5.8361792e-08 -214.70725 0 259400 -214.70725 -214.70725 2.2430981e-09 3.3086224e-09 2.698734e-09 7.2193804e-10 -214.70725 0 259500 -214.70725 -214.70725 1.5424399e-09 2.3025984e-09 6.7503985e-10 1.6496814e-09 -214.70725 0 259534 -214.70725 -214.70725 -2.3668144e-10 -1.6547019e-10 -6.9142741e-10 1.4685329e-10 -214.70725 0 Loop time of 37.6945 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.704995536 -214.707245427 -214.707245427 Force two-norm initial, final = 0.610317 2.78208e-12 Force max component initial, final = 0.553024 2.15488e-12 Final line search alpha, max atom move = 1 2.15488e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.003 | 34.003 | 34.003 | 0.0 | 90.21 Neigh | 1.3404 | 1.3404 | 1.3404 | 0.0 | 3.56 Comm | 0.65727 | 0.65727 | 0.65727 | 0.0 | 1.74 Output | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.00 Modify | 0.0023665 | 0.0023665 | 0.0023665 | 0.0 | 0.01 Other | | 1.691 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 Neighbor list builds = 118 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259534 -214.64584 -214.64584 27.706891 -67.232662 -6.5136924 156.86703 -214.64584 0 259600 -214.64751 -214.64751 0.58082655 0.79422063 0.047037347 0.90122168 -214.64751 0 259700 -214.64756 -214.64756 -0.012382813 0.16886717 -0.0056773257 -0.20033829 -214.64756 0 259800 -214.64756 -214.64756 0.0076867252 -0.15150761 -0.07457887 0.24914665 -214.64756 0 259900 -214.64756 -214.64756 0.00090381185 -0.011292431 0.016962502 -0.0029586358 -214.64756 0 260000 -214.64756 -214.64756 0.0049383543 0.0057470551 0.0055961509 0.003471857 -214.64756 0 260100 -214.64756 -214.64756 -0.0011931759 -0.0043174146 0.0019697778 -0.0012318909 -214.64756 0 260200 -214.64756 -214.64756 1.7294388e-06 -6.1463442e-05 6.2342694e-05 4.309065e-06 -214.64756 0 260300 -214.64756 -214.64756 -2.1199044e-07 9.5003866e-07 -1.5823009e-06 -3.7090737e-09 -214.64756 0 260400 -214.64756 -214.64756 3.1566693e-08 -1.1535823e-06 3.2763886e-07 9.2064354e-07 -214.64756 0 260500 -214.64756 -214.64756 -4.6726218e-10 -3.5185758e-10 -6.0244717e-10 -4.474818e-10 -214.64756 0 260583 -214.64756 -214.64756 2.145605e-10 8.4987332e-10 4.182983e-10 -6.2449012e-10 -214.64756 0 Loop time of 42.8774 on 1 procs for 1049 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.645835035 -214.64756213 -214.64756213 Force two-norm initial, final = 0.54162 3.84734e-12 Force max component initial, final = 0.488923 2.65002e-12 Final line search alpha, max atom move = 1 2.65002e-12 Iterations, force evaluations = 1049 2097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.694 | 39.694 | 39.694 | 0.0 | 92.57 Neigh | 0.69813 | 0.69813 | 0.69813 | 0.0 | 1.63 Comm | 0.75497 | 0.75497 | 0.75497 | 0.0 | 1.76 Output | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.00 Modify | 0.0027237 | 0.0027237 | 0.0027237 | 0.0 | 0.01 Other | | 1.728 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260583 -214.59685 -214.59685 22.821791 -57.798575 -4.4516586 130.71561 -214.59685 0 260600 -214.59782 -214.59782 0.42728225 10.343522 0.55670802 -9.6183834 -214.59782 0 260700 -214.59803 -214.59803 0.056570973 1.3229117 -4.5635503 3.4103515 -214.59803 0 260800 -214.59803 -214.59803 0.10477217 0.45597703 0.30604555 -0.44770607 -214.59803 0 260900 -214.59803 -214.59803 -0.0041735105 -0.34305436 0.20055078 0.12998305 -214.59803 0 261000 -214.59804 -214.59804 -0.049005117 -0.1201856 0.066052517 -0.092882273 -214.59804 0 261100 -214.59804 -214.59804 -0.038736241 0.0016134804 0.033260039 -0.15108224 -214.59804 0 261200 -214.59804 -214.59804 -0.0021344616 0.0014979539 -0.0024301633 -0.0054711754 -214.59804 0 261300 -214.59804 -214.59804 -3.0080297e-05 0.0010894981 -0.00062979541 -0.00054994359 -214.59804 0 261400 -214.59804 -214.59804 -6.3772382e-05 -5.6624649e-05 -6.917134e-05 -6.5521158e-05 -214.59804 0 261443 -214.59804 -214.59804 3.2963401e-07 -4.7501497e-07 -1.1458571e-07 1.5785027e-06 -214.59804 0 Loop time of 35.5537 on 1 procs for 860 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.596848985 -214.598035555 -214.598035555 Force two-norm initial, final = 0.45341 5.73606e-09 Force max component initial, final = 0.407501 4.92037e-09 Final line search alpha, max atom move = 1 4.92037e-09 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.524 | 32.524 | 32.524 | 0.0 | 91.48 Neigh | 0.83639 | 0.83639 | 0.83639 | 0.0 | 2.35 Comm | 0.86303 | 0.86303 | 0.86303 | 0.0 | 2.43 Output | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.00 Modify | 0.0022645 | 0.0022645 | 0.0022645 | 0.0 | 0.01 Other | | 1.327 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261443 -214.55922 -214.55922 17.787441 -45.402155 -2.461081 101.22556 -214.55922 0 261500 -214.55989 -214.55989 -3.1964672 -3.1828133 -5.035361 -1.3712273 -214.55989 0 261600 -214.55992 -214.55992 0.099940623 0.98926102 -0.15141713 -0.53802201 -214.55992 0 261700 -214.55992 -214.55992 -0.041701831 0.029500324 -0.047625542 -0.10698028 -214.55992 0 261800 -214.55992 -214.55992 -2.022521e-05 0.00029158157 0.0031814265 -0.0035336837 -214.55992 0 261864 -214.55992 -214.55992 -0.00099667141 -0.002089291 -0.00054755433 -0.00035316885 -214.55992 0 Loop time of 17.7832 on 1 procs for 421 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.559218877 -214.559924058 -214.559924058 Force two-norm initial, final = 0.351821 7.40993e-06 Force max component initial, final = 0.315624 6.51628e-06 Final line search alpha, max atom move = 1 6.51628e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.052 | 16.052 | 16.052 | 0.0 | 90.27 Neigh | 0.75951 | 0.75951 | 0.75951 | 0.0 | 4.27 Comm | 0.32412 | 0.32412 | 0.32412 | 0.0 | 1.82 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.00 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.01 Other | | 0.6461 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 Neighbor list builds = 68 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261864 -214.53375 -214.53375 12.110207 -31.055538 -1.4057783 68.791939 -214.53375 0 261900 -214.53405 -214.53405 -1.3688059 -2.3568529 -1.1440328 -0.60553185 -214.53405 0 262000 -214.53408 -214.53408 -0.13279811 -0.1962862 -0.01946353 -0.18264459 -214.53408 0 262100 -214.53408 -214.53408 -0.033074206 0.046160549 -0.073201181 -0.072181985 -214.53408 0 262200 -214.53408 -214.53408 0.0051569857 -0.028990135 -0.020564588 0.06502568 -214.53408 0 262300 -214.53408 -214.53408 -5.3132386e-05 0.00023278859 0.00036894345 -0.0007611292 -214.53408 0 262400 -214.53408 -214.53408 9.7082569e-06 1.6232328e-06 1.429818e-05 1.3203358e-05 -214.53408 0 262500 -214.53408 -214.53408 1.923173e-07 -1.6255214e-07 5.7683559e-07 1.6266847e-07 -214.53408 0 262600 -214.53408 -214.53408 -3.9778582e-08 -8.5278957e-08 7.2592802e-09 -4.131607e-08 -214.53408 0 262700 -214.53408 -214.53408 -4.5158585e-09 -1.5994754e-08 6.0013358e-09 -3.5541573e-09 -214.53408 0 262757 -214.53408 -214.53408 4.9891528e-10 4.0465056e-10 -1.3210278e-10 1.2241981e-09 -214.53408 0 Loop time of 36.6073 on 1 procs for 893 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.533751885 -214.534079121 -214.534079121 Force two-norm initial, final = 0.239363 8.4502e-12 Force max component initial, final = 0.214526 3.81742e-12 Final line search alpha, max atom move = 1 3.81742e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.958 | 33.958 | 33.958 | 0.0 | 92.76 Neigh | 0.62668 | 0.62668 | 0.62668 | 0.0 | 1.71 Comm | 0.38298 | 0.38298 | 0.38298 | 0.0 | 1.05 Output | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.00 Modify | 0.0023518 | 0.0023518 | 0.0023518 | 0.0 | 0.01 Other | | 1.637 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74694 ave 74694 max 74694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74694 Ave neighs/atom = 643.914 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262757 -214.52094 -214.52094 5.9198613 -15.878012 -0.65026721 34.287863 -214.52094 0 262800 -214.52102 -214.52102 -0.41078245 -0.11513526 0.88496038 -2.0021725 -214.52102 0 262900 -214.52103 -214.52103 -0.1582465 -0.28439921 0.038664085 -0.22900437 -214.52103 0 263000 -214.52103 -214.52103 0.086205621 0.0021965978 0.018966431 0.23745383 -214.52103 0 263100 -214.52103 -214.52103 0.0015614977 -0.0022837437 -0.0053199799 0.012288216 -214.52103 0 263200 -214.52103 -214.52103 0.00010137219 -0.00021867666 -0.00039652062 0.00091931384 -214.52103 0 263211 -214.52103 -214.52103 -0.00050605645 -0.002866508 -0.00044881772 0.0017971563 -214.52103 0 Loop time of 18.4663 on 1 procs for 454 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.520940388 -214.521027742 -214.521027742 Force two-norm initial, final = 0.119967 1.09225e-05 Force max component initial, final = 0.106936 8.94086e-06 Final line search alpha, max atom move = 1 8.94086e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.07 | 17.07 | 17.07 | 0.0 | 92.44 Neigh | 0.25589 | 0.25589 | 0.25589 | 0.0 | 1.39 Comm | 0.28473 | 0.28473 | 0.28473 | 0.0 | 1.54 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0011992 | 0.0011992 | 0.0011992 | 0.0 | 0.01 Other | | 0.8546 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74658 ave 74658 max 74658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74658 Ave neighs/atom = 643.603 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 : 263211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263211 -214.52103 -214.52103 0.0046277462 0.020679499 -0.063262995 0.056466735 -214.52103 0 263300 -214.52104 -214.52104 -0.097887911 0.5607272 -0.026628107 -0.82776283 -214.52104 0 263400 -214.52104 -214.52104 -0.049126242 0.010887153 -0.091654015 -0.066611865 -214.52104 0 263500 -214.52104 -214.52104 0.010466218 -0.0085416163 0.018168745 0.021771525 -214.52104 0 263600 -214.52104 -214.52104 0.0076989625 0.010920469 0.011460582 0.00071583623 -214.52104 0 263700 -214.52104 -214.52104 3.8695361e-06 6.4561159e-06 6.0653876e-06 -9.1289518e-07 -214.52104 0 263800 -214.52104 -214.52104 -1.1447082e-08 -1.6466733e-08 -1.4494841e-08 -3.3796701e-09 -214.52104 0 263900 -214.52104 -214.52104 3.2436227e-09 4.5813218e-09 -2.0449194e-09 7.1944657e-09 -214.52104 0 263901 -214.52104 -214.52104 -6.2849214e-09 1.8940197e-09 -1.5101915e-08 -5.6468688e-09 -214.52104 0 Loop time of 27.7357 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.521032928 -214.521039028 -214.521039028 Force two-norm initial, final = 0.00602183 5.07021e-11 Force max component initial, final = 0.00212983 4.71019e-11 Final line search alpha, max atom move = 1 4.71019e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.189 | 26.189 | 26.189 | 0.0 | 94.42 Neigh | 0.024199 | 0.024199 | 0.024199 | 0.0 | 0.09 Comm | 0.43972 | 0.43972 | 0.43972 | 0.0 | 1.59 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.00 Modify | 0.0018697 | 0.0018697 | 0.0018697 | 0.0 | 0.01 Other | | 1.081 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74642 ave 74642 max 74642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74642 Ave neighs/atom = 643.466 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 : 263901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263901 -214.53402 -214.53402 -6.0227631 15.308945 0.67680682 -34.054041 -214.53402 0 264000 -214.5341 -214.5341 0.0013283956 -0.2921537 -0.15322165 0.44936054 -214.5341 0 264100 -214.5341 -214.5341 0.036104787 -0.10945093 0.03532244 0.18244285 -214.5341 0 264200 -214.5341 -214.5341 0.12846078 0.25704093 -0.19679513 0.32513654 -214.5341 0 264300 -214.5341 -214.5341 0.0088301061 0.001610128 0.0095167855 0.015363405 -214.5341 0 264400 -214.5341 -214.5341 0.018690415 0.011584498 0.022557354 0.021929394 -214.5341 0 264500 -214.5341 -214.5341 0.00076057581 0.00033212628 0.00065327666 0.0012963245 -214.5341 0 264600 -214.5341 -214.5341 0.00011500958 7.4567419e-05 8.5502723e-05 0.00018495861 -214.5341 0 264700 -214.5341 -214.5341 -6.4464666e-06 -7.1054917e-06 -3.8202693e-06 -8.4136387e-06 -214.5341 0 264800 -214.5341 -214.5341 -1.7131396e-09 -1.281426e-11 -1.7491305e-09 -3.377474e-09 -214.5341 0 264826 -214.5341 -214.5341 -3.6387791e-10 -5.4207299e-10 -2.6377309e-10 -2.8578764e-10 -214.5341 0 Loop time of 37.5489 on 1 procs for 925 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.534016683 -214.534103584 -214.534103584 Force two-norm initial, final = 0.118551 4.31728e-12 Force max component initial, final = 0.106212 1.69053e-12 Final line search alpha, max atom move = 1 1.69053e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.218 | 35.218 | 35.218 | 0.0 | 93.79 Neigh | 0.3166 | 0.3166 | 0.3166 | 0.0 | 0.84 Comm | 0.61112 | 0.61112 | 0.61112 | 0.0 | 1.63 Output | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.00 Modify | 0.043225 | 0.043225 | 0.043225 | 0.0 | 0.12 Other | | 1.359 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74638 ave 74638 max 74638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74638 Ave neighs/atom = 643.431 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264826 -214.55966 -214.55966 -11.396061 30.497403 2.2372859 -66.922873 -214.55966 0 264900 -214.55996 -214.55996 -0.48630145 -1.5869061 -0.36831046 0.49631225 -214.55996 0 265000 -214.55998 -214.55998 0.52272956 0.65825818 0.26411953 0.64581097 -214.55998 0 265100 -214.55998 -214.55998 -0.05351268 -0.18617669 0.022738458 0.0029001914 -214.55998 0 265200 -214.55998 -214.55998 -0.091336839 -0.15726022 -0.066785305 -0.049964988 -214.55998 0 265300 -214.55998 -214.55998 -0.023231404 -0.025093098 -0.018545727 -0.026055388 -214.55998 0 265400 -214.55998 -214.55998 -0.025129821 -0.034530784 -0.008379682 -0.032478997 -214.55998 0 265500 -214.55998 -214.55998 -0.006488406 -0.0081943187 -0.0055295314 -0.005741368 -214.55998 0 265558 -214.55998 -214.55998 0.00062581135 0.0076849103 -0.013921507 0.0081140311 -214.55998 0 Loop time of 29.8036 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.559658748 -214.55997946 -214.55997946 Force two-norm initial, final = 0.233327 5.58103e-05 Force max component initial, final = 0.208718 4.34154e-05 Final line search alpha, max atom move = 1 4.34154e-05 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.63 | 27.63 | 27.63 | 0.0 | 92.71 Neigh | 0.48843 | 0.48843 | 0.48843 | 0.0 | 1.64 Comm | 0.59454 | 0.59454 | 0.59454 | 0.0 | 1.99 Output | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.00 Modify | 0.0018933 | 0.0018933 | 0.0018933 | 0.0 | 0.01 Other | | 1.088 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74658 ave 74658 max 74658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74658 Ave neighs/atom = 643.603 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 : 265558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265558 -214.59745 -214.59745 -16.996425 43.732417 3.1718263 -97.893519 -214.59745 0 265600 -214.5981 -214.5981 -2.3380921 2.4409638 -7.0676481 -2.3875921 -214.5981 0 265700 -214.59814 -214.59814 0.22966212 1.2570415 0.19988028 -0.76793545 -214.59814 0 265800 -214.59814 -214.59814 -0.035418394 -0.26130011 0.075909145 0.079135783 -214.59814 0 265900 -214.59814 -214.59814 -0.014956895 -0.0087219218 -0.043161174 0.0070124117 -214.59814 0 266000 -214.59814 -214.59814 -0.0048833512 -0.0041315859 -0.0067037538 -0.0038147138 -214.59814 0 266006 -214.59814 -214.59814 1.994028e-05 -0.00010732994 0.00016344625 3.7045318e-06 -214.59814 0 Loop time of 18.5815 on 1 procs for 448 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.597449212 -214.598135794 -214.598135794 Force two-norm initial, final = 0.340112 9.10484e-07 Force max component initial, final = 0.305279 5.09657e-07 Final line search alpha, max atom move = 1 5.09657e-07 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.89 | 16.89 | 16.89 | 0.0 | 90.90 Neigh | 0.62513 | 0.62513 | 0.62513 | 0.0 | 3.36 Comm | 0.309 | 0.309 | 0.309 | 0.0 | 1.66 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0012448 | 0.0012448 | 0.0012448 | 0.0 | 0.01 Other | | 0.7559 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74690 ave 74690 max 74690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74690 Ave neighs/atom = 643.879 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266006 -214.64655 -214.64655 -22.472528 54.661663 4.1864032 -126.26565 -214.64655 0 266100 -214.64768 -214.64768 0.19077849 -2.5467505 3.7825642 -0.6634783 -214.64768 0 266200 -214.64771 -214.64771 0.27334667 0.34017694 0.24720889 0.23265418 -214.64771 0 266300 -214.64771 -214.64771 0.11365858 0.22086332 0.14966413 -0.029551707 -214.64771 0 266400 -214.64771 -214.64771 0.047430428 -0.079355846 0.0033535603 0.21829357 -214.64771 0 266500 -214.64771 -214.64771 0.0011132962 -0.0022725799 0.0060885561 -0.00047608754 -214.64771 0 266527 -214.64771 -214.64771 -0.00013926815 0.00087136118 -0.00070549407 -0.00058367155 -214.64771 0 Loop time of 21.9533 on 1 procs for 521 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.646553214 -214.647706407 -214.647706407 Force two-norm initial, final = 0.436449 5.17224e-06 Force max component initial, final = 0.393701 2.71596e-06 Final line search alpha, max atom move = 1 2.71596e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.872 | 19.872 | 19.872 | 0.0 | 90.52 Neigh | 0.91758 | 0.91758 | 0.91758 | 0.0 | 4.18 Comm | 0.45909 | 0.45909 | 0.45909 | 0.0 | 2.09 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.0013449 | 0.0013449 | 0.0013449 | 0.0 | 0.01 Other | | 0.7028 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266527 -214.70578 -214.70578 -26.595615 63.639519 6.349359 -149.77572 -214.70578 0 266600 -214.70737 -214.70737 1.296069 0.16058476 4.4637133 -0.7360911 -214.70737 0 266700 -214.70742 -214.70742 -0.010238864 2.3273819 0.015300895 -2.3733994 -214.70742 0 266800 -214.70743 -214.70743 0.50087696 0.56786224 0.93124781 0.0035208165 -214.70743 0 266900 -214.70744 -214.70744 0.030692668 0.31690214 0.82178511 -1.0466092 -214.70744 0 267000 -214.70744 -214.70744 0.092971535 0.10068814 0.10412631 0.074100163 -214.70744 0 267100 -214.70744 -214.70744 0.15759689 0.056811386 0.20985729 0.20612199 -214.70744 0 267200 -214.70744 -214.70744 0.099629278 0.1524832 0.034949515 0.11145512 -214.70744 0 267300 -214.70744 -214.70744 0.0075202656 0.033827683 0.039555317 -0.050822203 -214.70744 0 267400 -214.70744 -214.70744 -2.1935361e-07 -3.4519677e-05 4.7282287e-05 -1.3420671e-05 -214.70744 0 267500 -214.70744 -214.70744 4.3308782e-08 -2.0230296e-06 7.2779466e-06 -5.1249906e-06 -214.70744 0 267600 -214.70744 -214.70744 1.6314604e-08 5.7390851e-09 8.9777326e-09 3.4226995e-08 -214.70744 0 267700 -214.70744 -214.70744 -1.5980357e-08 -1.2811001e-08 -5.4166668e-08 1.9036596e-08 -214.70744 0 267748 -214.70744 -214.70744 -1.0276279e-09 -7.5069941e-10 -1.1707885e-09 -1.1613958e-09 -214.70744 0 Loop time of 51.8175 on 1 procs for 1221 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.705776231 -214.707439184 -214.707439184 Force two-norm initial, final = 0.516444 7.74416e-12 Force max component initial, final = 0.466921 3.64937e-12 Final line search alpha, max atom move = 1 3.64937e-12 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.482 | 46.482 | 46.482 | 0.0 | 89.70 Neigh | 2.4705 | 2.4705 | 2.4705 | 0.0 | 4.77 Comm | 0.90919 | 0.90919 | 0.90919 | 0.0 | 1.75 Output | 0.021105 | 0.021105 | 0.021105 | 0.0 | 0.04 Modify | 0.019488 | 0.019488 | 0.019488 | 0.0 | 0.04 Other | | 1.915 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 Neighbor list builds = 216 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267748 -214.77342 -214.77342 -29.662037 69.821377 9.2530539 -168.06054 -214.77342 0 267800 -214.77544 -214.77544 -1.9967195 8.1316607 -7.9853608 -6.1364586 -214.77544 0 267900 -214.77557 -214.77557 -1.2460903 -1.416699 -2.0876331 -0.23393882 -214.77557 0 268000 -214.77557 -214.77557 -0.38187277 -0.31713763 -0.14858498 -0.67989571 -214.77557 0 268100 -214.77557 -214.77557 0.670096 1.1424884 0.32577139 0.54202823 -214.77557 0 268200 -214.77557 -214.77557 0.0062298944 0.14040968 -0.069145448 -0.052574547 -214.77557 0 268283 -214.77557 -214.77557 4.9725011e-05 -0.0013125177 0.0040844133 -0.0026227206 -214.77557 0 Loop time of 24.093 on 1 procs for 535 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 = -214.773419531 -214.775573914 -214.775573914 Force two-norm initial, final = 0.577941 1.66473e-05 Force max component initial, final = 0.523811 1.27282e-05 Final line search alpha, max atom move = 1 1.27282e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.31 | 21.31 | 21.31 | 0.0 | 88.45 Neigh | 1.3386 | 1.3386 | 1.3386 | 0.0 | 5.56 Comm | 0.34741 | 0.34741 | 0.34741 | 0.0 | 1.44 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0014529 | 0.0014529 | 0.0014529 | 0.0 | 0.01 Other | | 1.095 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74934 ave 74934 max 74934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74934 Ave neighs/atom = 645.983 Neighbor list builds = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268283 -214.84723 -214.84723 -31.851197 71.620014 13.021914 -180.19552 -214.84723 0 268300 -214.84933 -214.84933 -5.9404378 -11.584848 -5.8741499 -0.36231533 -214.84933 0 268400 -214.84972 -214.84972 -4.636307 -5.8672856 -10.178712 2.1370764 -214.84972 0 268500 -214.84978 -214.84978 -1.2882048 -2.5924693 -0.25680687 -1.0153382 -214.84978 0 268600 -214.84978 -214.84978 -0.033087859 0.098996813 0.16926339 -0.36752378 -214.84978 0 268700 -214.84978 -214.84978 0.13922698 0.28357848 0.13006775 0.0040347184 -214.84978 0 268800 -214.84978 -214.84978 -0.0023517989 0.054485817 -0.019853283 -0.041687931 -214.84978 0 268900 -214.84978 -214.84978 -0.00010179563 -0.00044242017 0.00091029585 -0.00077326258 -214.84978 0 269000 -214.84978 -214.84978 -7.1107951e-06 -7.4235814e-06 -2.8449082e-05 1.4540278e-05 -214.84978 0 269100 -214.84978 -214.84978 4.9120596e-05 0.00013076052 -0.00010554873 0.00012215 -214.84978 0 269155 -214.84978 -214.84978 -0.00012435956 -5.0056737e-05 -0.00021990064 -0.00010312131 -214.84978 0 Loop time of 39.4653 on 1 procs for 872 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 = -214.847231277 -214.849778222 -214.849778222 Force two-norm initial, final = 0.616537 7.73963e-07 Force max component initial, final = 0.561499 6.85098e-07 Final line search alpha, max atom move = 1 6.85098e-07 Iterations, force evaluations = 872 1743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.173 | 35.173 | 35.173 | 0.0 | 89.12 Neigh | 1.9436 | 1.9436 | 1.9436 | 0.0 | 4.92 Comm | 0.69363 | 0.69363 | 0.69363 | 0.0 | 1.76 Output | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.00 Modify | 0.018699 | 0.018699 | 0.018699 | 0.0 | 0.05 Other | | 1.636 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75010 ave 75010 max 75010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75010 Ave neighs/atom = 646.638 Neighbor list builds = 166 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269155 -214.9243 -214.9243 -32.921811 68.741075 17.545784 -185.05229 -214.9243 0 269200 -214.92692 -214.92692 2.0413436 3.6192571 0.61218174 1.8925919 -214.92692 0 269300 -214.92706 -214.92706 1.36752 0.50404087 1.9648359 1.6336832 -214.92706 0 269400 -214.92707 -214.92707 0.32312369 0.65525951 0.63861299 -0.32450142 -214.92707 0 269500 -214.92707 -214.92707 0.011357099 0.011091028 0.010264487 0.012715783 -214.92707 0 269600 -214.92707 -214.92707 -0.0027930122 -0.0040981503 -0.0046569548 0.00037606858 -214.92707 0 269700 -214.92707 -214.92707 -2.1573739e-07 3.2227134e-07 1.663727e-07 -1.1358562e-06 -214.92707 0 269800 -214.92707 -214.92707 -4.8462181e-08 7.2027107e-08 -1.7151344e-07 -4.5900215e-08 -214.92707 0 269900 -214.92707 -214.92707 1.6720837e-10 -3.5620896e-09 4.6217427e-09 -5.5802805e-10 -214.92707 0 270000 -214.92707 -214.92707 4.4715196e-09 1.2469993e-08 2.6956088e-09 -1.7510429e-09 -214.92707 0 270087 -214.92707 -214.92707 1.7609234e-10 -2.6118889e-10 2.1067483e-10 5.787911e-10 -214.92707 0 Loop time of 40.9167 on 1 procs for 932 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 = -214.924303149 -214.927067331 -214.927067331 Force two-norm initial, final = 0.628915 2.18087e-12 Force max component initial, final = 0.57649 1.80352e-12 Final line search alpha, max atom move = 1 1.80352e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.402 | 37.402 | 37.402 | 0.0 | 91.41 Neigh | 1.0246 | 1.0246 | 1.0246 | 0.0 | 2.50 Comm | 0.91574 | 0.91574 | 0.91574 | 0.0 | 2.24 Output | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.00 Modify | 0.022987 | 0.022987 | 0.022987 | 0.0 | 0.06 Other | | 1.551 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75054 ave 75054 max 75054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75054 Ave neighs/atom = 647.017 Neighbor list builds = 81 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270087 -215.00112 -215.00112 -32.509273 60.81608 23.159005 -181.50291 -215.00112 0 270100 -215.00317 -215.00317 -12.369946 -0.93447913 -25.466303 -10.709056 -215.00317 0 270200 -215.00377 -215.00377 0.64236396 2.1749881 -3.6106797 3.3627836 -215.00377 0 270300 -215.00384 -215.00384 0.61681541 0.63525509 0.049322385 1.1658688 -215.00384 0 270400 -215.00384 -215.00384 -0.033070439 -0.094232348 -0.046050826 0.041071858 -215.00384 0 270500 -215.00385 -215.00385 0.0256074 0.0049913089 0.09913232 -0.027301429 -215.00385 0 270600 -215.00385 -215.00385 -0.0453328 -0.010525952 -0.24639462 0.12092217 -215.00385 0 270700 -215.00385 -215.00385 -0.015042412 -0.010857694 -0.017104655 -0.017164887 -215.00385 0 270800 -215.00385 -215.00385 0.0051142896 0.014183506 0.0068480448 -0.0056886823 -215.00385 0 270900 -215.00385 -215.00385 0.00014143669 0.00017667819 9.171799e-05 0.00015591389 -215.00385 0 271000 -215.00385 -215.00385 1.3237134e-06 -5.3922227e-06 5.7474354e-06 3.6159274e-06 -215.00385 0 271100 -215.00385 -215.00385 -3.3271748e-09 -6.3670414e-10 -2.7048521e-09 -6.639968e-09 -215.00385 0 271164 -215.00385 -215.00385 7.5379426e-10 -2.813616e-09 1.2722152e-08 -7.6471537e-09 -215.00385 0 Loop time of 48.7365 on 1 procs for 1077 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 = -215.001115203 -215.003846502 -215.003846502 Force two-norm initial, final = 0.612091 4.71941e-11 Force max component initial, final = 0.565291 3.96145e-11 Final line search alpha, max atom move = 1 3.96145e-11 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.944 | 43.944 | 43.944 | 0.0 | 90.17 Neigh | 2.1857 | 2.1857 | 2.1857 | 0.0 | 4.48 Comm | 0.7521 | 0.7521 | 0.7521 | 0.0 | 1.54 Output | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.00 Modify | 0.024105 | 0.024105 | 0.024105 | 0.0 | 0.05 Other | | 1.83 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 190 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271164 -215.07358 -215.07358 -30.85267 46.947579 29.313871 -168.81946 -215.07358 0 271200 -215.07578 -215.07578 -0.36408907 -2.7088858 -0.75122687 2.3678455 -215.07578 0 271300 -215.07597 -215.07597 0.27058011 -1.2103664 0.61843988 1.4036668 -215.07597 0 271400 -215.07599 -215.07599 1.5013713 -0.10574597 3.0526431 1.5572169 -215.07599 0 271500 -215.076 -215.076 -0.10944109 -0.2694552 0.29587729 -0.35474538 -215.076 0 271600 -215.076 -215.076 -0.040181186 -7.7283491e-05 0.015784118 -0.13625039 -215.076 0 271700 -215.076 -215.076 -0.015036199 -0.047844698 0.07712415 -0.074388048 -215.076 0 271800 -215.076 -215.076 -0.0052222536 -0.01045326 -0.0028252377 -0.0023882631 -215.076 0 271900 -215.076 -215.076 0.0024314811 0.0021324007 0.0026721987 0.0024898438 -215.076 0 272000 -215.076 -215.076 3.379927e-06 2.203421e-06 5.3310926e-06 2.6052675e-06 -215.076 0 272100 -215.076 -215.076 -9.7868427e-07 7.2838182e-07 -1.2666075e-06 -2.3978272e-06 -215.076 0 272200 -215.076 -215.076 -3.0465951e-06 -7.7226507e-07 -7.5185777e-06 -8.489426e-07 -215.076 0 272300 -215.076 -215.076 -3.0324412e-08 2.5294575e-07 1.1055978e-07 -4.5447877e-07 -215.076 0 272400 -215.076 -215.076 -1.5994706e-09 -5.0043363e-09 -7.7269439e-10 9.7861871e-10 -215.076 0 272410 -215.076 -215.076 -6.1074551e-09 -5.9647071e-09 9.1991545e-09 -2.1556813e-08 -215.076 0 Loop time of 52.9697 on 1 procs for 1246 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 = -215.073577664 -215.075999152 -215.075999152 Force two-norm initial, final = 0.564216 7.93106e-11 Force max component initial, final = 0.525662 6.71394e-11 Final line search alpha, max atom move = 1 6.71394e-11 Iterations, force evaluations = 1246 2491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.623 | 48.623 | 48.623 | 0.0 | 91.79 Neigh | 1.2712 | 1.2712 | 1.2712 | 0.0 | 2.40 Comm | 0.97017 | 0.97017 | 0.97017 | 0.0 | 1.83 Output | 0.021172 | 0.021172 | 0.021172 | 0.0 | 0.04 Modify | 0.0033646 | 0.0033646 | 0.0033646 | 0.0 | 0.01 Other | | 2.081 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272410 -215.13737 -215.13737 -26.699636 29.49384 36.742397 -146.33514 -215.13737 0 272500 -215.13911 -215.13911 5.3502125 5.1098335 7.2385738 3.70223 -215.13911 0 272600 -215.13923 -215.13923 -0.84431076 -1.082054 7.9763872 -9.4272655 -215.13923 0 272700 -215.13924 -215.13924 0.32266242 0.041269347 1.0387607 -0.11204284 -215.13924 0 272800 -215.13924 -215.13924 0.43972975 -0.070737747 -0.75343305 2.14336 -215.13924 0 272900 -215.13924 -215.13924 0.15980487 -0.079490141 0.32397685 0.23492788 -215.13924 0 273000 -215.13924 -215.13924 0.027167193 0.026435867 0.0083875462 0.046678166 -215.13924 0 273100 -215.13924 -215.13924 0.051228912 0.09365674 0.033644477 0.02638552 -215.13924 0 273200 -215.13924 -215.13924 -0.00344336 -0.001491711 -0.005174043 -0.0036643259 -215.13924 0 273300 -215.13924 -215.13924 -7.9929678e-06 2.0523623e-05 -2.9877029e-05 -1.4625497e-05 -215.13924 0 273400 -215.13924 -215.13924 -3.5189603e-07 1.1056771e-07 -7.5976e-07 -4.0649582e-07 -215.13924 0 273461 -215.13924 -215.13924 5.3289126e-09 6.7319172e-09 4.7934799e-09 4.4613409e-09 -215.13924 0 Loop time of 45.464 on 1 procs for 1051 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.137373884 -215.139241403 -215.139241403 Force two-norm initial, final = 0.488354 4.42987e-11 Force max component initial, final = 0.455552 2.09498e-11 Final line search alpha, max atom move = 1 2.09498e-11 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.088 | 40.088 | 40.088 | 0.0 | 88.18 Neigh | 2.7435 | 2.7435 | 2.7435 | 0.0 | 6.03 Comm | 0.80548 | 0.80548 | 0.80548 | 0.0 | 1.77 Output | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.00 Modify | 0.0027952 | 0.0027952 | 0.0027952 | 0.0 | 0.01 Other | | 1.824 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 248 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273461 -215.18845 -215.18845 -21.374456 7.2600408 44.401339 -115.78475 -215.18845 0 273500 -215.18954 -215.18954 1.1310726 -0.2589446 1.5637701 2.0883922 -215.18954 0 273600 -215.18965 -215.18965 -0.23141899 0.66998715 -1.1854005 -0.1788436 -215.18965 0 273700 -215.18965 -215.18965 0.037988254 -0.010376146 0.11378503 0.010555877 -215.18965 0 273800 -215.18965 -215.18965 0.055301084 -0.11018973 -0.009608193 0.28570117 -215.18965 0 273900 -215.18965 -215.18965 9.0105566e-05 -0.00043149584 2.9024578e-05 0.00067278796 -215.18965 0 274000 -215.18965 -215.18965 5.1012814e-06 -3.5302598e-05 -1.4740343e-05 6.5346785e-05 -215.18965 0 274100 -215.18965 -215.18965 6.2101304e-07 -3.3439498e-06 -2.8927958e-06 8.0997847e-06 -215.18965 0 274191 -215.18965 -215.18965 -2.1752827e-07 -2.940414e-07 -1.9134683e-07 -1.6719659e-07 -215.18965 0 Loop time of 30.4602 on 1 procs for 730 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.18845269 -215.189651829 -215.189651829 Force two-norm initial, final = 0.394356 1.21102e-09 Force max component initial, final = 0.360381 9.15024e-10 Final line search alpha, max atom move = 1 9.15024e-10 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.636 | 27.636 | 27.636 | 0.0 | 90.73 Neigh | 0.91963 | 0.91963 | 0.91963 | 0.0 | 3.02 Comm | 0.64199 | 0.64199 | 0.64199 | 0.0 | 2.11 Output | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.00 Modify | 0.001878 | 0.001878 | 0.001878 | 0.0 | 0.01 Other | | 1.26 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 90 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274191 -215.22373 -215.22373 -14.62533 -16.594174 51.655599 -78.937414 -215.22373 0 274200 -215.2241 -215.2241 0.53410256 -10.286911 25.636159 -13.746941 -215.2241 0 274300 -215.22431 -215.22431 -1.3059743 -3.7749976 -0.39677166 0.25384627 -215.22431 0 274400 -215.22431 -215.22431 0.0031083881 0.0016844837 0.0096261667 -0.0019854861 -215.22431 0 274500 -215.22431 -215.22431 0.017291219 0.0049355808 0.018461997 0.028476078 -215.22431 0 274600 -215.22431 -215.22431 -0.00034992018 -0.00028892561 0.00073969933 -0.0015005343 -215.22431 0 274700 -215.22431 -215.22431 -0.0010403695 -0.00090539165 -0.00064594101 -0.0015697759 -215.22431 0 274800 -215.22431 -215.22431 -0.00081394987 -0.0013963355 -0.00032281499 -0.00072269909 -215.22431 0 274841 -215.22431 -215.22431 1.5136597e-05 2.6447336e-05 3.3830129e-05 -1.4867674e-05 -215.22431 0 Loop time of 26.8327 on 1 procs for 650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.223725355 -215.224309523 -215.224309523 Force two-norm initial, final = 0.302898 3.13732e-07 Force max component initial, final = 0.245659 1.05251e-07 Final line search alpha, max atom move = 1 1.05251e-07 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.967 | 24.967 | 24.967 | 0.0 | 93.05 Neigh | 0.70674 | 0.70674 | 0.70674 | 0.0 | 2.63 Comm | 0.35997 | 0.35997 | 0.35997 | 0.0 | 1.34 Output | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.00 Modify | 0.0018206 | 0.0018206 | 0.0018206 | 0.0 | 0.01 Other | | 0.7966 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 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 : 274841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274841 -215.24171 -215.24171 -7.6689947 -40.715517 57.992736 -40.284203 -215.24171 0 274900 -215.24189 -215.24189 0.37864516 0.76064731 -0.1172464 0.49253457 -215.24189 0 275000 -215.2419 -215.2419 0.20320533 0.28844331 0.1042387 0.216934 -215.2419 0 275100 -215.2419 -215.2419 -0.08831437 -0.022034659 -0.17705169 -0.065856759 -215.2419 0 275200 -215.2419 -215.2419 -0.0073362269 -0.0097122441 -0.0014680389 -0.010828397 -215.2419 0 275300 -215.2419 -215.2419 -0.016874695 -0.010933112 -0.0025684979 -0.037122476 -215.2419 0 275400 -215.2419 -215.2419 -0.00053899 -0.00047488418 -0.00042655326 -0.00071553256 -215.2419 0 275500 -215.2419 -215.2419 -6.1154686e-06 7.9779042e-06 1.2339728e-05 -3.8664038e-05 -215.2419 0 275600 -215.2419 -215.2419 6.3050732e-06 6.5058348e-06 6.5220828e-06 5.8873019e-06 -215.2419 0 275621 -215.2419 -215.2419 -1.902049e-07 -1.479015e-06 -2.5711976e-06 3.4795979e-06 -215.2419 0 Loop time of 31.9947 on 1 procs for 780 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.241711921 -215.241898419 -215.241898419 Force two-norm initial, final = 0.255178 1.43912e-08 Force max component initial, final = 0.180461 1.08285e-08 Final line search alpha, max atom move = 1 1.08285e-08 Iterations, force evaluations = 780 1559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.067 | 30.067 | 30.067 | 0.0 | 93.98 Neigh | 0.53205 | 0.53205 | 0.53205 | 0.0 | 1.66 Comm | 0.39245 | 0.39245 | 0.39245 | 0.0 | 1.23 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.0021255 | 0.0021255 | 0.0021255 | 0.0 | 0.01 Other | | 1 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 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 : 275621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275621 -215.24291 -215.24291 0.039810757 -61.219095 62.670002 -1.3314739 -215.24291 0 275700 -215.24297 -215.24297 -0.27506866 -0.17258524 -0.43895785 -0.21366288 -215.24297 0 275800 -215.24297 -215.24297 0.2077149 0.098664727 0.29358088 0.2308991 -215.24297 0 275900 -215.24297 -215.24297 -0.0077052786 -0.0096883808 -0.011533445 -0.0018940097 -215.24297 0 276000 -215.24297 -215.24297 0.00052582117 -0.013824389 0.010103576 0.0052982766 -215.24297 0 276100 -215.24297 -215.24297 0.00018984035 -0.00033756344 0.00072797498 0.00017910949 -215.24297 0 276187 -215.24297 -215.24297 -1.0215916e-06 1.3691319e-05 -2.4215778e-05 7.4596841e-06 -215.24297 0 Loop time of 22.8846 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.242909671 -215.242973091 -215.242973091 Force two-norm initial, final = 0.272729 9.041e-08 Force max component initial, final = 0.195006 7.53295e-08 Final line search alpha, max atom move = 1 7.53295e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.576 | 21.576 | 21.576 | 0.0 | 94.28 Neigh | 0.06927 | 0.06927 | 0.06927 | 0.0 | 0.30 Comm | 0.37237 | 0.37237 | 0.37237 | 0.0 | 1.63 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0014944 | 0.0014944 | 0.0014944 | 0.0 | 0.01 Other | | 0.8654 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276187 -215.22968 -215.22968 5.1091868 -78.517997 63.850364 29.995193 -215.22968 0 276200 -215.22982 -215.22982 -0.32930629 -1.5763023 0.62922943 -0.040846043 -215.22982 0 276300 -215.22984 -215.22984 -0.0084120996 -0.018329068 -0.022270323 0.015363092 -215.22984 0 276400 -215.22984 -215.22984 0.012308555 0.064924382 -0.14319786 0.11519915 -215.22984 0 276500 -215.22984 -215.22984 0.00034878617 -0.0011674898 -0.00043347991 0.0026473282 -215.22984 0 276600 -215.22984 -215.22984 -2.9711958e-05 -1.2582638e-05 -5.0575742e-05 -2.5977495e-05 -215.22984 0 276700 -215.22984 -215.22984 -2.2482591e-06 -2.1121643e-05 -1.8230258e-06 1.6199892e-05 -215.22984 0 276800 -215.22984 -215.22984 1.0231962e-05 7.3939028e-06 2.0463274e-05 2.8387084e-06 -215.22984 0 276900 -215.22984 -215.22984 1.1283622e-08 -3.426432e-06 1.6020759e-05 -1.2560476e-05 -215.22984 0 276965 -215.22984 -215.22984 -3.7208448e-10 5.688977e-08 -3.1373305e-08 -2.6632719e-08 -215.22984 0 Loop time of 31.8484 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.229679025 -215.22984113 -215.22984113 Force two-norm initial, final = 0.329165 2.21699e-10 Force max component initial, final = 0.244319 1.77088e-10 Final line search alpha, max atom move = 1 1.77088e-10 Iterations, force evaluations = 778 1555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.487 | 29.487 | 29.487 | 0.0 | 92.59 Neigh | 0.36652 | 0.36652 | 0.36652 | 0.0 | 1.15 Comm | 0.58369 | 0.58369 | 0.58369 | 0.0 | 1.83 Output | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.00 Modify | 0.0020156 | 0.0020156 | 0.0020156 | 0.0 | 0.01 Other | | 1.408 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 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 : 276965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276965 -215.20377 -215.20377 11.431126 -1.9962925 -24.305541 60.59521 -215.20377 0 277000 -215.20407 -215.20407 0.70975939 -5.6314703 2.995816 4.7649325 -215.20407 0 277100 -215.20409 -215.20409 0.20250236 0.30275832 0.12981685 0.17493192 -215.20409 0 277200 -215.20409 -215.20409 0.064445079 0.19910569 0.076253469 -0.082023928 -215.20409 0 277300 -215.20409 -215.20409 0.041770539 0.072024346 0.078775423 -0.025488151 -215.20409 0 277400 -215.20409 -215.20409 -0.00068405458 -0.0028575151 0.0047798283 -0.0039744769 -215.20409 0 277445 -215.20409 -215.20409 6.9766443e-05 7.94362e-05 7.435536e-05 5.550777e-05 -215.20409 0 Loop time of 19.7722 on 1 procs for 480 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.203770474 -215.204091272 -215.204091272 Force two-norm initial, final = 0.207286 4.04274e-07 Force max component initial, final = 0.188556 2.47202e-07 Final line search alpha, max atom move = 1 2.47202e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.158 | 18.158 | 18.158 | 0.0 | 91.83 Neigh | 0.41374 | 0.41374 | 0.41374 | 0.0 | 2.09 Comm | 0.32232 | 0.32232 | 0.32232 | 0.0 | 1.63 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0012391 | 0.0012391 | 0.0012391 | 0.0 | 0.01 Other | | 0.8769 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277445 -215.17506 -215.17506 12.295296 -87.129437 56.392768 67.622555 -215.17506 0 277500 -215.17549 -215.17549 -4.8972758 4.485854 -2.4135149 -16.764167 -215.17549 0 277600 -215.17553 -215.17553 -0.94375221 -2.1736914 0.29277306 -0.95033834 -215.17553 0 277700 -215.17553 -215.17553 0.025938413 0.45508707 -0.15371228 -0.22355955 -215.17553 0 277800 -215.17553 -215.17553 0.006302412 0.0095548524 -0.027496533 0.036848917 -215.17553 0 277900 -215.17553 -215.17553 -0.067863235 -0.16468956 -0.055707077 0.016806936 -215.17553 0 278000 -215.17553 -215.17553 -0.0015040699 -0.0034156548 -0.002806278 0.0017097229 -215.17553 0 278085 -215.17553 -215.17553 0.00091214179 0.00038821924 -0.00053634288 0.002884549 -215.17553 0 Loop time of 26.6975 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.175063167 -215.175534373 -215.175534373 Force two-norm initial, final = 0.388206 9.48004e-06 Force max component initial, final = 0.271142 8.97553e-06 Final line search alpha, max atom move = 1 8.97553e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.231 | 24.231 | 24.231 | 0.0 | 90.76 Neigh | 0.8931 | 0.8931 | 0.8931 | 0.0 | 3.35 Comm | 0.43059 | 0.43059 | 0.43059 | 0.0 | 1.61 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0016456 | 0.0016456 | 0.0016456 | 0.0 | 0.01 Other | | 1.14 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 Neighbor list builds = 74 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278085 -215.1406 -215.1406 15.192683 -89.866882 53.372394 82.072538 -215.1406 0 278100 -215.14113 -215.14113 6.451036 -0.72355021 11.913297 8.1633609 -215.14113 0 278200 -215.14123 -215.14123 -0.39001182 0.075100336 -1.9629661 0.71783033 -215.14123 0 278300 -215.14123 -215.14123 0.42448734 0.41592081 0.40637086 0.45117036 -215.14123 0 278400 -215.14124 -215.14124 -0.14581038 0.2988974 -0.24438423 -0.4919443 -215.14124 0 278500 -215.14124 -215.14124 0.019463055 0.097353867 0.22391676 -0.26288146 -215.14124 0 278600 -215.14124 -215.14124 -0.030079602 -0.038302577 0.050108898 -0.10204513 -215.14124 0 278700 -215.14124 -215.14124 -0.0026122999 -0.00083231112 0.0032267509 -0.010231339 -215.14124 0 278758 -215.14124 -215.14124 0.0044561167 0.0015486391 0.0010958703 0.010723841 -215.14124 0 Loop time of 27.6088 on 1 procs for 673 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.140600019 -215.14123722 -215.14123722 Force two-norm initial, final = 0.417235 6.09026e-05 Force max component initial, final = 0.279683 3.33703e-05 Final line search alpha, max atom move = 1 3.33703e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.358 | 25.358 | 25.358 | 0.0 | 91.85 Neigh | 0.39025 | 0.39025 | 0.39025 | 0.0 | 1.41 Comm | 0.68696 | 0.68696 | 0.68696 | 0.0 | 2.49 Output | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.00 Modify | 0.022074 | 0.022074 | 0.022074 | 0.0 | 0.08 Other | | 1.151 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74578 ave 74578 max 74578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74578 Ave neighs/atom = 642.914 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 : 278758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278758 -215.10455 -215.10455 15.573517 -87.256172 48.173815 85.802907 -215.10455 0 278800 -215.10519 -215.10519 -0.47554108 -0.35569778 -0.45137841 -0.61954703 -215.10519 0 278900 -215.10523 -215.10523 -0.36533882 -1.0899081 -0.95712994 0.95102159 -215.10523 0 279000 -215.10523 -215.10523 0.24490788 0.2058789 0.51185854 0.0169862 -215.10523 0 279100 -215.10523 -215.10523 -0.00071956752 -0.0080690182 0.0076734119 -0.0017630962 -215.10523 0 279200 -215.10523 -215.10523 -1.0863496e-05 -4.9708945e-06 -1.6695031e-05 -1.0924562e-05 -215.10523 0 279300 -215.10523 -215.10523 4.0598633e-11 1.5690397e-08 7.7983874e-08 -9.3552476e-08 -215.10523 0 279400 -215.10523 -215.10523 -1.9750751e-10 -1.531824e-09 5.1716661e-10 4.2213492e-10 -215.10523 0 279416 -215.10523 -215.10523 -3.5523291e-10 1.1288068e-09 -1.8792483e-09 -3.1525722e-10 -215.10523 0 Loop time of 27.1223 on 1 procs for 658 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.104548432 -215.105225724 -215.105225724 Force two-norm initial, final = 0.413397 1.21641e-11 Force max component initial, final = 0.271584 5.84848e-12 Final line search alpha, max atom move = 1 5.84848e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.912 | 24.912 | 24.912 | 0.0 | 91.85 Neigh | 0.66139 | 0.66139 | 0.66139 | 0.0 | 2.44 Comm | 0.46264 | 0.46264 | 0.46264 | 0.0 | 1.71 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.0017598 | 0.0017598 | 0.0017598 | 0.0 | 0.01 Other | | 1.084 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74306 ave 74306 max 74306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74306 Ave neighs/atom = 640.569 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 : 279416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279416 -215.07046 -215.07046 15.303434 -77.939276 41.120886 82.728694 -215.07046 0 279500 -215.07105 -215.07105 3.3180212 0.92268842 3.3305147 5.7008606 -215.07105 0 279600 -215.07105 -215.07105 -0.70798743 -0.37943963 -1.2003208 -0.54420191 -215.07105 0 279700 -215.07105 -215.07105 -0.55582147 -1.3911607 -0.06407672 -0.21222698 -215.07105 0 279800 -215.07105 -215.07105 0.012680412 0.096259733 0.21895944 -0.27717794 -215.07105 0 279900 -215.07105 -215.07105 0.0054672138 0.0044625403 0.0075334172 0.0044056838 -215.07105 0 280000 -215.07105 -215.07105 0.0016945305 0.0021364725 0.0019774562 0.00096966285 -215.07105 0 280100 -215.07105 -215.07105 6.7527563e-05 0.0001304512 4.6423896e-05 2.5707588e-05 -215.07105 0 280200 -215.07105 -215.07105 2.9513504e-08 -4.1633032e-07 -4.6485551e-07 9.6972635e-07 -215.07105 0 280254 -215.07105 -215.07105 5.2538734e-07 7.4665994e-07 6.9175062e-07 1.3775145e-07 -215.07105 0 Loop time of 34.2877 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 = -215.070455092 -215.071054874 -215.071054874 Force two-norm initial, final = 0.380218 3.20085e-09 Force max component initial, final = 0.257519 2.32514e-09 Final line search alpha, max atom move = 1 2.32514e-09 Iterations, force evaluations = 838 1675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.736 | 31.736 | 31.736 | 0.0 | 92.56 Neigh | 0.48328 | 0.48328 | 0.48328 | 0.0 | 1.41 Comm | 0.58326 | 0.58326 | 0.58326 | 0.0 | 1.70 Output | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.00 Modify | 0.0021763 | 0.0021763 | 0.0021763 | 0.0 | 0.01 Other | | 1.482 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74222 ave 74222 max 74222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74222 Ave neighs/atom = 639.845 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 : 280254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280254 -215.04118 -215.04118 12.972116 -64.703385 32.986538 70.633196 -215.04118 0 280300 -215.04159 -215.04159 0.16590166 0.45791736 0.1972663 -0.15747868 -215.04159 0 280400 -215.04162 -215.04162 -0.11127775 -0.99965055 1.5102418 -0.84442451 -215.04162 0 280500 -215.04162 -215.04162 0.066316874 -0.242629 0.31729644 0.12428319 -215.04162 0 280600 -215.04162 -215.04162 0.059465262 -0.128123 0.23078668 0.075732107 -215.04162 0 280700 -215.04162 -215.04162 0.023480157 0.050479506 0.049411604 -0.029450638 -215.04162 0 280800 -215.04162 -215.04162 0.036130381 0.051526795 0.03006544 0.02679891 -215.04162 0 280900 -215.04162 -215.04162 -0.0036313275 -0.0095734574 -0.0031692773 0.0018487522 -215.04162 0 281000 -215.04162 -215.04162 2.3964023e-05 0.00042942682 -0.00028587884 -7.165591e-05 -215.04162 0 281100 -215.04162 -215.04162 1.9119552e-07 5.3339054e-07 4.8173887e-07 -4.4154284e-07 -215.04162 0 281200 -215.04162 -215.04162 1.1430879e-08 -3.1085031e-08 5.6025767e-08 9.3518992e-09 -215.04162 0 281231 -215.04162 -215.04162 -4.1571081e-09 -2.1378607e-09 -7.3308943e-09 -3.0025694e-09 -215.04162 0 Loop time of 39.952 on 1 procs for 977 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.041180529 -215.041617785 -215.041617785 Force two-norm initial, final = 0.318902 2.61874e-11 Force max component initial, final = 0.21989 2.28208e-11 Final line search alpha, max atom move = 1 2.28208e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.166 | 37.166 | 37.166 | 0.0 | 93.03 Neigh | 0.54564 | 0.54564 | 0.54564 | 0.0 | 1.37 Comm | 0.61477 | 0.61477 | 0.61477 | 0.0 | 1.54 Output | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.00 Modify | 0.043255 | 0.043255 | 0.043255 | 0.0 | 0.11 Other | | 1.582 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74362 ave 74362 max 74362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74362 Ave neighs/atom = 641.052 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 : 281231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281231 -215.01887 -215.01887 9.4879937 -48.836726 23.715212 53.585496 -215.01887 0 281300 -215.0191 -215.0191 0.24231161 -0.64862217 0.11290042 1.2626566 -215.0191 0 281400 -215.01912 -215.01912 -0.64690286 -1.3816439 -0.47712112 -0.081943506 -215.01912 0 281500 -215.01912 -215.01912 -0.36670206 -0.46357967 0.097602342 -0.73412884 -215.01912 0 281600 -215.01912 -215.01912 -0.11763173 0.31300713 -0.73820115 0.072298846 -215.01912 0 281700 -215.01912 -215.01912 -0.0047252403 -0.0018355893 -0.0013949211 -0.01094521 -215.01912 0 281800 -215.01912 -215.01912 0.0048661255 0.0051607654 0.004988457 0.0044491542 -215.01912 0 281900 -215.01912 -215.01912 -0.0056863743 -0.0036562107 -0.00035915164 -0.01304376 -215.01912 0 281943 -215.01912 -215.01912 5.5199051e-05 -0.0091973109 0.0066237887 0.0027391194 -215.01912 0 Loop time of 29.2638 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 = energy tolerance Energy initial, next-to-last, final = -215.018867488 -215.01912022 -215.01912022 Force two-norm initial, final = 0.240219 3.64928e-05 Force max component initial, final = 0.166833 2.86419e-05 Final line search alpha, max atom move = 1 2.86419e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.886 | 26.886 | 26.886 | 0.0 | 91.87 Neigh | 0.40843 | 0.40843 | 0.40843 | 0.0 | 1.40 Comm | 0.55662 | 0.55662 | 0.55662 | 0.0 | 1.90 Output | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.00 Modify | 0.0018916 | 0.0018916 | 0.0018916 | 0.0 | 0.01 Other | | 1.41 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74350 ave 74350 max 74350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74350 Ave neighs/atom = 640.948 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 : 281943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281943 -215.00498 -215.00498 5.8943695 -30.028653 14.240677 33.471084 -215.00498 0 282000 -215.00507 -215.00507 -0.78413648 -0.38009991 -1.7595777 -0.21273185 -215.00507 0 282100 -215.00507 -215.00507 -0.083868955 -0.46907734 -0.32587837 0.54334884 -215.00507 0 282200 -215.00507 -215.00507 -0.01027202 0.5662589 -0.40346496 -0.19360999 -215.00507 0 282300 -215.00508 -215.00508 0.043614172 0.17289567 0.27316209 -0.31521524 -215.00508 0 282400 -215.00508 -215.00508 -0.0086877539 0.14006326 -0.062865729 -0.1032608 -215.00508 0 282500 -215.00508 -215.00508 0.0016452128 0.002607362 -0.0043231234 0.0066513998 -215.00508 0 282600 -215.00508 -215.00508 3.1786765e-05 0.00057785969 -0.00053699453 5.4495134e-05 -215.00508 0 282681 -215.00508 -215.00508 0.00011759706 -5.9992398e-05 -7.1329277e-05 0.00048411287 -215.00508 0 Loop time of 30.039 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.004975408 -215.005075796 -215.005075796 Force two-norm initial, final = 0.148607 1.551e-06 Force max component initial, final = 0.104216 1.50727e-06 Final line search alpha, max atom move = 1 1.50727e-06 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.112 | 28.112 | 28.112 | 0.0 | 93.58 Neigh | 0.23182 | 0.23182 | 0.23182 | 0.0 | 0.77 Comm | 0.40249 | 0.40249 | 0.40249 | 0.0 | 1.34 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.00 Modify | 0.0019066 | 0.0019066 | 0.0019066 | 0.0 | 0.01 Other | | 1.291 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74350 ave 74350 max 74350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74350 Ave neighs/atom = 640.948 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 : 282681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282681 -215.00037 -215.00037 1.470715 -10.532188 4.4074599 10.536873 -215.00037 0 282700 -215.00038 -215.00038 0.10611279 1.4212629 0.22938205 -1.3323066 -215.00038 0 282800 -215.00038 -215.00038 -0.23726654 -0.25979721 -0.37503892 -0.076963501 -215.00038 0 282900 -215.00038 -215.00038 -0.090797092 0.025934604 -0.28786777 -0.010458109 -215.00038 0 283000 -215.00038 -215.00038 -0.060525079 -0.16609532 0.0070525261 -0.022532448 -215.00038 0 283100 -215.00038 -215.00038 0.0066055287 0.028303734 -0.028829645 0.020342497 -215.00038 0 283200 -215.00038 -215.00038 0.0009566063 -0.001967206 0.00084488759 0.0039921373 -215.00038 0 283300 -215.00038 -215.00038 8.6552627e-05 9.9689034e-05 5.5362936e-05 0.00010460591 -215.00038 0 283400 -215.00038 -215.00038 -1.8251064e-08 -3.0056159e-07 3.0889147e-07 -6.3083077e-08 -215.00038 0 283500 -215.00038 -215.00038 -4.9390607e-09 -1.9038671e-08 4.0405363e-09 1.8095262e-10 -215.00038 0 283600 -215.00038 -215.00038 -2.2191961e-09 1.8171092e-09 -7.6002066e-09 -8.7449101e-10 -215.00038 0 283667 -215.00038 -215.00038 -3.2647437e-10 -8.2860164e-10 -6.2353097e-10 4.727095e-10 -215.00038 0 Loop time of 39.9263 on 1 procs for 986 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.000369358 -215.000383568 -215.000383568 Force two-norm initial, final = 0.0491333 4.31085e-12 Force max component initial, final = 0.0328091 2.58017e-12 Final line search alpha, max atom move = 1 2.58017e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.481 | 37.481 | 37.481 | 0.0 | 93.88 Neigh | 0.11767 | 0.11767 | 0.11767 | 0.0 | 0.29 Comm | 0.75491 | 0.75491 | 0.75491 | 0.0 | 1.89 Output | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.00 Modify | 0.0026405 | 0.0026405 | 0.0026405 | 0.0 | 0.01 Other | | 1.569 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74382 ave 74382 max 74382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74382 Ave neighs/atom = 641.224 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 : 283667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283667 -215.00529 -215.00529 -2.0796665 10.329737 -4.778727 -11.79001 -215.00529 0 283700 -215.00531 -215.00531 -0.81600884 -0.019103617 -1.1700796 -1.2588433 -215.00531 0 283800 -215.00531 -215.00531 -0.10084469 0.12951478 -0.05823106 -0.3738178 -215.00531 0 283900 -215.00531 -215.00531 -0.08008351 -0.063216715 -0.046549155 -0.13048466 -215.00531 0 284000 -215.00531 -215.00531 -0.16895257 -0.27049144 -0.27191559 0.035549309 -215.00531 0 284100 -215.00531 -215.00531 2.6303663e-05 -0.00021166527 -0.00044434826 0.00073492451 -215.00531 0 284200 -215.00531 -215.00531 4.832055e-07 -9.8078503e-07 1.5603561e-05 -1.3173159e-05 -215.00531 0 284300 -215.00531 -215.00531 2.2325111e-08 1.7939531e-06 5.0689031e-07 -2.2338681e-06 -215.00531 0 284400 -215.00531 -215.00531 2.4383877e-09 1.0935607e-08 -1.4881005e-09 -2.1323435e-09 -215.00531 0 284437 -215.00531 -215.00531 -1.6015368e-08 -1.1926524e-09 -3.4252614e-08 -1.2600837e-08 -215.00531 0 Loop time of 31.2782 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.005292134 -215.005307072 -215.005307072 Force two-norm initial, final = 0.0517821 1.15822e-10 Force max component initial, final = 0.0367114 1.06655e-10 Final line search alpha, max atom move = 1 1.06655e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.5 | 29.5 | 29.5 | 0.0 | 94.32 Neigh | 0.1177 | 0.1177 | 0.1177 | 0.0 | 0.38 Comm | 0.41568 | 0.41568 | 0.41568 | 0.0 | 1.33 Output | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.00 Modify | 0.0019977 | 0.0019977 | 0.0019977 | 0.0 | 0.01 Other | | 1.242 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74378 ave 74378 max 74378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74378 Ave neighs/atom = 641.19 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 : 284437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284437 -215.01946 -215.01946 -6.5142654 29.525936 -14.747599 -34.321132 -215.01946 0 284500 -215.01956 -215.01956 0.25407497 0.31313951 0.23117938 0.217906 -215.01956 0 284600 -215.01956 -215.01956 -0.068985771 -0.026844702 -0.12172101 -0.058391597 -215.01956 0 284700 -215.01956 -215.01956 -0.0019933302 -0.036217922 0.0010270836 0.029210848 -215.01956 0 284800 -215.01956 -215.01956 -0.0055898509 -0.0097434684 -0.0049884098 -0.0020376744 -215.01956 0 284873 -215.01956 -215.01956 0.0005348681 0.0039674876 0.005042658 -0.0074055413 -215.01956 0 Loop time of 18.0383 on 1 procs for 436 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.019457854 -215.019560288 -215.019560288 Force two-norm initial, final = 0.149988 3.11145e-05 Force max component initial, final = 0.106867 2.30599e-05 Final line search alpha, max atom move = 1 2.30599e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.742 | 16.742 | 16.742 | 0.0 | 92.81 Neigh | 0.30065 | 0.30065 | 0.30065 | 0.0 | 1.67 Comm | 0.26729 | 0.26729 | 0.26729 | 0.0 | 1.48 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.021443 | 0.021443 | 0.021443 | 0.0 | 0.12 Other | | 0.7072 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74366 ave 74366 max 74366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74366 Ave neighs/atom = 641.086 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 : 284873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284873 -215.04198 -215.04198 -9.9338703 47.902252 -23.718858 -53.985005 -215.04198 0 284900 -215.04221 -215.04221 0.50136678 0.81292926 0.39209236 0.2990787 -215.04221 0 285000 -215.04223 -215.04223 0.59133402 1.1912065 0.68512048 -0.10232498 -215.04223 0 285100 -215.04224 -215.04224 -0.16208343 -0.2766796 0.064961192 -0.27453187 -215.04224 0 285200 -215.04224 -215.04224 0.01587473 -0.066742086 0.063296807 0.051069467 -215.04224 0 285300 -215.04224 -215.04224 0.035704214 -0.0056506201 0.10688158 0.0058816837 -215.04224 0 285400 -215.04224 -215.04224 0.0026595248 -0.0083928827 0.027978875 -0.011607418 -215.04224 0 285500 -215.04224 -215.04224 0.00015356281 0.001056285 0.00048397742 -0.001079574 -215.04224 0 285600 -215.04224 -215.04224 4.4127902e-07 8.0872024e-06 -7.2755632e-06 5.1219782e-07 -215.04224 0 285700 -215.04224 -215.04224 5.2773878e-06 2.8346254e-05 -3.3673168e-06 -9.1467742e-06 -215.04224 0 285800 -215.04224 -215.04224 8.5746779e-06 7.4295805e-06 1.259468e-05 5.6997735e-06 -215.04224 0 285900 -215.04224 -215.04224 9.1366559e-08 1.018494e-07 -1.9637622e-07 3.686265e-07 -215.04224 0 286000 -215.04224 -215.04224 -4.1434457e-08 -2.8217002e-08 -4.2093889e-08 -5.3992479e-08 -215.04224 0 286100 -215.04224 -215.04224 1.455873e-09 9.2290942e-09 1.7258197e-09 -6.5872951e-09 -215.04224 0 286200 -215.04224 -215.04224 -3.3371569e-10 -5.2700293e-10 -1.0313625e-09 5.5721835e-10 -215.04224 0 286263 -215.04224 -215.04224 1.766979e-11 -3.96351e-11 -3.1445762e-11 1.2409023e-10 -215.04224 0 Loop time of 56.8104 on 1 procs for 1390 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.041984074 -215.042237911 -215.042237911 Force two-norm initial, final = 0.239199 7.61276e-13 Force max component initial, final = 0.168087 3.86395e-13 Final line search alpha, max atom move = 1 3.86395e-13 Iterations, force evaluations = 1390 2779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.302 | 53.302 | 53.302 | 0.0 | 93.82 Neigh | 0.52515 | 0.52515 | 0.52515 | 0.0 | 0.92 Comm | 0.89177 | 0.89177 | 0.89177 | 0.0 | 1.57 Output | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.00 Modify | 0.0037127 | 0.0037127 | 0.0037127 | 0.0 | 0.01 Other | | 2.087 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74402 ave 74402 max 74402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74402 Ave neighs/atom = 641.397 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 : 286263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286263 -215.07137 -215.07137 -12.734148 63.347391 -32.339885 -69.209951 -215.07137 0 286300 -215.07177 -215.07177 0.50467431 0.28578836 0.72205896 0.5061756 -215.07177 0 286400 -215.0718 -215.0718 -0.16830098 -0.47621592 0.13902552 -0.16771253 -215.0718 0 286500 -215.0718 -215.0718 -0.080776551 0.11265021 -0.27475357 -0.080226298 -215.0718 0 286600 -215.0718 -215.0718 -0.12172435 -0.19436319 -0.017649387 -0.15316049 -215.0718 0 286700 -215.0718 -215.0718 0.12092571 0.19229888 0.2322317 -0.061753436 -215.0718 0 286800 -215.0718 -215.0718 0.0056230072 -0.0054261982 -0.013163128 0.035458348 -215.0718 0 286900 -215.0718 -215.0718 -0.021084142 -0.058951515 -0.038139966 0.033839054 -215.0718 0 287000 -215.0718 -215.0718 -0.00085675824 0.0035962886 0.013115314 -0.019281877 -215.0718 0 287056 -215.0718 -215.0718 8.5931631e-05 0.0010529867 9.9538798e-05 -0.00089473062 -215.0718 0 Loop time of 32.6294 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.071369973 -215.071800045 -215.071800045 Force two-norm initial, final = 0.312385 4.32628e-06 Force max component initial, final = 0.215476 3.27726e-06 Final line search alpha, max atom move = 1 3.27726e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.222 | 30.222 | 30.222 | 0.0 | 92.62 Neigh | 0.47268 | 0.47268 | 0.47268 | 0.0 | 1.45 Comm | 0.4997 | 0.4997 | 0.4997 | 0.0 | 1.53 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.022486 | 0.022486 | 0.022486 | 0.0 | 0.07 Other | | 1.412 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74278 ave 74278 max 74278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74278 Ave neighs/atom = 640.328 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 : 287056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287056 -215.10545 -215.10545 -14.877865 75.787062 -40.196516 -80.22414 -215.10545 0 287100 -215.106 -215.106 -1.2407385 -0.31846799 -0.18955247 -3.2141952 -215.106 0 287200 -215.10603 -215.10603 0.089313636 0.45961191 0.063326593 -0.25499759 -215.10603 0 287300 -215.10603 -215.10603 0.024872362 -0.14615305 -0.066650041 0.28742017 -215.10603 0 287400 -215.10603 -215.10603 0.0047046799 0.030272167 0.019149549 -0.035307677 -215.10603 0 287500 -215.10603 -215.10603 -0.0011329234 0.0051546705 0.0089570193 -0.01751046 -215.10603 0 287600 -215.10603 -215.10603 -0.0004673235 -0.00041988417 -0.00047556579 -0.00050652055 -215.10603 0 287700 -215.10603 -215.10603 -4.1101181e-06 -3.9238357e-05 6.0541423e-06 2.0853861e-05 -215.10603 0 287800 -215.10603 -215.10603 -1.275197e-05 1.6392261e-05 -3.4259915e-05 -2.0388255e-05 -215.10603 0 287820 -215.10603 -215.10603 -2.0433018e-08 3.9946693e-07 -3.3185793e-07 -1.2890806e-07 -215.10603 0 Loop time of 31.6561 on 1 procs for 764 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 = -215.105448641 -215.106034285 -215.106034285 Force two-norm initial, final = 0.369481 3.17944e-09 Force max component initial, final = 0.249745 1.24308e-09 Final line search alpha, max atom move = 0.5 6.21539e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.269 | 29.269 | 29.269 | 0.0 | 92.46 Neigh | 0.6204 | 0.6204 | 0.6204 | 0.0 | 1.96 Comm | 0.57529 | 0.57529 | 0.57529 | 0.0 | 1.82 Output | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.00 Modify | 0.0020008 | 0.0020008 | 0.0020008 | 0.0 | 0.01 Other | | 1.189 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74310 ave 74310 max 74310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74310 Ave neighs/atom = 640.603 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 : 287820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287820 -215.14138 -215.14138 -14.940483 84.581406 -46.518596 -82.88426 -215.14138 0 287900 -215.14203 -215.14203 1.3405507 3.8206579 -0.43595476 0.6369491 -215.14203 0 288000 -215.14204 -215.14204 0.29578532 0.073285193 -0.021002959 0.83507373 -215.14204 0 288100 -215.14204 -215.14204 -0.0021156896 0.010641471 -0.0048026036 -0.012185936 -215.14204 0 288200 -215.14204 -215.14204 -0.079298131 -0.050910284 -0.1046893 -0.082294808 -215.14204 0 288300 -215.14204 -215.14204 0.0001563961 -0.00064081383 0.00025591664 0.00085408549 -215.14204 0 288343 -215.14204 -215.14204 -1.9789079e-05 -0.00017266238 0.00018195426 -6.8659123e-05 -215.14204 0 Loop time of 21.9108 on 1 procs for 523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.14138355 -215.14203906 -215.14203906 Force two-norm initial, final = 0.399937 8.29656e-07 Force max component initial, final = 0.263283 5.66449e-07 Final line search alpha, max atom move = 1 5.66449e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.132 | 20.132 | 20.132 | 0.0 | 91.88 Neigh | 0.66291 | 0.66291 | 0.66291 | 0.0 | 3.03 Comm | 0.26418 | 0.26418 | 0.26418 | 0.0 | 1.21 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.0013418 | 0.0013418 | 0.0013418 | 0.0 | 0.01 Other | | 0.85 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74578 ave 74578 max 74578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74578 Ave neighs/atom = 642.914 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288343 -215.17562 -215.17562 -14.566465 87.118525 -51.91144 -78.906482 -215.17562 0 288400 -215.17621 -215.17621 -3.2655201 -5.9394325 -0.067727943 -3.7893998 -215.17621 0 288500 -215.17623 -215.17623 -0.21519028 -0.1522347 -0.035164245 -0.45817189 -215.17623 0 288600 -215.17623 -215.17623 0.059407192 0.023235692 0.39859431 -0.24360843 -215.17623 0 288700 -215.17623 -215.17623 -0.064720688 0.074470358 -0.17927202 -0.089360407 -215.17623 0 288800 -215.17623 -215.17623 0.086068881 0.081700189 0.10958251 0.066923946 -215.17623 0 288900 -215.17623 -215.17623 -0.08191177 -0.11762871 -0.084555959 -0.043550641 -215.17623 0 289000 -215.17623 -215.17623 0.0010367059 0.027548211 0.009367128 -0.033805221 -215.17623 0 289100 -215.17623 -215.17623 -9.8312129e-05 -0.00016102037 -0.00024675572 0.00011283969 -215.17623 0 289132 -215.17623 -215.17623 1.3687961e-05 -9.2787974e-05 0.00012822875 5.6231114e-06 -215.17623 0 Loop time of 32.7275 on 1 procs for 789 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.175619938 -215.176234546 -215.176234546 Force two-norm initial, final = 0.403423 1.10323e-06 Force max component initial, final = 0.271154 3.99167e-07 Final line search alpha, max atom move = 0.5 1.99584e-07 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.421 | 30.421 | 30.421 | 0.0 | 92.95 Neigh | 0.58558 | 0.58558 | 0.58558 | 0.0 | 1.79 Comm | 0.51843 | 0.51843 | 0.51843 | 0.0 | 1.58 Output | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.00 Modify | 0.0021307 | 0.0021307 | 0.0021307 | 0.0 | 0.01 Other | | 1.2 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 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 : 289132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289132 -215.20413 -215.20413 -12.239903 84.40642 -55.409228 -65.716901 -215.20413 0 289200 -215.20457 -215.20457 1.9822063 0.44091991 2.7494835 2.7562156 -215.20457 0 289300 -215.20458 -215.20458 0.72310948 0.11006196 1.4610139 0.59825254 -215.20458 0 289400 -215.20459 -215.20459 0.12844225 -0.2789176 0.68601734 -0.021772996 -215.20459 0 289500 -215.20459 -215.20459 0.29046705 -0.80796454 0.93769289 0.7416728 -215.20459 0 289600 -215.20459 -215.20459 -0.050966658 -0.017882472 -0.082104505 -0.052912998 -215.20459 0 289700 -215.20459 -215.20459 -0.0070413462 0.023647596 -0.018300969 -0.026470666 -215.20459 0 289800 -215.20459 -215.20459 -0.00078342838 -0.0070694025 0.0054516026 -0.00073248519 -215.20459 0 289900 -215.20459 -215.20459 5.230708e-05 0.00032217198 0.0011786898 -0.0013439405 -215.20459 0 290000 -215.20459 -215.20459 9.283173e-07 4.6533688e-06 2.8045623e-06 -4.6729792e-06 -215.20459 0 290100 -215.20459 -215.20459 -5.1701676e-08 1.1047276e-08 -1.4996492e-07 -1.6187388e-08 -215.20459 0 290200 -215.20459 -215.20459 4.1742131e-10 5.0728568e-11 6.2008641e-10 5.8144894e-10 -215.20459 0 290254 -215.20459 -215.20459 2.9857219e-10 5.2128844e-10 1.2106793e-10 2.5336021e-10 -215.20459 0 Loop time of 46.1785 on 1 procs for 1122 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.204133569 -215.204588149 -215.204588149 Force two-norm initial, final = 0.377519 2.25089e-12 Force max component initial, final = 0.262687 1.6216e-12 Final line search alpha, max atom move = 1 1.6216e-12 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.029 | 43.029 | 43.029 | 0.0 | 93.18 Neigh | 0.58276 | 0.58276 | 0.58276 | 0.0 | 1.26 Comm | 0.76323 | 0.76323 | 0.76323 | 0.0 | 1.65 Output | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.00 Modify | 0.0032184 | 0.0032184 | 0.0032184 | 0.0 | 0.01 Other | | 1.8 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290254 -215.22272 -215.22272 -7.6251857 75.942779 -56.323344 -42.494992 -215.22272 0 290300 -215.22295 -215.22295 0.084180269 0.89656835 -0.53390047 -0.11012708 -215.22295 0 290400 -215.22295 -215.22295 0.0031519133 -0.00059951073 0.16372485 -0.1536696 -215.22295 0 290500 -215.22295 -215.22295 0.057176712 -0.18301451 -0.05692257 0.41146722 -215.22295 0 290600 -215.22295 -215.22295 0.013561579 0.048535168 0.036245477 -0.044095908 -215.22295 0 290700 -215.22295 -215.22295 -1.6316831e-05 -0.00019615524 -0.00025821656 0.00040542132 -215.22295 0 290792 -215.22295 -215.22295 -1.3240417e-06 -1.6677346e-06 -1.593231e-06 -7.1115961e-07 -215.22295 0 Loop time of 22.3482 on 1 procs for 538 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.222720338 -215.222952507 -215.222952507 Force two-norm initial, final = 0.323902 1.05959e-08 Force max component initial, final = 0.236328 5.18782e-09 Final line search alpha, max atom move = 1 5.18782e-09 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.369 | 20.369 | 20.369 | 0.0 | 91.14 Neigh | 0.49335 | 0.49335 | 0.49335 | 0.0 | 2.21 Comm | 0.35078 | 0.35078 | 0.35078 | 0.0 | 1.57 Output | 0.020702 | 0.020702 | 0.020702 | 0.0 | 0.09 Modify | 0.0015857 | 0.0015857 | 0.0015857 | 0.0 | 0.01 Other | | 1.113 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 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 : 290792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290792 -215.22759 -215.22759 -1.7549021 61.250232 -55.230432 -11.284506 -215.22759 0 290800 -215.22765 -215.22765 1.507187 -0.16240314 2.4072043 2.2767597 -215.22765 0 290900 -215.22765 -215.22765 -0.20510218 -0.13643991 -0.23019264 -0.24867398 -215.22765 0 291000 -215.22765 -215.22765 0.085053542 0.068024092 -0.0011439424 0.18828048 -215.22765 0 291100 -215.22765 -215.22765 0.035105018 0.0053147175 0.054317828 0.045682507 -215.22765 0 291200 -215.22765 -215.22765 0.0036510793 0.023047211 0.023975063 -0.036069036 -215.22765 0 291300 -215.22765 -215.22765 0.00066560972 0.0010010681 0.00043225597 0.00056350504 -215.22765 0 291400 -215.22765 -215.22765 5.9380213e-06 5.166446e-06 5.7901865e-06 6.8574316e-06 -215.22765 0 291500 -215.22765 -215.22765 -2.1459669e-10 8.2143929e-09 6.8771587e-09 -1.5735342e-08 -215.22765 0 291600 -215.22765 -215.22765 -6.7396909e-09 -1.1962612e-08 -5.5363282e-09 -2.7201324e-09 -215.22765 0 291676 -215.22765 -215.22765 1.087869e-10 4.0346705e-10 -1.7095221e-10 9.3845867e-11 -215.22765 0 Loop time of 35.8699 on 1 procs for 884 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.227585942 -215.227654957 -215.227654957 Force two-norm initial, final = 0.25923 2.91716e-12 Force max component initial, final = 0.190597 1.25514e-12 Final line search alpha, max atom move = 1 1.25514e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.67 | 33.67 | 33.67 | 0.0 | 93.87 Neigh | 0.093726 | 0.093726 | 0.093726 | 0.0 | 0.26 Comm | 0.63648 | 0.63648 | 0.63648 | 0.0 | 1.77 Output | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.00 Modify | 0.022922 | 0.022922 | 0.022922 | 0.0 | 0.06 Other | | 1.446 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291676 -215.21603 -215.21603 5.0665466 40.727165 -51.807336 26.27981 -215.21603 0 291700 -215.21612 -215.21612 -1.8681017 -0.5583355 -1.178749 -3.8672207 -215.21612 0 291800 -215.21613 -215.21613 -0.33802454 0.018311242 -0.58250766 -0.44987721 -215.21613 0 291900 -215.21613 -215.21613 0.0014177819 0.012988222 -0.010047714 0.0013128381 -215.21613 0 292000 -215.21613 -215.21613 0.00033868929 0.00016204682 0.00014442135 0.0007095997 -215.21613 0 292085 -215.21613 -215.21613 1.3996029e-06 0.0001607867 -0.00014235475 -1.4233138e-05 -215.21613 0 Loop time of 16.8657 on 1 procs for 409 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.216027469 -215.216127505 -215.216127505 Force two-norm initial, final = 0.221621 6.86934e-07 Force max component initial, final = 0.161211 5.00253e-07 Final line search alpha, max atom move = 1 5.00253e-07 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.757 | 15.757 | 15.757 | 0.0 | 93.43 Neigh | 0.27299 | 0.27299 | 0.27299 | 0.0 | 1.62 Comm | 0.20328 | 0.20328 | 0.20328 | 0.0 | 1.21 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0012445 | 0.0012445 | 0.0012445 | 0.0 | 0.01 Other | | 0.6307 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 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 : 292085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292085 -215.18707 -215.18707 12.327184 16.876258 -46.570697 66.675991 -215.18707 0 292100 -215.1874 -215.1874 -0.14291379 -0.095506139 3.4602113 -3.7934465 -215.1874 0 292200 -215.18748 -215.18748 -0.2504333 -1.5218337 -1.3320826 2.1026163 -215.18748 0 292300 -215.18748 -215.18748 0.073529388 -0.55548122 0.27642175 0.49964764 -215.18748 0 292400 -215.18748 -215.18748 0.019459375 -0.29858185 0.11590555 0.24105442 -215.18748 0 292500 -215.18748 -215.18748 -0.011347515 0.021641779 -0.019822791 -0.035861533 -215.18748 0 292600 -215.18748 -215.18748 -0.01035287 0.0022572811 -0.013157925 -0.020157966 -215.18748 0 292700 -215.18748 -215.18748 -0.001266455 -4.1441436e-05 -0.0051654186 0.0014074951 -215.18748 0 292800 -215.18748 -215.18748 -6.270994e-05 0.00082551017 -0.00090153369 -0.00011210629 -215.18748 0 292900 -215.18748 -215.18748 -8.4230504e-08 1.224798e-08 -1.3064522e-07 -1.3429427e-07 -215.18748 0 293000 -215.18748 -215.18748 -2.484245e-09 -5.9293588e-09 -2.1308417e-09 6.0746546e-10 -215.18748 0 293026 -215.18748 -215.18748 -2.4411297e-09 -3.4109413e-09 -2.7430893e-09 -1.1693584e-09 -215.18748 0 Loop time of 38.6779 on 1 procs for 941 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.18706963 -215.187481196 -215.187481196 Force two-norm initial, final = 0.262537 1.71427e-11 Force max component initial, final = 0.207485 1.06145e-11 Final line search alpha, max atom move = 1 1.06145e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.838 | 35.838 | 35.838 | 0.0 | 92.66 Neigh | 0.48449 | 0.48449 | 0.48449 | 0.0 | 1.25 Comm | 0.81167 | 0.81167 | 0.81167 | 0.0 | 2.10 Output | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.00 Modify | 0.0027168 | 0.0027168 | 0.0027168 | 0.0 | 0.01 Other | | 1.541 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 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 : 293026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293026 -215.14174 -215.14174 19.875163 -7.7335489 -39.89176 107.2508 -215.14174 0 293100 -215.1427 -215.1427 1.4861067 3.7731249 8.3198763 -7.6346812 -215.1427 0 293200 -215.14272 -215.14272 -0.00032238008 0.053996886 0.010552522 -0.065516548 -215.14272 0 293300 -215.14272 -215.14272 0.0062722602 0.0027105924 0.014468121 0.0016380678 -215.14272 0 293400 -215.14272 -215.14272 0.00059576871 -9.7585599e-05 0.00023674651 0.0016481452 -215.14272 0 293500 -215.14272 -215.14272 -6.2307574e-06 -2.7577036e-05 -2.8182186e-05 3.706695e-05 -215.14272 0 293600 -215.14272 -215.14272 5.032121e-09 5.2259312e-09 3.9133762e-09 5.9570557e-09 -215.14272 0 293700 -215.14272 -215.14272 1.6933069e-09 2.2574403e-09 2.4469054e-09 3.7557486e-10 -215.14272 0 293753 -215.14272 -215.14272 1.1972291e-09 -6.5333617e-10 2.0602792e-10 4.0389955e-09 -215.14272 0 Loop time of 30.1386 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.141740783 -215.14272102 -215.14272102 Force two-norm initial, final = 0.364152 1.33039e-11 Force max component initial, final = 0.333772 1.25675e-11 Final line search alpha, max atom move = 1 1.25675e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.472 | 27.472 | 27.472 | 0.0 | 91.15 Neigh | 0.66007 | 0.66007 | 0.66007 | 0.0 | 2.19 Comm | 0.5893 | 0.5893 | 0.5893 | 0.0 | 1.96 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.00 Modify | 0.022383 | 0.022383 | 0.022383 | 0.0 | 0.07 Other | | 1.395 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74930 ave 74930 max 74930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74930 Ave neighs/atom = 645.948 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 : 293753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293753 -215.08287 -215.08287 25.706483 -30.894139 -32.663052 140.67664 -215.08287 0 293800 -215.08443 -215.08443 0.082549303 -8.6462211 7.0251394 1.8687296 -215.08443 0 293900 -215.08451 -215.08451 -0.074291028 0.15369095 -0.11600827 -0.26055577 -215.08451 0 294000 -215.08451 -215.08451 -0.20418008 -0.34859418 -0.020500333 -0.24344574 -215.08451 0 294100 -215.08451 -215.08451 0.091386808 -0.0700913 0.34332343 0.00092829085 -215.08451 0 294200 -215.08451 -215.08451 0.00087437131 0.0081906476 -0.0018428762 -0.0037246575 -215.08451 0 294300 -215.08451 -215.08451 -6.8052398e-07 1.3007283e-05 1.0116831e-05 -2.5165686e-05 -215.08451 0 294400 -215.08451 -215.08451 -2.4983398e-07 -1.0159724e-06 2.8884055e-06 -2.6219351e-06 -215.08451 0 294500 -215.08451 -215.08451 -1.2963936e-08 -1.4354264e-08 -1.5483022e-08 -9.054521e-09 -215.08451 0 294599 -215.08451 -215.08451 5.3617773e-10 -1.9239667e-09 4.4419087e-09 -9.0940888e-10 -215.08451 0 Loop time of 35.1362 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.08286576 -215.084513039 -215.084513039 Force two-norm initial, final = 0.469307 2.47224e-11 Force max component initial, final = 0.437851 1.38284e-11 Final line search alpha, max atom move = 1 1.38284e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.197 | 32.197 | 32.197 | 0.0 | 91.63 Neigh | 0.87002 | 0.87002 | 0.87002 | 0.0 | 2.48 Comm | 0.74054 | 0.74054 | 0.74054 | 0.0 | 2.11 Output | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.00 Modify | 0.0023384 | 0.0023384 | 0.0023384 | 0.0 | 0.01 Other | | 1.326 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74950 ave 74950 max 74950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74950 Ave neighs/atom = 646.121 Neighbor list builds = 75 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294599 -215.01442 -215.01442 31.059511 -49.710715 -25.476559 168.36581 -215.01442 0 294600 -215.01458 -215.01458 -20.031047 -25.003944 -15.934813 -19.154385 -215.01458 0 294700 -215.01664 -215.01664 0.085591054 -1.3036541 -0.23348291 1.7939102 -215.01664 0 294800 -215.01667 -215.01667 -0.0344968 0.20837409 -0.26756002 -0.044304469 -215.01667 0 294900 -215.01667 -215.01667 -0.12145014 0.10371672 -0.2503951 -0.21767204 -215.01667 0 295000 -215.01667 -215.01667 0.10240178 0.087004891 0.18746639 0.03273406 -215.01667 0 295100 -215.01667 -215.01667 0.0023229956 0.0054313016 0.00042624786 0.0011114372 -215.01667 0 295200 -215.01667 -215.01667 0.0015919308 -0.010839129 0.016301611 -0.00068668925 -215.01667 0 295300 -215.01667 -215.01667 0.015371247 0.028386306 0.012102111 0.0056253263 -215.01667 0 295400 -215.01667 -215.01667 -3.1102651e-05 -1.0646654e-05 -5.1311408e-05 -3.1349892e-05 -215.01667 0 295500 -215.01667 -215.01667 1.6652098e-09 6.2105172e-08 -8.025906e-08 2.3149517e-08 -215.01667 0 295568 -215.01667 -215.01667 4.4837517e-08 3.1095869e-08 7.1588605e-08 3.1828075e-08 -215.01667 0 Loop time of 40.5118 on 1 procs for 969 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.014418091 -215.016673209 -215.016673209 Force two-norm initial, final = 0.563315 2.64409e-10 Force max component initial, final = 0.524119 2.22902e-10 Final line search alpha, max atom move = 1 2.22902e-10 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.503 | 36.503 | 36.503 | 0.0 | 90.11 Neigh | 1.4246 | 1.4246 | 1.4246 | 0.0 | 3.52 Comm | 0.74601 | 0.74601 | 0.74601 | 0.0 | 1.84 Output | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.00 Modify | 0.018951 | 0.018951 | 0.018951 | 0.0 | 0.05 Other | | 1.818 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74930 ave 74930 max 74930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74930 Ave neighs/atom = 645.948 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295568 -214.94086 -214.94086 32.741296 -65.208837 -19.407853 182.84058 -214.94086 0 295600 -214.94326 -214.94326 0.35050983 -4.8236977 11.083549 -5.2083214 -214.94326 0 295700 -214.94347 -214.94347 0.27281303 0.79213814 0.25684887 -0.23054791 -214.94347 0 295800 -214.94347 -214.94347 0.40764961 -0.15040639 0.88586344 0.48749179 -214.94347 0 295900 -214.94347 -214.94347 -0.073362084 -0.066853921 0.019308495 -0.17254083 -214.94347 0 296000 -214.94347 -214.94347 0.0051902883 0.037391577 -0.022294607 0.00047389489 -214.94347 0 296100 -214.94347 -214.94347 -0.0041085925 -0.0041295013 -0.0035424928 -0.0046537836 -214.94347 0 296200 -214.94347 -214.94347 0.00014863063 0.00014702762 0.00010856801 0.00019029625 -214.94347 0 296300 -214.94347 -214.94347 2.0529916e-07 1.0116406e-05 -9.6012319e-06 1.00723e-07 -214.94347 0 296400 -214.94347 -214.94347 1.9303203e-07 9.1123245e-07 8.9085824e-07 -1.2229946e-06 -214.94347 0 296500 -214.94347 -214.94347 6.5904337e-07 6.5893409e-07 1.1183224e-06 1.9987357e-07 -214.94347 0 296600 -214.94347 -214.94347 6.4679181e-08 -1.5253146e-07 -1.5116126e-07 4.9773026e-07 -214.94347 0 296700 -214.94347 -214.94347 4.6367727e-07 7.6451251e-07 5.1671518e-07 1.0980413e-07 -214.94347 0 296800 -214.94347 -214.94347 -1.5127424e-10 -2.4057215e-10 -4.2822856e-10 2.14978e-10 -214.94347 0 296815 -214.94347 -214.94347 1.622668e-09 3.0599167e-09 4.2694187e-09 -2.4613316e-09 -214.94347 0 Loop time of 51.7789 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 = -214.940860775 -214.943472385 -214.943472385 Force two-norm initial, final = 0.619345 1.8372e-11 Force max component initial, final = 0.569297 1.3296e-11 Final line search alpha, max atom move = 1 1.3296e-11 Iterations, force evaluations = 1247 2493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.321 | 47.321 | 47.321 | 0.0 | 91.39 Neigh | 1.5101 | 1.5101 | 1.5101 | 0.0 | 2.92 Comm | 0.8472 | 0.8472 | 0.8472 | 0.0 | 1.64 Output | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.00 Modify | 0.0034149 | 0.0034149 | 0.0034149 | 0.0 | 0.01 Other | | 2.096 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 128 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296815 -214.86638 -214.86638 33.917348 -73.708791 -13.893965 189.3548 -214.86638 0 296900 -214.86905 -214.86905 -0.39664941 -0.41294249 0.1579648 -0.93497053 -214.86905 0 297000 -214.86908 -214.86908 -0.34198399 -0.82158102 -0.020016598 -0.18435434 -214.86908 0 297100 -214.86909 -214.86909 -0.055924428 -0.032113982 -0.040239316 -0.095419986 -214.86909 0 297200 -214.86909 -214.86909 0.0022173967 0.025578298 -0.011749264 -0.0071768444 -214.86909 0 297300 -214.86909 -214.86909 0.0060629324 -0.0001552129 0.023422451 -0.0050784407 -214.86909 0 297400 -214.86909 -214.86909 0.00040170472 0.00031464997 0.00083275948 5.7704698e-05 -214.86909 0 297500 -214.86909 -214.86909 0.00082174155 -0.00017702909 0.0010237677 0.001618486 -214.86909 0 297584 -214.86909 -214.86909 -1.7378824e-06 -3.8542906e-06 -4.7540084e-06 3.3946519e-06 -214.86909 0 Loop time of 31.9841 on 1 procs for 769 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.866379735 -214.869085428 -214.869085428 Force two-norm initial, final = 0.646219 3.03882e-08 Force max component initial, final = 0.589713 1.48082e-08 Final line search alpha, max atom move = 1 1.48082e-08 Iterations, force evaluations = 769 1537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.106 | 29.106 | 29.106 | 0.0 | 91.00 Neigh | 0.94777 | 0.94777 | 0.94777 | 0.0 | 2.96 Comm | 0.54656 | 0.54656 | 0.54656 | 0.0 | 1.71 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.0021262 | 0.0021262 | 0.0021262 | 0.0 | 0.01 Other | | 1.381 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75026 ave 75026 max 75026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75026 Ave neighs/atom = 646.776 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297584 -214.79469 -214.79469 32.939765 -76.373818 -9.4444764 184.63759 -214.79469 0 297600 -214.79674 -214.79674 4.9713946 7.5092158 9.3403773 -1.9354092 -214.79674 0 297700 -214.79718 -214.79718 0.78469229 1.1653145 1.1656594 0.023103028 -214.79718 0 297800 -214.7972 -214.7972 0.14958575 0.17466221 0.41345936 -0.13936433 -214.7972 0 297900 -214.7972 -214.7972 -0.095114268 -0.38783704 -0.41801327 0.52050751 -214.7972 0 298000 -214.79721 -214.79721 0.18388929 0.013146597 0.23497156 0.30354972 -214.79721 0 298100 -214.79721 -214.79721 0.021269368 0.029328355 0.041859021 -0.0073792717 -214.79721 0 298200 -214.79721 -214.79721 0.0052840805 -0.0021502271 0.008098861 0.0099036076 -214.79721 0 298215 -214.79721 -214.79721 -0.0063217805 -0.0014431409 -0.0011976105 -0.01632459 -214.79721 0 Loop time of 28.0404 on 1 procs for 631 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 = -214.794690262 -214.797205741 -214.797205741 Force two-norm initial, final = 0.634537 6.96126e-05 Force max component initial, final = 0.575161 5.08421e-05 Final line search alpha, max atom move = 1 5.08421e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.264 | 25.264 | 25.264 | 0.0 | 90.10 Neigh | 1.0178 | 1.0178 | 1.0178 | 0.0 | 3.63 Comm | 0.47264 | 0.47264 | 0.47264 | 0.0 | 1.69 Output | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.00 Modify | 0.018058 | 0.018058 | 0.018058 | 0.0 | 0.06 Other | | 1.267 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74930 ave 74930 max 74930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74930 Ave neighs/atom = 645.948 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298215 -214.72876 -214.72876 30.600219 -74.381476 -6.0637638 172.2459 -214.72876 0 298300 -214.73086 -214.73086 -0.89065204 1.563287 -4.9054191 0.67017597 -214.73086 0 298400 -214.7309 -214.7309 0.091459024 -0.0038962986 0.37211616 -0.093842784 -214.7309 0 298500 -214.7309 -214.7309 0.1684295 -0.025648206 0.036893706 0.494043 -214.7309 0 298600 -214.7309 -214.7309 0.0066031922 -0.00088451536 0.02331021 -0.0026161183 -214.7309 0 298700 -214.7309 -214.7309 -0.0012744063 -0.0044210151 -0.0044393833 0.0050371793 -214.7309 0 298800 -214.7309 -214.7309 -1.1220975e-05 -1.2738995e-05 -4.838741e-05 2.7463481e-05 -214.7309 0 298806 -214.7309 -214.7309 -7.2063187e-06 -1.1838179e-06 -9.5604787e-06 -1.087466e-05 -214.7309 0 Loop time of 24.9628 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.728757662 -214.730897089 -214.730897089 Force two-norm initial, final = 0.595291 1.00181e-07 Force max component initial, final = 0.536689 3.38776e-08 Final line search alpha, max atom move = 1 3.38776e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.37 | 22.37 | 22.37 | 0.0 | 89.62 Neigh | 1.1028 | 1.1028 | 1.1028 | 0.0 | 4.42 Comm | 0.51855 | 0.51855 | 0.51855 | 0.0 | 2.08 Output | 0.020737 | 0.020737 | 0.020737 | 0.0 | 0.08 Modify | 0.0016596 | 0.0016596 | 0.0016596 | 0.0 | 0.01 Other | | 0.9486 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298806 -214.67094 -214.67094 26.796273 -67.888125 -3.9165513 152.1935 -214.67094 0 298900 -214.67258 -214.67258 -0.68198463 -1.2235635 -0.53840265 -0.28398774 -214.67258 0 299000 -214.67259 -214.67259 -0.099573938 0.68712688 -0.21044871 -0.77539999 -214.67259 0 299100 -214.67259 -214.67259 0.024788275 0.034495717 0.03421891 0.0056501995 -214.67259 0 299161 -214.67259 -214.67259 0.0028293115 0.0030021623 0.0026976894 0.0027880828 -214.67259 0 Loop time of 15.1145 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.670942672 -214.672589299 -214.672589299 Force two-norm initial, final = 0.528562 1.54498e-05 Force max component initial, final = 0.474317 9.36035e-06 Final line search alpha, max atom move = 1 9.36035e-06 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.486 | 13.486 | 13.486 | 0.0 | 89.23 Neigh | 0.77943 | 0.77943 | 0.77943 | 0.0 | 5.16 Comm | 0.26065 | 0.26065 | 0.26065 | 0.0 | 1.72 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.00 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.01 Other | | 0.5868 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74810 ave 74810 max 74810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74810 Ave neighs/atom = 644.914 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299161 -214.62299 -214.62299 22.501261 -58.001741 -2.1236987 127.62922 -214.62299 0 299200 -214.62404 -214.62404 -4.6845467 -3.221658 -4.8622836 -5.9696985 -214.62404 0 299300 -214.62412 -214.62412 0.044424231 0.39635316 -0.10910829 -0.15397217 -214.62412 0 299400 -214.62413 -214.62413 0.28411989 0.49357932 0.2879107 0.070869658 -214.62413 0 299500 -214.62413 -214.62413 -0.18022081 -0.24457493 -0.22685501 -0.069232491 -214.62413 0 299600 -214.62413 -214.62413 0.0089622851 -0.0032953945 0.026659081 0.0035231689 -214.62413 0 299700 -214.62413 -214.62413 0.00038891049 -0.0026546759 0.0034671064 0.00035430099 -214.62413 0 299800 -214.62413 -214.62413 0.00022875549 -3.187679e-06 0.00033690064 0.00035255351 -214.62413 0 299900 -214.62413 -214.62413 -5.1711203e-06 -9.7189442e-06 -9.4761736e-06 3.681757e-06 -214.62413 0 300000 -214.62413 -214.62413 1.198675e-09 -2.9981443e-08 2.5116575e-08 8.460893e-09 -214.62413 0 300098 -214.62413 -214.62413 -5.4932979e-09 -2.6601343e-08 1.6170995e-08 -6.0495451e-09 -214.62413 0 Loop time of 38.7154 on 1 procs for 937 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.622987091 -214.624126596 -214.624126596 Force two-norm initial, final = 0.444482 9.98271e-11 Force max component initial, final = 0.397844 8.29509e-11 Final line search alpha, max atom move = 1 8.29509e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.559 | 35.559 | 35.559 | 0.0 | 91.85 Neigh | 0.91084 | 0.91084 | 0.91084 | 0.0 | 2.35 Comm | 0.68987 | 0.68987 | 0.68987 | 0.0 | 1.78 Output | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.00 Modify | 0.043405 | 0.043405 | 0.043405 | 0.0 | 0.11 Other | | 1.512 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300098 -214.58615 -214.58615 17.083561 -45.968418 -1.1249246 98.344025 -214.58615 0 300100 -214.58622 -214.58622 10.276513 15.717305 12.91019 2.2020449 -214.58622 0 300200 -214.58682 -214.58682 0.2598741 0.27701808 0.36835649 0.13424772 -214.58682 0 300300 -214.58683 -214.58683 0.036410453 0.063637228 -0.018328119 0.063922249 -214.58683 0 300400 -214.58683 -214.58683 -0.01646706 0.011289928 -0.105318 0.044626896 -214.58683 0 300500 -214.58683 -214.58683 0.012957036 0.090115625 -0.047038707 -0.0042058097 -214.58683 0 300600 -214.58683 -214.58683 0.00014987027 -0.0080678714 0.0073924005 0.0011250817 -214.58683 0 300700 -214.58683 -214.58683 0.00041829218 0.00069872864 -6.7917473e-05 0.00062406538 -214.58683 0 300800 -214.58683 -214.58683 0.0003337908 0.000243325 0.00018381875 0.00057422866 -214.58683 0 300886 -214.58683 -214.58683 -1.4147136e-08 -3.4190389e-08 1.4124087e-08 -2.2375105e-08 -214.58683 0 Loop time of 32.3803 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -214.586151971 -214.586826435 -214.586826435 Force two-norm initial, final = 0.344142 3.21549e-09 Force max component initial, final = 0.30661 7.31919e-10 Final line search alpha, max atom move = 0.5 3.65959e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.664 | 29.664 | 29.664 | 0.0 | 91.61 Neigh | 0.65623 | 0.65623 | 0.65623 | 0.0 | 2.03 Comm | 0.55941 | 0.55941 | 0.55941 | 0.0 | 1.73 Output | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.00 Modify | 0.0021994 | 0.0021994 | 0.0021994 | 0.0 | 0.01 Other | | 1.498 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300886 -214.56129 -214.56129 11.79794 -31.122132 -0.2462315 66.762183 -214.56129 0 300900 -214.56154 -214.56154 -6.6361553 -8.9264596 -3.9536508 -7.0283556 -214.56154 0 301000 -214.56159 -214.56159 0.64796221 -0.25314393 0.95133292 1.2456976 -214.56159 0 301100 -214.56159 -214.56159 -0.13904118 -0.35781668 0.37900347 -0.43831032 -214.56159 0 301200 -214.56159 -214.56159 -0.01766514 -0.62903389 0.18510549 0.39093298 -214.56159 0 301300 -214.5616 -214.5616 -0.084238396 -0.081654985 -0.091581862 -0.07947834 -214.5616 0 301400 -214.5616 -214.5616 0.020950041 0.034716251 0.034622578 -0.0064887071 -214.5616 0 301500 -214.5616 -214.5616 -0.003018726 -0.010586685 -0.0097356757 0.011266183 -214.5616 0 301600 -214.5616 -214.5616 -0.00015955828 -0.0017851339 0.0029744587 -0.0016679997 -214.5616 0 301700 -214.5616 -214.5616 -1.5871241e-07 -5.9094929e-08 -1.3225019e-07 -2.8479212e-07 -214.5616 0 301800 -214.5616 -214.5616 -2.1849713e-08 -6.98046e-08 -4.2002225e-08 4.6257688e-08 -214.5616 0 301900 -214.5616 -214.5616 1.7784086e-09 -2.7315517e-09 9.2973034e-09 -1.2305259e-09 -214.5616 0 301990 -214.5616 -214.5616 -7.299595e-11 1.6155575e-11 6.6731267e-10 -9.0245609e-10 -214.5616 0 Loop time of 44.9165 on 1 procs for 1104 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.561285893 -214.561597807 -214.561597807 Force two-norm initial, final = 0.233526 4.72201e-12 Force max component initial, final = 0.208175 2.81385e-12 Final line search alpha, max atom move = 1 2.81385e-12 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.919 | 41.919 | 41.919 | 0.0 | 93.33 Neigh | 0.545 | 0.545 | 0.545 | 0.0 | 1.21 Comm | 0.75581 | 0.75581 | 0.75581 | 0.0 | 1.68 Output | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.00 Modify | 0.0031376 | 0.0031376 | 0.0031376 | 0.0 | 0.01 Other | | 1.693 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74686 ave 74686 max 74686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74686 Ave neighs/atom = 643.845 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 : 301990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301990 -214.54892 -214.54892 5.6463786 -15.852609 -0.31347155 33.105217 -214.54892 0 302000 -214.54898 -214.54898 0.93909428 1.3014744 3.3478033 -1.8319949 -214.54898 0 302100 -214.549 -214.549 0.43945461 1.355681 -0.36193638 0.32461916 -214.549 0 302200 -214.549 -214.549 0.13513477 0.19343183 0.054724722 0.15724776 -214.549 0 302300 -214.549 -214.549 0.017556126 -0.012807761 0.024109654 0.041366485 -214.549 0 302400 -214.549 -214.549 0.00094001827 0.00023746952 0.0016840194 0.00089856591 -214.549 0 302500 -214.549 -214.549 2.3333205e-05 9.3038749e-05 1.3046503e-05 -3.6085636e-05 -214.549 0 302600 -214.549 -214.549 3.7500587e-07 -2.4918846e-07 -2.7247811e-07 1.6466842e-06 -214.549 0 302700 -214.549 -214.549 -1.2941252e-08 -9.4342242e-09 -9.0227123e-09 -2.036682e-08 -214.549 0 302800 -214.549 -214.549 -2.79615e-10 -1.0442179e-09 -1.1193431e-09 1.324716e-09 -214.549 0 302873 -214.549 -214.549 -1.6752831e-09 -1.7645073e-09 -1.362256e-09 -1.8990859e-09 -214.549 0 Loop time of 35.6767 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.548920439 -214.549002274 -214.549002274 Force two-norm initial, final = 0.116487 1.01885e-11 Force max component initial, final = 0.103237 5.92205e-12 Final line search alpha, max atom move = 1 5.92205e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.405 | 33.405 | 33.405 | 0.0 | 93.63 Neigh | 0.29226 | 0.29226 | 0.29226 | 0.0 | 0.82 Comm | 0.51592 | 0.51592 | 0.51592 | 0.0 | 1.45 Output | 0.021011 | 0.021011 | 0.021011 | 0.0 | 0.06 Modify | 0.022854 | 0.022854 | 0.022854 | 0.0 | 0.06 Other | | 1.42 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74674 ave 74674 max 74674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74674 Ave neighs/atom = 643.741 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 : 302873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302873 -214.5493 -214.5493 0.015948727 0.61500302 0.05173473 -0.61889157 -214.5493 0 302900 -214.54931 -214.54931 0.00023367931 -0.047531886 -0.076194283 0.12442721 -214.54931 0 303000 -214.54931 -214.54931 0.071131764 0.12512015 0.14420819 -0.055933052 -214.54931 0 303100 -214.54931 -214.54931 0.043141079 -0.049591746 0.11915318 0.059861802 -214.54931 0 303200 -214.54931 -214.54931 0.030551135 -0.0099331385 0.077141145 0.024445398 -214.54931 0 303300 -214.54931 -214.54931 0.013382802 -0.007130985 0.020610098 0.026669291 -214.54931 0 303400 -214.54931 -214.54931 -0.004116823 -0.0035192554 0.0062105588 -0.015041772 -214.54931 0 303500 -214.54931 -214.54931 0.003263316 0.0096484617 -0.0099330177 0.010074504 -214.54931 0 303600 -214.54931 -214.54931 -8.4793953e-05 0.00027763224 0.00035735114 -0.00088936524 -214.54931 0 303700 -214.54931 -214.54931 -7.9002734e-05 -0.00015689259 3.5314173e-05 -0.00011542978 -214.54931 0 303778 -214.54931 -214.54931 -2.4061419e-07 -1.2918218e-06 6.7183617e-07 -1.0185697e-07 -214.54931 0 Loop time of 36.2271 on 1 procs for 905 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.549303442 -214.549309362 -214.549309362 Force two-norm initial, final = 0.00653988 4.7074e-09 Force max component initial, final = 0.00226777 4.02867e-09 Final line search alpha, max atom move = 1 4.02867e-09 Iterations, force evaluations = 905 1809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.03 | 34.03 | 34.03 | 0.0 | 93.93 Neigh | 0.065007 | 0.065007 | 0.065007 | 0.0 | 0.18 Comm | 0.52823 | 0.52823 | 0.52823 | 0.0 | 1.46 Output | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.00 Modify | 0.02279 | 0.02279 | 0.02279 | 0.0 | 0.06 Other | | 1.581 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74638 ave 74638 max 74638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74638 Ave neighs/atom = 643.431 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303778 -214.56243 -214.56243 -5.9334612 15.855016 0.59986149 -34.255261 -214.56243 0 303800 -214.56251 -214.56251 -0.277378 -0.74811914 -0.45575276 0.3717379 -214.56251 0 303900 -214.56252 -214.56252 -0.067925885 -0.10598421 -0.18803331 0.090239869 -214.56252 0 304000 -214.56252 -214.56252 -0.045597807 -0.15713487 -0.022221992 0.042563445 -214.56252 0 304100 -214.56252 -214.56252 -0.028223752 -0.0054577793 -0.002692842 -0.076520635 -214.56252 0 304191 -214.56252 -214.56252 0.014587628 0.022814146 0.0063775262 0.014571211 -214.56252 0 Loop time of 16.8671 on 1 procs for 413 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.562429108 -214.562517306 -214.562517306 Force two-norm initial, final = 0.119816 8.69844e-05 Force max component initial, final = 0.106828 7.11415e-05 Final line search alpha, max atom move = 1 7.11415e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.685 | 15.685 | 15.685 | 0.0 | 92.99 Neigh | 0.27637 | 0.27637 | 0.27637 | 0.0 | 1.64 Comm | 0.15031 | 0.15031 | 0.15031 | 0.0 | 0.89 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.001153 | 0.001153 | 0.001153 | 0.0 | 0.01 Other | | 0.7535 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74670 ave 74670 max 74670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74670 Ave neighs/atom = 643.707 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 : 304191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304191 -214.58803 -214.58803 -11.565376 31.029784 0.68799358 -66.413907 -214.58803 0 304200 -214.58825 -214.58825 3.5386776 16.53893 -14.884604 8.9617061 -214.58825 0 304300 -214.58834 -214.58834 -1.7183182 -0.39527127 -1.7442624 -3.0154209 -214.58834 0 304400 -214.58835 -214.58835 -0.52492671 -0.52298502 -1.2183677 0.16657259 -214.58835 0 304500 -214.58835 -214.58835 -0.015049454 0.077569858 -0.0062693016 -0.11644892 -214.58835 0 304600 -214.58835 -214.58835 -0.036841069 -0.012165788 0.014636762 -0.11299418 -214.58835 0 304700 -214.58835 -214.58835 -0.010707241 0.0088508116 -0.0052991167 -0.035673419 -214.58835 0 304800 -214.58835 -214.58835 -0.00040565979 -0.0033441442 0.0019161974 0.00021096747 -214.58835 0 304900 -214.58835 -214.58835 4.0223932e-06 7.0366885e-05 -3.719666e-05 -2.1103045e-05 -214.58835 0 304960 -214.58835 -214.58835 5.9424507e-08 -3.4020527e-07 3.1294337e-07 2.0553542e-07 -214.58835 0 Loop time of 32.0992 on 1 procs for 769 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -214.588028522 -214.588347544 -214.588347544 Force two-norm initial, final = 0.23245 1.20772e-08 Force max component initial, final = 0.207108 2.37227e-09 Final line search alpha, max atom move = 0.5 1.18614e-09 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.066 | 29.066 | 29.066 | 0.0 | 90.55 Neigh | 1.2035 | 1.2035 | 1.2035 | 0.0 | 3.75 Comm | 0.61622 | 0.61622 | 0.61622 | 0.0 | 1.92 Output | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.00 Modify | 0.0021431 | 0.0021431 | 0.0021431 | 0.0 | 0.01 Other | | 1.211 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74702 ave 74702 max 74702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74702 Ave neighs/atom = 643.983 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304960 -214.62555 -214.62555 -17.15292 44.460492 1.1898409 -97.109094 -214.62555 0 305000 -214.62619 -214.62619 -0.064986676 -0.85319036 0.71574347 -0.057513138 -214.62619 0 305100 -214.62622 -214.62622 -0.33517478 -0.71885597 0.46821706 -0.75488543 -214.62622 0 305200 -214.62622 -214.62622 0.30875845 0.77503104 -0.0051055718 0.15634989 -214.62622 0 305300 -214.62622 -214.62622 -0.39781141 -0.27020917 -0.66879819 -0.25442688 -214.62622 0 305400 -214.62623 -214.62623 -0.088739017 0.0039431232 -0.0097854358 -0.26037474 -214.62623 0 305500 -214.62623 -214.62623 -0.051694212 -0.033621562 -0.11959622 -0.0018648498 -214.62623 0 305600 -214.62623 -214.62623 0.0058263661 0.0058030746 -0.0030012387 0.014677263 -214.62623 0 305700 -214.62623 -214.62623 -0.00089839975 -0.0019921744 8.3623114e-05 -0.00078664793 -214.62623 0 305800 -214.62623 -214.62623 -1.0090735e-07 -7.6353156e-07 -8.5345459e-07 1.3142641e-06 -214.62623 0 305900 -214.62623 -214.62623 -1.6926105e-07 -1.3381964e-07 -3.387505e-07 -3.5213017e-08 -214.62623 0 305926 -214.62623 -214.62623 -6.1782123e-09 -7.9656974e-09 -1.6910352e-09 -8.8779045e-09 -214.62623 0 Loop time of 39.2662 on 1 procs for 966 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.62554684 -214.626225722 -214.626225722 Force two-norm initial, final = 0.338584 4.53475e-11 Force max component initial, final = 0.302801 2.7685e-11 Final line search alpha, max atom move = 1 2.7685e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.578 | 36.578 | 36.578 | 0.0 | 93.15 Neigh | 0.47977 | 0.47977 | 0.47977 | 0.0 | 1.22 Comm | 0.7193 | 0.7193 | 0.7193 | 0.0 | 1.83 Output | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.00 Modify | 0.0025661 | 0.0025661 | 0.0025661 | 0.0 | 0.01 Other | | 1.486 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74778 ave 74778 max 74778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74778 Ave neighs/atom = 644.638 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 : 305926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305926 -214.67409 -214.67409 -21.956409 55.675876 2.2778839 -123.82299 -214.67409 0 306000 -214.67518 -214.67518 1.6258906 1.0155457 0.69653535 3.1655907 -214.67518 0 306100 -214.67519 -214.67519 -0.80173438 -0.81658622 -1.1904385 -0.39817838 -214.67519 0 306200 -214.67521 -214.67521 0.18508067 0.58664943 0.53894118 -0.57034859 -214.67521 0 306300 -214.67521 -214.67521 0.19259918 0.14330263 0.15845618 0.27603874 -214.67521 0 306400 -214.67521 -214.67521 0.0046004887 0.0026245829 0.0036669999 0.0075098832 -214.67521 0 306500 -214.67521 -214.67521 0.010240028 0.018838436 0.0096731805 0.0022084664 -214.67521 0 306521 -214.67521 -214.67521 7.8203964e-05 -0.00089205421 0.0008279802 0.00029868591 -214.67521 0 Loop time of 24.7197 on 1 procs for 595 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.674085527 -214.675212046 -214.675212046 Force two-norm initial, final = 0.430486 8.076e-06 Force max component initial, final = 0.386044 2.78017e-06 Final line search alpha, max atom move = 1 2.78017e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.445 | 22.445 | 22.445 | 0.0 | 90.80 Neigh | 0.74003 | 0.74003 | 0.74003 | 0.0 | 2.99 Comm | 0.30657 | 0.30657 | 0.30657 | 0.0 | 1.24 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.018022 | 0.018022 | 0.018022 | 0.0 | 0.07 Other | | 1.21 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306521 -214.73237 -214.73237 -26.007302 64.629405 3.8862454 -146.53756 -214.73237 0 306600 -214.73394 -214.73394 -0.67967054 2.5999158 2.5460284 -7.1849558 -214.73394 0 306700 -214.73398 -214.73398 0.23639254 0.67921807 -0.87213061 0.90209015 -214.73398 0 306800 -214.73398 -214.73398 0.50436009 0.53996149 0.74540186 0.22771692 -214.73398 0 306900 -214.73398 -214.73398 -0.0049432679 0.095994248 -0.017484986 -0.093339065 -214.73398 0 307000 -214.73398 -214.73398 0.066450909 0.28701879 0.061819011 -0.14948508 -214.73398 0 307100 -214.73398 -214.73398 0.029171831 0.0027925322 0.014773944 0.069949017 -214.73398 0 307200 -214.73398 -214.73398 0.00026846103 -0.0019401587 0.0028035187 -5.7976952e-05 -214.73398 0 307300 -214.73398 -214.73398 -7.2340177e-05 -0.00026759744 0.0001093607 -5.87838e-05 -214.73398 0 307400 -214.73398 -214.73398 -5.975281e-07 1.4467325e-07 -7.1454637e-07 -1.2227112e-06 -214.73398 0 307465 -214.73398 -214.73398 5.0534906e-09 7.3706931e-09 5.6289931e-09 2.1607857e-09 -214.73398 0 Loop time of 39.0434 on 1 procs for 944 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.732370487 -214.733981755 -214.733981755 Force two-norm initial, final = 0.507958 4.49897e-11 Force max component initial, final = 0.45678 2.29657e-11 Final line search alpha, max atom move = 1 2.29657e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.909 | 35.909 | 35.909 | 0.0 | 91.97 Neigh | 0.96004 | 0.96004 | 0.96004 | 0.0 | 2.46 Comm | 0.64171 | 0.64171 | 0.64171 | 0.0 | 1.64 Output | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.00 Modify | 0.039378 | 0.039378 | 0.039378 | 0.0 | 0.10 Other | | 1.493 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307465 -214.79859 -214.79859 -28.82012 70.718524 6.6172689 -163.79615 -214.79859 0 307500 -214.80044 -214.80044 3.2813535 1.6312686 1.5214917 6.6913003 -214.80044 0 307600 -214.80065 -214.80065 0.61655813 0.29695371 0.38896168 1.163759 -214.80065 0 307700 -214.80066 -214.80066 -0.63191237 -0.3795832 -0.63568734 -0.88046655 -214.80066 0 307800 -214.80066 -214.80066 0.012113516 0.022642766 0.052017762 -0.038319979 -214.80066 0 307900 -214.80066 -214.80066 0.0022270755 0.0025279935 0.0020471918 0.0021060412 -214.80066 0 308000 -214.80066 -214.80066 2.3462388e-05 4.778017e-05 -0.00011274211 0.0001353491 -214.80066 0 308100 -214.80066 -214.80066 8.106281e-08 3.0399423e-07 -8.0953882e-07 7.4873302e-07 -214.80066 0 308125 -214.80066 -214.80066 -4.449286e-09 6.4060568e-09 1.1181237e-08 -3.0935152e-08 -214.80066 0 Loop time of 27.9178 on 1 procs for 660 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.798594511 -214.800660814 -214.800660814 Force two-norm initial, final = 0.566152 1.80451e-10 Force max component initial, final = 0.510471 9.64267e-11 Final line search alpha, max atom move = 1 9.64267e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.24 | 25.24 | 25.24 | 0.0 | 90.41 Neigh | 1.1566 | 1.1566 | 1.1566 | 0.0 | 4.14 Comm | 0.47384 | 0.47384 | 0.47384 | 0.0 | 1.70 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.0017562 | 0.0017562 | 0.0017562 | 0.0 | 0.01 Other | | 1.046 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74990 ave 74990 max 74990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74990 Ave neighs/atom = 646.466 Neighbor list builds = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308125 -214.87036 -214.87036 -30.929376 72.290522 9.5706743 -174.64933 -214.87036 0 308200 -214.87272 -214.87272 -0.60637633 0.58304501 -5.1648845 2.7627105 -214.87272 0 308300 -214.87277 -214.87277 -0.5654876 -0.7407488 0.48665752 -1.4423715 -214.87277 0 308400 -214.87278 -214.87278 0.01106029 0.1327832 -0.028024676 -0.07157765 -214.87278 0 308500 -214.87278 -214.87278 -0.094315625 -0.11122363 -0.052767242 -0.118956 -214.87278 0 308600 -214.87278 -214.87278 0.0019485368 0.0084443415 -0.0041408216 0.0015420906 -214.87278 0 308700 -214.87278 -214.87278 -1.9601236e-05 -5.9429825e-05 4.0519626e-05 -3.9893511e-05 -214.87278 0 308800 -214.87278 -214.87278 2.6888676e-07 3.1157023e-07 6.9661634e-08 4.2542843e-07 -214.87278 0 308900 -214.87278 -214.87278 -1.4053087e-08 -4.536943e-08 2.0181351e-08 -1.6971181e-08 -214.87278 0 309000 -214.87278 -214.87278 -7.7000342e-09 -4.3365015e-09 -1.1153711e-08 -7.6098898e-09 -214.87278 0 309082 -214.87278 -214.87278 -2.9624712e-09 -5.3200759e-09 -6.8724398e-10 -2.8800937e-09 -214.87278 0 Loop time of 39.3643 on 1 procs for 957 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.870363076 -214.872776087 -214.872776087 Force two-norm initial, final = 0.600316 2.44937e-11 Force max component initial, final = 0.544171 1.65677e-11 Final line search alpha, max atom move = 1 1.65677e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.355 | 36.355 | 36.355 | 0.0 | 92.35 Neigh | 0.80446 | 0.80446 | 0.80446 | 0.0 | 2.04 Comm | 0.67751 | 0.67751 | 0.67751 | 0.0 | 1.72 Output | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.00 Modify | 0.043362 | 0.043362 | 0.043362 | 0.0 | 0.11 Other | | 1.484 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75026 ave 75026 max 75026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75026 Ave neighs/atom = 646.776 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309082 -214.94465 -214.94465 -31.801765 69.173722 13.427561 -178.00658 -214.94465 0 309100 -214.94674 -214.94674 2.2662013 8.5799307 -3.8308108 2.0494841 -214.94674 0 309200 -214.9472 -214.9472 0.64376355 1.8705277 -2.0722176 2.1329806 -214.9472 0 309300 -214.94722 -214.94722 0.23060323 0.76538045 0.12148363 -0.1950544 -214.94722 0 309400 -214.94722 -214.94722 -0.18740103 0.21829935 -1.2117016 0.43119919 -214.94722 0 309500 -214.94722 -214.94722 -0.038178674 -0.051586181 0.092377256 -0.1553271 -214.94722 0 309600 -214.94722 -214.94722 -0.0085212455 -0.018087721 0.0002471828 -0.007723198 -214.94722 0 309667 -214.94722 -214.94722 0.00057122903 0.0016521286 0.0013602193 -0.0012986608 -214.94722 0 Loop time of 24.8086 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.944648506 -214.947223159 -214.947223159 Force two-norm initial, final = 0.607426 8.03657e-06 Force max component initial, final = 0.554499 5.14374e-06 Final line search alpha, max atom move = 1 5.14374e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.376 | 22.376 | 22.376 | 0.0 | 90.19 Neigh | 1.0484 | 1.0484 | 1.0484 | 0.0 | 4.23 Comm | 0.4368 | 0.4368 | 0.4368 | 0.0 | 1.76 Output | 0.020696 | 0.020696 | 0.020696 | 0.0 | 0.08 Modify | 0.0015876 | 0.0015876 | 0.0015876 | 0.0 | 0.01 Other | | 0.9252 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309667 -215.0178 -215.0178 -31.094549 60.873305 18.480305 -172.63726 -215.0178 0 309700 -215.02008 -215.02008 6.5972389 20.003869 -0.23286717 0.020714678 -215.02008 0 309800 -215.02028 -215.02028 0.59565407 0.45108354 0.4132898 0.92258887 -215.02028 0 309900 -215.02028 -215.02028 0.12567386 0.47041909 0.24282428 -0.33622178 -215.02028 0 310000 -215.02028 -215.02028 0.009981965 -0.0091323009 0.043427925 -0.0043497288 -215.02028 0 310100 -215.02028 -215.02028 -0.0062007891 0.022273711 -0.052485352 0.011609273 -215.02028 0 310200 -215.02028 -215.02028 -0.00092171498 -0.0013860364 -0.0013200711 -5.9037387e-05 -215.02028 0 310300 -215.02028 -215.02028 -3.0584713e-05 -5.0375406e-05 -2.9627783e-05 -1.1750951e-05 -215.02028 0 310400 -215.02028 -215.02028 -1.981269e-08 -6.9776891e-06 1.2570168e-05 -5.6519171e-06 -215.02028 0 310440 -215.02028 -215.02028 1.3756417e-07 -8.7517155e-07 9.4625679e-07 3.4160728e-07 -215.02028 0 Loop time of 32.1297 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.01779588 -215.020278882 -215.020278882 Force two-norm initial, final = 0.583974 4.73506e-09 Force max component initial, final = 0.537644 2.94635e-09 Final line search alpha, max atom move = 1 2.94635e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.167 | 29.167 | 29.167 | 0.0 | 90.78 Neigh | 0.94673 | 0.94673 | 0.94673 | 0.0 | 2.95 Comm | 0.61786 | 0.61786 | 0.61786 | 0.0 | 1.92 Output | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.00 Modify | 0.018576 | 0.018576 | 0.018576 | 0.0 | 0.06 Other | | 1.379 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310440 -215.08562 -215.08562 -28.644315 46.833225 24.77066 -157.53683 -215.08562 0 310500 -215.08763 -215.08763 -7.1144518 -21.652349 2.8181418 -2.5091479 -215.08763 0 310600 -215.08775 -215.08775 -0.069125035 -0.079453443 -0.063264011 -0.06465765 -215.08775 0 310700 -215.08775 -215.08775 -0.0025363125 -0.051732303 0.014027837 0.030095528 -215.08775 0 310800 -215.08775 -215.08775 4.6619402e-06 -0.00012212412 0.00012178377 1.4326172e-05 -215.08775 0 310841 -215.08775 -215.08775 0.0025969503 0.0035744536 0.0018480182 0.0023683792 -215.08775 0 Loop time of 17.0387 on 1 procs for 401 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.085623596 -215.087750012 -215.087750012 Force two-norm initial, final = 0.527836 1.45531e-05 Force max component initial, final = 0.490506 1.11246e-05 Final line search alpha, max atom move = 1 1.11246e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.343 | 15.343 | 15.343 | 0.0 | 90.05 Neigh | 0.86555 | 0.86555 | 0.86555 | 0.0 | 5.08 Comm | 0.24531 | 0.24531 | 0.24531 | 0.0 | 1.44 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0010982 | 0.0010982 | 0.0010982 | 0.0 | 0.01 Other | | 0.5837 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310841 -215.14383 -215.14383 -24.131667 29.201437 31.502648 -133.09909 -215.14383 0 310900 -215.14521 -215.14521 -3.6208878 -2.3987196 -15.447974 6.9840307 -215.14521 0 311000 -215.14537 -215.14537 -0.05478974 4.7096829 -3.0487718 -1.8252804 -215.14537 0 311100 -215.14538 -215.14538 -0.35922669 -0.27592619 -0.64585483 -0.15589906 -215.14538 0 311200 -215.14538 -215.14538 0.075603464 0.07078981 -0.093962565 0.24998315 -215.14538 0 311300 -215.14538 -215.14538 0.00055568712 0.0018022368 3.8765582e-05 -0.00017394104 -215.14538 0 311400 -215.14538 -215.14538 -1.734238e-05 2.8125068e-05 -0.00013303309 5.288088e-05 -215.14538 0 311500 -215.14538 -215.14538 1.9978103e-06 1.4192366e-06 3.2007017e-06 1.3734927e-06 -215.14538 0 311600 -215.14538 -215.14538 9.3389297e-08 -5.7496549e-08 2.6834733e-07 6.9317113e-08 -215.14538 0 311700 -215.14538 -215.14538 -1.0115237e-09 -1.7285842e-09 8.7395189e-10 -2.1799387e-09 -215.14538 0 311731 -215.14538 -215.14538 1.1501744e-10 2.6003243e-11 4.2329576e-10 -1.0424669e-10 -215.14538 0 Loop time of 37.724 on 1 procs for 890 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.143827363 -215.145383002 -215.145383002 Force two-norm initial, final = 0.44434 3.71596e-12 Force max component initial, final = 0.414333 1.31741e-12 Final line search alpha, max atom move = 1 1.31741e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.65 | 33.65 | 33.65 | 0.0 | 89.20 Neigh | 1.9968 | 1.9968 | 1.9968 | 0.0 | 5.29 Comm | 0.55143 | 0.55143 | 0.55143 | 0.0 | 1.46 Output | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.00 Modify | 0.022918 | 0.022918 | 0.022918 | 0.0 | 0.06 Other | | 1.502 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 162 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311731 -215.18849 -215.18849 -18.630096 6.5795061 38.887391 -101.35719 -215.18849 0 311800 -215.18935 -215.18935 -6.9721552 -11.8458 -8.7331831 -0.33748245 -215.18935 0 311900 -215.1894 -215.1894 0.98831682 -3.7615224 4.9049574 1.8215154 -215.1894 0 312000 -215.18941 -215.18941 -0.27499112 -0.24894973 -0.32145673 -0.2545669 -215.18941 0 312100 -215.18941 -215.18941 -0.1361708 0.019504606 -0.10318362 -0.3248334 -215.18941 0 312200 -215.18941 -215.18941 -0.00083657413 0.0011128526 0.00013004161 -0.0037526166 -215.18941 0 312300 -215.18941 -215.18941 -0.0034651362 -0.0016331868 -0.0030278191 -0.0057344027 -215.18941 0 312400 -215.18941 -215.18941 -3.4164506e-06 -1.2183068e-05 2.9835096e-06 -1.0497937e-06 -215.18941 0 312500 -215.18941 -215.18941 1.3341161e-08 2.8545879e-07 5.5002312e-07 -7.9545843e-07 -215.18941 0 312600 -215.18941 -215.18941 -1.8760469e-09 -3.9399745e-09 -1.8651282e-09 1.7696189e-10 -215.18941 0 312651 -215.18941 -215.18941 2.2226936e-10 1.2944072e-09 -2.3948821e-09 1.767283e-09 -215.18941 0 Loop time of 38.6237 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.188488405 -215.189408969 -215.189408969 Force two-norm initial, final = 0.345296 1.10866e-11 Force max component initial, final = 0.31547 7.45217e-12 Final line search alpha, max atom move = 1 7.45217e-12 Iterations, force evaluations = 920 1839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.103 | 35.103 | 35.103 | 0.0 | 90.88 Neigh | 1.4729 | 1.4729 | 1.4729 | 0.0 | 3.81 Comm | 0.62847 | 0.62847 | 0.62847 | 0.0 | 1.63 Output | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.00 Modify | 0.0026176 | 0.0026176 | 0.0026176 | 0.0 | 0.01 Other | | 1.417 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 134 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312651 -215.21685 -215.21685 -11.688762 -17.31594 45.64302 -63.393366 -215.21685 0 312700 -215.21721 -215.21721 -1.8403646 1.9965764 0.91063982 -8.42831 -215.21721 0 312800 -215.21723 -215.21723 0.07979234 0.025863334 -0.59753822 0.8110519 -215.21723 0 312900 -215.21723 -215.21723 -0.099107639 0.18085606 -0.40244645 -0.075732533 -215.21723 0 313000 -215.21723 -215.21723 -0.0837686 -0.23862865 0.077633203 -0.090310356 -215.21723 0 313100 -215.21723 -215.21723 -0.026662501 -0.010997466 -0.017411296 -0.051578741 -215.21723 0 313200 -215.21723 -215.21723 -0.016711879 -0.020797151 0.031925896 -0.06126438 -215.21723 0 313300 -215.21723 -215.21723 -0.042228999 -0.022296118 -0.045125741 -0.059265136 -215.21723 0 313400 -215.21723 -215.21723 0.0018109627 0.0023069613 0.0018454039 0.0012805231 -215.21723 0 313500 -215.21723 -215.21723 0.00014051311 -0.00039758035 0.00059364457 0.0002254751 -215.21723 0 313600 -215.21723 -215.21723 1.1321247e-06 -8.2073966e-06 -6.5651914e-06 1.8168962e-05 -215.21723 0 313700 -215.21723 -215.21723 1.8278539e-09 2.690833e-08 1.0350921e-08 -3.177569e-08 -215.21723 0 313800 -215.21723 -215.21723 -1.2017321e-09 2.8838037e-09 -3.0708095e-09 -3.4181906e-09 -215.21723 0 313900 -215.21723 -215.21723 -1.0181423e-09 -2.7786605e-09 -1.2099328e-09 9.3416637e-10 -215.21723 0 314000 -215.21723 -215.21723 -2.4493802e-09 -7.1099266e-10 -2.5845518e-09 -4.0525962e-09 -215.21723 0 314066 -215.21723 -215.21723 1.6735847e-09 4.5439864e-09 1.2953474e-10 3.4723295e-10 -215.21723 0 Loop time of 57.4284 on 1 procs for 1415 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.216845361 -215.217228049 -215.217228049 Force two-norm initial, final = 0.252769 1.42342e-11 Force max component initial, final = 0.197285 1.41411e-11 Final line search alpha, max atom move = 1 1.41411e-11 Iterations, force evaluations = 1415 2830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.716 | 53.716 | 53.716 | 0.0 | 93.54 Neigh | 0.51589 | 0.51589 | 0.51589 | 0.0 | 0.90 Comm | 0.93083 | 0.93083 | 0.93083 | 0.0 | 1.62 Output | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.00 Modify | 0.0038714 | 0.0038714 | 0.0038714 | 0.0 | 0.01 Other | | 2.261 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 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 : 314066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314066 -215.22783 -215.22783 -4.7757949 -41.380604 51.31195 -24.25873 -215.22783 0 314100 -215.22792 -215.22792 0.47295592 -0.6612134 0.47702454 1.6030566 -215.22792 0 314200 -215.22792 -215.22792 0.37816083 0.59373629 0.92941896 -0.38867277 -215.22792 0 314300 -215.22792 -215.22792 0.23858027 0.30778917 -0.17466922 0.58262087 -215.22792 0 314400 -215.22792 -215.22792 -0.0803416 0.24998893 -0.13538475 -0.35562897 -215.22792 0 314500 -215.22792 -215.22792 0.0037875539 0.044578372 0.06583546 -0.09905117 -215.22792 0 314600 -215.22792 -215.22792 -0.0012360026 0.0020748355 -0.0026165735 -0.0031662697 -215.22792 0 314700 -215.22792 -215.22792 -0.00013409041 0.00018603542 -0.00053689706 -5.1409573e-05 -215.22792 0 314800 -215.22792 -215.22792 0.00014826049 3.6562684e-05 0.00025297946 0.00015523932 -215.22792 0 314900 -215.22792 -215.22792 1.3413784e-07 1.985541e-07 2.3168803e-08 1.806906e-07 -215.22792 0 315000 -215.22792 -215.22792 6.510997e-09 -3.7003871e-08 1.7538422e-08 3.8998439e-08 -215.22792 0 315011 -215.22792 -215.22792 2.7629408e-08 3.207407e-08 7.1785813e-08 -2.097166e-08 -215.22792 0 Loop time of 38.1844 on 1 procs for 945 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.22783189 -215.227923677 -215.227923677 Force two-norm initial, final = 0.219315 2.55248e-10 Force max component initial, final = 0.159675 2.2333e-10 Final line search alpha, max atom move = 1 2.2333e-10 Iterations, force evaluations = 945 1889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.034 | 36.034 | 36.034 | 0.0 | 94.37 Neigh | 0.17439 | 0.17439 | 0.17439 | 0.0 | 0.46 Comm | 0.567 | 0.567 | 0.567 | 0.0 | 1.48 Output | 0.021037 | 0.021037 | 0.021037 | 0.0 | 0.06 Modify | 0.022978 | 0.022978 | 0.022978 | 0.0 | 0.06 Other | | 1.365 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 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 : 315011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315011 -215.2224 -215.2224 2.0153572 -61.976651 55.445828 12.576895 -215.2224 0 315100 -215.22247 -215.22247 -0.29971924 -0.71103205 -0.09627614 -0.091849516 -215.22247 0 315200 -215.22247 -215.22247 0.095368509 -0.21631114 0.25871791 0.24369876 -215.22247 0 315300 -215.22247 -215.22247 0.016713858 0.19268733 -0.070845298 -0.071700454 -215.22247 0 315400 -215.22247 -215.22247 -0.058680455 -0.20212969 0.0052386798 0.020849647 -215.22247 0 315500 -215.22247 -215.22247 -0.0041146524 -0.0065198063 0.0033997048 -0.0092238556 -215.22247 0 315600 -215.22247 -215.22247 -0.0020516177 -0.0039329574 0.0036685928 -0.0058904886 -215.22247 0 315700 -215.22247 -215.22247 -0.0025156087 -0.00733877 -0.00046407031 0.0002560141 -215.22247 0 315800 -215.22247 -215.22247 -3.2072463e-06 -6.4440693e-06 3.4010508e-06 -6.5787205e-06 -215.22247 0 315900 -215.22247 -215.22247 1.0134817e-08 1.4406784e-08 7.0164845e-09 8.9811815e-09 -215.22247 0 316000 -215.22247 -215.22247 -6.9004509e-09 -2.5282082e-09 -9.3464156e-09 -8.826729e-09 -215.22247 0 316100 -215.22247 -215.22247 -1.1601789e-09 -1.8388243e-09 -1.5778239e-09 -6.3888445e-11 -215.22247 0 316143 -215.22247 -215.22247 -1.3339956e-10 -2.9260811e-10 -2.0530771e-10 9.7717124e-11 -215.22247 0 Loop time of 45.706 on 1 procs for 1132 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.222397253 -215.22247012 -215.22247012 Force two-norm initial, final = 0.26195 1.69877e-12 Force max component initial, final = 0.192856 9.1079e-13 Final line search alpha, max atom move = 1 9.1079e-13 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.915 | 42.915 | 42.915 | 0.0 | 93.89 Neigh | 0.16202 | 0.16202 | 0.16202 | 0.0 | 0.35 Comm | 0.77491 | 0.77491 | 0.77491 | 0.0 | 1.70 Output | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.00 Modify | 0.04379 | 0.04379 | 0.04379 | 0.0 | 0.10 Other | | 1.81 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74770 ave 74770 max 74770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74770 Ave neighs/atom = 644.569 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316143 -215.20327 -215.20327 8.3747518 -77.284764 57.459083 44.949936 -215.20327 0 316200 -215.20351 -215.20351 0.97595895 -1.9482541 3.9350496 0.94108134 -215.20351 0 316300 -215.20352 -215.20352 0.081198654 0.114168 -0.088518922 0.21794689 -215.20352 0 316400 -215.20352 -215.20352 0.048629843 -0.0017131401 -0.017924259 0.16552693 -215.20352 0 316500 -215.20352 -215.20352 0.0092708724 0.0078979744 0.0081728322 0.011741811 -215.20352 0 316600 -215.20352 -215.20352 0.00029171355 0.0002521929 0.00028212956 0.00034081819 -215.20352 0 316700 -215.20352 -215.20352 1.4496695e-06 2.0810053e-06 6.27942e-07 1.640061e-06 -215.20352 0 316775 -215.20352 -215.20352 1.4518627e-08 -9.3016011e-09 3.4180775e-08 1.8676706e-08 -215.20352 0 Loop time of 26.1305 on 1 procs for 632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.203272608 -215.203520317 -215.203520317 Force two-norm initial, final = 0.332151 1.26585e-10 Force max component initial, final = 0.240494 1.06341e-10 Final line search alpha, max atom move = 1 1.06341e-10 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.144 | 24.144 | 24.144 | 0.0 | 92.40 Neigh | 0.62675 | 0.62675 | 0.62675 | 0.0 | 2.40 Comm | 0.34636 | 0.34636 | 0.34636 | 0.0 | 1.33 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.0016675 | 0.0016675 | 0.0016675 | 0.0 | 0.01 Other | | 1.012 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 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 : 316775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316775 -215.17508 -215.17508 12.236536 -2.4672853 -27.084917 66.261809 -215.17508 0 316800 -215.17541 -215.17541 -0.95233781 2.2196868 -5.3647549 0.28805472 -215.17541 0 316900 -215.17546 -215.17546 0.066496482 0.039926083 0.084616318 0.074947045 -215.17546 0 317000 -215.17546 -215.17546 0.030219829 0.029342415 0.032671363 0.028645708 -215.17546 0 317100 -215.17546 -215.17546 -0.0019104596 -0.00034802501 0.0057946667 -0.01117802 -215.17546 0 317124 -215.17546 -215.17546 -0.005820236 -0.0029985183 0.0051900998 -0.01965229 -215.17546 0 Loop time of 14.9183 on 1 procs for 349 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 = -215.17508255 -215.17546261 -215.17546261 Force two-norm initial, final = 0.227292 6.48482e-05 Force max component initial, final = 0.206204 6.11502e-05 Final line search alpha, max atom move = 1 6.11502e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.358 | 13.358 | 13.358 | 0.0 | 89.54 Neigh | 0.69742 | 0.69742 | 0.69742 | 0.0 | 4.67 Comm | 0.24671 | 0.24671 | 0.24671 | 0.0 | 1.65 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.01 Other | | 0.6153 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317124 -215.14117 -215.14117 14.743361 -85.884096 49.359486 80.754693 -215.14117 0 317200 -215.14177 -215.14177 0.78191637 1.0061042 2.6548304 -1.3151854 -215.14177 0 317300 -215.14179 -215.14179 0.34178352 -0.537874 0.86011229 0.70311227 -215.14179 0 317400 -215.14179 -215.14179 0.81301028 0.90547755 0.80676802 0.72678528 -215.14179 0 317500 -215.14179 -215.14179 -0.045008191 -0.09181146 -0.10068827 0.057475159 -215.14179 0 317600 -215.14179 -215.14179 0.030378717 0.019975523 0.079953127 -0.0087924984 -215.14179 0 317700 -215.14179 -215.14179 0.031661696 0.037931544 0.045567745 0.011485801 -215.14179 0 317800 -215.14179 -215.14179 0.0011351767 0.0052775491 -0.00045823097 -0.0014137881 -215.14179 0 317900 -215.14179 -215.14179 -1.0705675e-05 -0.00015953974 -0.00039989156 0.00052731428 -215.14179 0 318000 -215.14179 -215.14179 -1.1677767e-09 -3.9663514e-09 -4.0461067e-10 8.6763211e-10 -215.14179 0 318100 -215.14179 -215.14179 7.0894178e-10 5.1012549e-10 1.210165e-09 4.0653488e-10 -215.14179 0 318153 -215.14179 -215.14179 1.2354464e-10 2.1338724e-10 -1.8140299e-10 3.3864966e-10 -215.14179 0 Loop time of 44.9241 on 1 procs for 1029 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 = -215.141170135 -215.141789553 -215.141789553 Force two-norm initial, final = 0.401435 2.40972e-12 Force max component initial, final = 0.267288 1.0538e-12 Final line search alpha, max atom move = 1 1.0538e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.576 | 41.576 | 41.576 | 0.0 | 92.55 Neigh | 0.91259 | 0.91259 | 0.91259 | 0.0 | 2.03 Comm | 0.96305 | 0.96305 | 0.96305 | 0.0 | 2.14 Output | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.00 Modify | 0.0029185 | 0.0029185 | 0.0029185 | 0.0 | 0.01 Other | | 1.469 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318153 -215.10264 -215.10264 17.317867 -88.010147 47.143986 92.81976 -215.10264 0 318200 -215.10337 -215.10337 0.36086583 1.102457 -2.9248638 2.9050043 -215.10337 0 318300 -215.10341 -215.10341 -1.0768744 -0.82785732 -1.6939563 -0.70880951 -215.10341 0 318400 -215.10341 -215.10341 -0.41148828 -0.29012497 -0.55698591 -0.38735397 -215.10341 0 318500 -215.10341 -215.10341 -0.077251455 0.1351861 -0.072687755 -0.29425271 -215.10341 0 318600 -215.10341 -215.10341 -0.010310246 -0.11439618 0.08868781 -0.0052223661 -215.10341 0 318700 -215.10341 -215.10341 2.1506777e-05 0.00032739051 -0.00035386516 9.0994984e-05 -215.10341 0 318800 -215.10341 -215.10341 -0.00010096335 -0.00016922158 -4.6346445e-05 -8.732201e-05 -215.10341 0 318900 -215.10341 -215.10341 1.2724148e-09 -2.1400078e-08 2.9129361e-08 -3.9120383e-09 -215.10341 0 319000 -215.10341 -215.10341 2.7155034e-08 -8.4406593e-09 5.8024435e-08 3.1881327e-08 -215.10341 0 319034 -215.10341 -215.10341 3.8690354e-09 8.2114808e-09 6.2784818e-09 -2.8828564e-09 -215.10341 0 Loop time of 37.9557 on 1 procs for 881 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 = -215.102637198 -215.103411721 -215.103411721 Force two-norm initial, final = 0.428792 3.81602e-11 Force max component initial, final = 0.2889 2.55702e-11 Final line search alpha, max atom move = 1 2.55702e-11 Iterations, force evaluations = 881 1761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.917 | 34.917 | 34.917 | 0.0 | 91.99 Neigh | 0.75246 | 0.75246 | 0.75246 | 0.0 | 1.98 Comm | 0.65135 | 0.65135 | 0.65135 | 0.0 | 1.72 Output | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.00 Modify | 0.0025301 | 0.0025301 | 0.0025301 | 0.0 | 0.01 Other | | 1.632 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319034 -215.06352 -215.06352 16.989005 -85.411719 42.163206 94.215529 -215.06352 0 319100 -215.06428 -215.06428 -1.3228677 -0.33831245 -3.6256313 -0.0046593473 -215.06428 0 319200 -215.0643 -215.0643 0.54126734 0.21135918 0.56207472 0.85036812 -215.0643 0 319300 -215.0643 -215.0643 0.045134467 0.062601156 0.0017543871 0.071047859 -215.0643 0 319400 -215.0643 -215.0643 -0.010255515 -0.0092389822 0.0052893379 -0.0268169 -215.0643 0 319500 -215.0643 -215.0643 -0.00065196747 -4.1736184e-06 -0.0036188972 0.0016671684 -215.0643 0 319600 -215.0643 -215.0643 -1.0172425e-05 -1.4797128e-05 5.7775182e-06 -2.1497667e-05 -215.0643 0 319664 -215.0643 -215.0643 -1.8166621e-06 1.2115173e-05 -2.1203379e-05 3.63822e-06 -215.0643 0 Loop time of 25.9049 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.063516578 -215.064300315 -215.064300315 Force two-norm initial, final = 0.421782 8.22323e-08 Force max component initial, final = 0.293277 6.59972e-08 Final line search alpha, max atom move = 1 6.59972e-08 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.636 | 23.636 | 23.636 | 0.0 | 91.24 Neigh | 0.51417 | 0.51417 | 0.51417 | 0.0 | 1.98 Comm | 0.61008 | 0.61008 | 0.61008 | 0.0 | 2.36 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.001725 | 0.001725 | 0.001725 | 0.0 | 0.01 Other | | 1.142 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74494 ave 74494 max 74494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74494 Ave neighs/atom = 642.19 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319664 -215.02722 -215.02722 16.292475 -75.867436 36.032949 88.711911 -215.02722 0 319700 -215.02784 -215.02784 -0.72651777 -6.1557426 1.9309175 2.0452718 -215.02784 0 319800 -215.02789 -215.02789 -0.53622269 -0.14204169 -0.71655057 -0.75007579 -215.02789 0 319900 -215.02789 -215.02789 -0.50976617 -0.51770728 -0.68996737 -0.32162386 -215.02789 0 320000 -215.02789 -215.02789 -0.24426985 -0.15105913 -0.35708139 -0.22466903 -215.02789 0 320100 -215.02789 -215.02789 0.13692849 0.32529215 -0.0094765511 0.094969856 -215.02789 0 320200 -215.02789 -215.02789 -0.002599372 0.00016937063 0.0001344898 -0.0081019765 -215.02789 0 320300 -215.02789 -215.02789 -0.00015372087 -8.2542134e-05 0.00010396148 -0.00048258196 -215.02789 0 320400 -215.02789 -215.02789 -1.4777952e-06 -2.3822487e-06 -4.1341909e-07 -1.6377177e-06 -215.02789 0 320500 -215.02789 -215.02789 -1.1390596e-08 -1.0964581e-08 -1.5324407e-08 -7.8828004e-09 -215.02789 0 320566 -215.02789 -215.02789 3.0307763e-09 1.2805551e-08 -1.3688072e-10 -3.5763418e-09 -215.02789 0 Loop time of 37.156 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.02722 -215.027890262 -215.027890262 Force two-norm initial, final = 0.384827 4.17509e-11 Force max component initial, final = 0.276177 3.98819e-11 Final line search alpha, max atom move = 1 3.98819e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.163 | 34.163 | 34.163 | 0.0 | 91.95 Neigh | 0.87359 | 0.87359 | 0.87359 | 0.0 | 2.35 Comm | 0.57835 | 0.57835 | 0.57835 | 0.0 | 1.56 Output | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.00 Modify | 0.022948 | 0.022948 | 0.022948 | 0.0 | 0.06 Other | | 1.517 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74306 ave 74306 max 74306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74306 Ave neighs/atom = 640.569 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320566 -214.99646 -214.99646 13.919322 -62.479247 28.740563 75.49665 -214.99646 0 320600 -214.9969 -214.9969 1.3336047 1.7382828 0.68981628 1.572715 -214.9969 0 320700 -214.99694 -214.99694 -0.11699369 0.70241643 -0.40056045 -0.65283704 -214.99694 0 320800 -214.99694 -214.99694 0.054359729 -0.094426283 0.35621262 -0.098707151 -214.99694 0 320900 -214.99694 -214.99694 -0.062768195 -0.11612641 -0.066448665 -0.005729508 -214.99694 0 321000 -214.99694 -214.99694 -2.5312562e-06 -1.7952683e-05 6.5656266e-06 3.7932882e-06 -214.99694 0 321100 -214.99694 -214.99694 5.2698613e-07 1.4034299e-05 -9.6531098e-06 -2.8002304e-06 -214.99694 0 321200 -214.99694 -214.99694 1.0699866e-08 5.2670633e-08 8.7691531e-08 -1.0826257e-07 -214.99694 0 321300 -214.99694 -214.99694 -2.7029848e-10 -7.2214406e-10 1.3297637e-10 -2.2172776e-10 -214.99694 0 321400 -214.99694 -214.99694 1.4063464e-11 -8.5445798e-10 1.0681593e-09 -1.7151089e-10 -214.99694 0 321470 -214.99694 -214.99694 -2.4015636e-09 -5.5589096e-09 -6.764257e-10 -9.693554e-10 -214.99694 0 Loop time of 37.0405 on 1 procs for 904 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.996458038 -214.996936876 -214.996936876 Force two-norm initial, final = 0.32186 1.77391e-11 Force max component initial, final = 0.235061 1.73134e-11 Final line search alpha, max atom move = 1 1.73134e-11 Iterations, force evaluations = 904 1807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.502 | 34.502 | 34.502 | 0.0 | 93.15 Neigh | 0.62227 | 0.62227 | 0.62227 | 0.0 | 1.68 Comm | 0.53917 | 0.53917 | 0.53917 | 0.0 | 1.46 Output | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.00 Modify | 0.039147 | 0.039147 | 0.039147 | 0.0 | 0.11 Other | | 1.337 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74494 ave 74494 max 74494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74494 Ave neighs/atom = 642.19 Neighbor list builds = 57 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 : 321470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321470 -214.97325 -214.97325 10.303822 -47.139971 20.949344 57.102092 -214.97325 0 321500 -214.9735 -214.9735 -0.42785186 -9.3675719 9.182816 -1.0987996 -214.9735 0 321600 -214.97352 -214.97352 -0.0051114173 0.39819093 -0.21844779 -0.19507739 -214.97352 0 321700 -214.97352 -214.97352 0.15764971 0.28278181 0.17001466 0.020152653 -214.97352 0 321800 -214.97352 -214.97352 -0.014447246 -0.25260649 0.24247684 -0.033212088 -214.97352 0 321900 -214.97352 -214.97352 -0.0048246633 -0.021514894 -0.038309198 0.045350102 -214.97352 0 322000 -214.97352 -214.97352 -0.00063605312 -0.00035601293 -0.00043256806 -0.0011195784 -214.97352 0 322100 -214.97352 -214.97352 -2.048184e-06 -6.4518204e-06 8.0019414e-06 -7.694673e-06 -214.97352 0 322181 -214.97352 -214.97352 -2.5140574e-11 3.7905801e-08 -2.1042801e-08 -1.6938421e-08 -214.97352 0 Loop time of 29.2158 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 = -214.973248708 -214.97352216 -214.97352216 Force two-norm initial, final = 0.242574 8.91452e-09 Force max component initial, final = 0.177806 1.82401e-09 Final line search alpha, max atom move = 0.5 9.12006e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.016 | 27.016 | 27.016 | 0.0 | 92.47 Neigh | 0.60742 | 0.60742 | 0.60742 | 0.0 | 2.08 Comm | 0.50908 | 0.50908 | 0.50908 | 0.0 | 1.74 Output | 0.020806 | 0.020806 | 0.020806 | 0.0 | 0.07 Modify | 0.0019186 | 0.0019186 | 0.0019186 | 0.0 | 0.01 Other | | 1.061 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74366 ave 74366 max 74366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74366 Ave neighs/atom = 641.086 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 : 322181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322181 -214.95896 -214.95896 6.0466612 -29.097564 12.096561 35.140986 -214.95896 0 322200 -214.95906 -214.95906 0.40104811 0.039247406 1.0014515 0.16244543 -214.95906 0 322300 -214.95906 -214.95906 -0.80595408 -1.1847045 -1.737629 0.50447132 -214.95906 0 322400 -214.95907 -214.95907 0.25332067 0.40553103 0.1888044 0.16562658 -214.95907 0 322500 -214.95907 -214.95907 -0.070301212 -0.18304969 0.17806114 -0.20591509 -214.95907 0 322600 -214.95907 -214.95907 0.091897879 0.11028709 0.20046327 -0.03505672 -214.95907 0 322700 -214.95907 -214.95907 -0.021676789 -0.042227045 -0.0080081044 -0.014795217 -214.95907 0 322800 -214.95907 -214.95907 -0.0011854007 -0.0010078283 -0.001057757 -0.0014906168 -214.95907 0 322900 -214.95907 -214.95907 5.1646228e-06 -0.00016624417 -0.00013954972 0.00032128776 -214.95907 0 322954 -214.95907 -214.95907 -2.1084191e-08 -4.1117274e-06 -3.5203447e-06 7.5688196e-06 -214.95907 0 Loop time of 31.7927 on 1 procs for 773 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 = -214.958960784 -214.959066331 -214.959066331 Force two-norm initial, final = 0.148851 2.97149e-08 Force max component initial, final = 0.109431 2.35686e-08 Final line search alpha, max atom move = 1 2.35686e-08 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.634 | 29.634 | 29.634 | 0.0 | 93.21 Neigh | 0.29634 | 0.29634 | 0.29634 | 0.0 | 0.93 Comm | 0.66433 | 0.66433 | 0.66433 | 0.0 | 2.09 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.00 Modify | 0.0022371 | 0.0022371 | 0.0022371 | 0.0 | 0.01 Other | | 1.196 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74390 ave 74390 max 74390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74390 Ave neighs/atom = 641.293 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322954 -214.95438 -214.95438 1.6142221 -9.694887 3.7274761 10.810077 -214.95438 0 323000 -214.9544 -214.9544 0.020920267 0.29350433 0.27025383 -0.50099736 -214.9544 0 323100 -214.9544 -214.9544 0.044089843 -0.0056610636 0.062372948 0.075557645 -214.9544 0 323200 -214.9544 -214.9544 -0.054141457 -0.09454901 0.0073503286 -0.075225689 -214.9544 0 323300 -214.9544 -214.9544 0.00024226511 0.0017577217 -0.0025750594 0.001544133 -214.9544 0 323400 -214.9544 -214.9544 0.0003477748 -0.00085794564 0.00063240612 0.0012688639 -214.9544 0 323500 -214.9544 -214.9544 0.00010622945 0.00013412474 3.1830348e-05 0.00015273327 -214.9544 0 323600 -214.9544 -214.9544 1.9436119e-06 3.5126757e-06 -8.7489915e-07 3.1930592e-06 -214.9544 0 323678 -214.9544 -214.9544 5.805168e-08 2.4843501e-08 7.6574145e-08 7.2737394e-08 -214.9544 0 Loop time of 29.3003 on 1 procs for 724 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.954382098 -214.954396304 -214.954396304 Force two-norm initial, final = 0.0474842 2.35495e-09 Force max component initial, final = 0.0336646 5.67199e-10 Final line search alpha, max atom move = 1 5.67199e-10 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.412 | 27.412 | 27.412 | 0.0 | 93.56 Neigh | 0.18252 | 0.18252 | 0.18252 | 0.0 | 0.62 Comm | 0.49748 | 0.49748 | 0.49748 | 0.0 | 1.70 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.00 Modify | 0.018369 | 0.018369 | 0.018369 | 0.0 | 0.06 Other | | 1.189 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74390 ave 74390 max 74390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74390 Ave neighs/atom = 641.293 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 : 323678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323678 -214.95974 -214.95974 -2.6080117 10.206762 -4.820048 -13.21075 -214.95974 0 323700 -214.95976 -214.95976 -0.10155218 -0.14016216 -0.11192283 -0.052571568 -214.95976 0 323800 -214.95976 -214.95976 -0.0076421505 0.037678424 -0.016715749 -0.043889127 -214.95976 0 323900 -214.95976 -214.95976 0.00022027241 0.003612818 0.00071946668 -0.0036714675 -214.95976 0 324000 -214.95976 -214.95976 0.00016539444 -7.2098463e-05 0.00026351111 0.00030477067 -214.95976 0 324068 -214.95976 -214.95976 7.8684176e-07 8.8006236e-07 3.1850895e-07 1.161954e-06 -214.95976 0 Loop time of 15.8619 on 1 procs for 390 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 = -214.959741978 -214.959759639 -214.959759639 Force two-norm initial, final = 0.0549541 1.05267e-07 Force max component initial, final = 0.0411412 2.60178e-08 Final line search alpha, max atom move = 0.5 1.30089e-08 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.832 | 14.832 | 14.832 | 0.0 | 93.51 Neigh | 0.12146 | 0.12146 | 0.12146 | 0.0 | 0.77 Comm | 0.16241 | 0.16241 | 0.16241 | 0.0 | 1.02 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0011377 | 0.0011377 | 0.0011377 | 0.0 | 0.01 Other | | 0.7442 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74410 ave 74410 max 74410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74410 Ave neighs/atom = 641.466 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324068 -214.97476 -214.97476 -6.290713 29.648445 -12.757458 -35.763126 -214.97476 0 324100 -214.97486 -214.97486 0.21269282 0.30083202 0.26323799 0.074008435 -214.97486 0 324200 -214.97487 -214.97487 0.006504566 -0.10273913 -0.058607739 0.18086056 -214.97487 0 324300 -214.97487 -214.97487 -0.10221259 -0.0023726036 0.031190789 -0.33545594 -214.97487 0 324400 -214.97487 -214.97487 0.015552142 -0.015935276 0.068828241 -0.0062365397 -214.97487 0 324500 -214.97487 -214.97487 0.00093116972 -0.011523069 0.013076981 0.0012395971 -214.97487 0 324600 -214.97487 -214.97487 4.2057528e-06 3.4391477e-06 2.2328714e-05 -1.3150603e-05 -214.97487 0 324700 -214.97487 -214.97487 2.549639e-06 5.07492e-06 -9.9775945e-07 3.5717565e-06 -214.97487 0 324800 -214.97487 -214.97487 1.3715437e-07 2.8420887e-07 2.0889553e-07 -8.1641303e-08 -214.97487 0 324900 -214.97487 -214.97487 3.5976148e-09 -4.6115946e-09 6.5251499e-09 8.8792892e-09 -214.97487 0 325000 -214.97487 -214.97487 -9.0758403e-10 -4.1020413e-10 -6.4877045e-11 -2.2476709e-09 -214.97487 0 325043 -214.97487 -214.97487 1.7846854e-09 -4.2506954e-10 2.2711848e-09 3.507941e-09 -214.97487 0 Loop time of 39.5856 on 1 procs for 975 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.974756309 -214.974868976 -214.974868976 Force two-norm initial, final = 0.151949 1.41877e-11 Force max component initial, final = 0.111372 1.09248e-11 Final line search alpha, max atom move = 1 1.09248e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.297 | 37.297 | 37.297 | 0.0 | 94.22 Neigh | 0.22731 | 0.22731 | 0.22731 | 0.0 | 0.57 Comm | 0.71359 | 0.71359 | 0.71359 | 0.0 | 1.80 Output | 0.021026 | 0.021026 | 0.021026 | 0.0 | 0.05 Modify | 0.023024 | 0.023024 | 0.023024 | 0.0 | 0.06 Other | | 1.304 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74394 ave 74394 max 74394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74394 Ave neighs/atom = 641.328 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325043 -214.99858 -214.99858 -10.762446 46.812964 -21.239738 -57.860564 -214.99858 0 325100 -214.99885 -214.99885 0.91315259 -0.54837536 -4.6346745 7.9225076 -214.99885 0 325200 -214.99886 -214.99886 -0.57254368 -0.94770925 -0.69887986 -0.071041924 -214.99886 0 325300 -214.99886 -214.99886 -0.024161592 0.0053489409 0.002228054 -0.080061769 -214.99886 0 325400 -214.99886 -214.99886 -0.00030688509 0.003775155 -0.0027339674 -0.0019618428 -214.99886 0 325500 -214.99886 -214.99886 -0.00013517409 -0.00017405902 -7.1252831e-05 -0.00016021042 -214.99886 0 325600 -214.99886 -214.99886 2.8108463e-06 1.9948518e-05 -0.0001439826 0.00013246662 -214.99886 0 325700 -214.99886 -214.99886 3.1623263e-06 4.9090102e-06 3.1098554e-06 1.4681133e-06 -214.99886 0 325800 -214.99886 -214.99886 -4.872376e-08 2.0306255e-08 1.8054963e-08 -1.845325e-07 -214.99886 0 325900 -214.99886 -214.99886 1.5127088e-09 4.3173622e-09 -2.5510231e-09 2.7717873e-09 -214.99886 0 325932 -214.99886 -214.99886 3.7160461e-09 -1.216252e-08 5.5264445e-09 1.7784214e-08 -214.99886 0 Loop time of 36.3085 on 1 procs for 889 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.99857584 -214.998858333 -214.998858333 Force two-norm initial, final = 0.243964 6.98129e-11 Force max component initial, final = 0.180179 5.53847e-11 Final line search alpha, max atom move = 1 5.53847e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.613 | 33.613 | 33.613 | 0.0 | 92.58 Neigh | 0.40558 | 0.40558 | 0.40558 | 0.0 | 1.12 Comm | 0.64039 | 0.64039 | 0.64039 | 0.0 | 1.76 Output | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.00 Modify | 0.0025043 | 0.0025043 | 0.0025043 | 0.0 | 0.01 Other | | 1.647 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74538 ave 74538 max 74538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74538 Ave neighs/atom = 642.569 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 : 325932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325932 -215.02978 -215.02978 -13.841285 62.099782 -28.496168 -75.127469 -215.02978 0 326000 -215.03025 -215.03025 0.46015373 0.8819049 0.04826868 0.45028761 -215.03025 0 326100 -215.03026 -215.03026 0.18651557 -0.31542981 0.81908772 0.055888788 -215.03026 0 326200 -215.03026 -215.03026 0.38982217 -0.25171505 0.20655143 1.2146301 -215.03026 0 326300 -215.03026 -215.03026 -1.5959075 -0.42199363 -2.5154371 -1.8502917 -215.03026 0 326400 -215.03026 -215.03026 0.0025310376 0.015989566 0.0045069372 -0.012903391 -215.03026 0 326500 -215.03026 -215.03026 -0.02438678 -0.00038840784 -0.015504886 -0.057267047 -215.03026 0 326600 -215.03026 -215.03026 -7.5254164e-05 -0.0027387643 -0.0042743839 0.0067873857 -215.03026 0 326700 -215.03026 -215.03026 0.0014372759 0.0021762227 0.00068330988 0.0014522951 -215.03026 0 326800 -215.03026 -215.03026 1.4486215e-06 4.2617975e-06 -1.1799002e-06 1.2639673e-06 -215.03026 0 326900 -215.03026 -215.03026 2.1031233e-06 -5.2030902e-07 6.7121489e-07 6.158464e-06 -215.03026 0 326951 -215.03026 -215.03026 -1.7315835e-06 2.4610365e-07 2.138293e-06 -7.5791473e-06 -215.03026 0 Loop time of 41.6959 on 1 procs for 1019 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.029780054 -215.030262934 -215.030262934 Force two-norm initial, final = 0.32 2.60259e-08 Force max component initial, final = 0.233931 2.36023e-08 Final line search alpha, max atom move = 1 2.36023e-08 Iterations, force evaluations = 1019 2037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.876 | 38.876 | 38.876 | 0.0 | 93.24 Neigh | 0.43137 | 0.43137 | 0.43137 | 0.0 | 1.03 Comm | 0.4963 | 0.4963 | 0.4963 | 0.0 | 1.19 Output | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.00 Modify | 0.039505 | 0.039505 | 0.039505 | 0.0 | 0.09 Other | | 1.852 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74362 ave 74362 max 74362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74362 Ave neighs/atom = 641.052 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 : 326951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326951 -215.0663 -215.0663 -15.540778 74.679053 -35.183259 -86.118129 -215.0663 0 327000 -215.0669 -215.0669 0.81212511 0.11587914 4.081957 -1.7614608 -215.0669 0 327100 -215.06695 -215.06695 1.7964385 -2.4735042 2.3491838 5.513636 -215.06695 0 327200 -215.06695 -215.06695 0.59995014 0.95106064 -0.19256365 1.0413534 -215.06695 0 327300 -215.06696 -215.06696 0.1665329 0.43273737 0.5372684 -0.47040706 -215.06696 0 327400 -215.06696 -215.06696 -0.1260819 -0.10935245 0.17595489 -0.44484813 -215.06696 0 327500 -215.06696 -215.06696 0.11700557 0.12354907 0.19613455 0.031333087 -215.06696 0 327600 -215.06696 -215.06696 0.0012827213 -0.024006261 0.0068701249 0.0209843 -215.06696 0 327700 -215.06696 -215.06696 -0.0004029247 -0.00049027373 -0.0005087385 -0.00020976187 -215.06696 0 327800 -215.06696 -215.06696 -5.8045234e-08 -3.9254702e-08 -1.7307548e-08 -1.1757345e-07 -215.06696 0 327900 -215.06696 -215.06696 -1.6149808e-08 -1.9014675e-08 -1.5605713e-08 -1.3829037e-08 -215.06696 0 327954 -215.06696 -215.06696 -4.6485973e-09 1.5665083e-08 -3.9153659e-08 9.5427841e-09 -215.06696 0 Loop time of 42.6143 on 1 procs for 1003 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.066296359 -215.066956781 -215.066956781 Force two-norm initial, final = 0.375782 1.37785e-10 Force max component initial, final = 0.268127 1.21911e-10 Final line search alpha, max atom move = 1 1.21911e-10 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.006 | 38.006 | 38.006 | 0.0 | 89.19 Neigh | 2.0161 | 2.0161 | 2.0161 | 0.0 | 4.73 Comm | 0.75334 | 0.75334 | 0.75334 | 0.0 | 1.77 Output | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.00 Modify | 0.064003 | 0.064003 | 0.064003 | 0.0 | 0.15 Other | | 1.775 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74522 ave 74522 max 74522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74522 Ave neighs/atom = 642.431 Neighbor list builds = 173 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327954 -215.10537 -215.10537 -16.739196 82.522992 -41.001988 -91.738592 -215.10537 0 328000 -215.10609 -215.10609 2.6609585 2.8070158 2.0256628 3.150197 -215.10609 0 328100 -215.10614 -215.10614 -0.0023932346 0.07092175 0.019485208 -0.097586662 -215.10614 0 328200 -215.10614 -215.10614 0.020601721 -0.10922294 0.13007834 0.040949771 -215.10614 0 328300 -215.10614 -215.10614 0.0036061048 -0.014584006 0.0093349606 0.01606736 -215.10614 0 328400 -215.10614 -215.10614 -0.00045400741 -0.0010916604 -0.0014748775 0.0012045157 -215.10614 0 328500 -215.10614 -215.10614 1.1850648e-06 -2.8313474e-06 -5.3045094e-05 5.9431635e-05 -215.10614 0 328600 -215.10614 -215.10614 1.5065851e-08 -6.4951985e-10 6.0428691e-09 3.9804202e-08 -215.10614 0 328700 -215.10614 -215.10614 -3.6799621e-09 -5.5624776e-09 -3.3153862e-09 -2.1620224e-09 -215.10614 0 328800 -215.10614 -215.10614 1.3600521e-09 3.384455e-09 -2.3761248e-09 3.0718261e-09 -215.10614 0 328836 -215.10614 -215.10614 7.6675302e-11 -5.5214168e-10 3.6168662e-10 4.2048097e-10 -215.10614 0 Loop time of 36.4105 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.105372258 -215.106136154 -215.106136154 Force two-norm initial, final = 0.409333 2.98752e-12 Force max component initial, final = 0.285595 1.71812e-12 Final line search alpha, max atom move = 1 1.71812e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.578 | 33.578 | 33.578 | 0.0 | 92.22 Neigh | 0.72711 | 0.72711 | 0.72711 | 0.0 | 2.00 Comm | 0.53303 | 0.53303 | 0.53303 | 0.0 | 1.46 Output | 0.020904 | 0.020904 | 0.020904 | 0.0 | 0.06 Modify | 0.0024962 | 0.0024962 | 0.0024962 | 0.0 | 0.01 Other | | 1.549 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328836 -215.14358 -215.14358 -16.561934 85.172082 -45.82184 -89.036043 -215.14358 0 328900 -215.14429 -215.14429 -3.5795831 -2.1907105 -1.9561917 -6.5918472 -215.14429 0 329000 -215.14432 -215.14432 0.1212142 1.0895507 -0.020920162 -0.70498789 -215.14432 0 329100 -215.14432 -215.14432 0.40248723 0.57187053 0.67669114 -0.041099994 -215.14432 0 329200 -215.14432 -215.14432 0.065823155 -0.026038118 0.34847413 -0.12496655 -215.14432 0 329300 -215.14432 -215.14432 -0.064842857 -0.05028391 0.040133044 -0.18437771 -215.14432 0 329400 -215.14432 -215.14432 -0.014724102 -0.0039073427 -0.024237741 -0.016027222 -215.14432 0 329500 -215.14432 -215.14432 5.0557613e-05 -9.2904772e-05 9.1342653e-05 0.00015323496 -215.14432 0 329568 -215.14432 -215.14432 1.768047e-07 5.9690726e-07 1.545245e-06 -1.6117382e-06 -215.14432 0 Loop time of 31.2604 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.143578894 -215.144322816 -215.144322816 Force two-norm initial, final = 0.413468 1.23676e-07 Force max component initial, final = 0.27715 2.41442e-08 Final line search alpha, max atom move = 1 2.41442e-08 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.944 | 27.944 | 27.944 | 0.0 | 89.39 Neigh | 1.5081 | 1.5081 | 1.5081 | 0.0 | 4.82 Comm | 0.51853 | 0.51853 | 0.51853 | 0.0 | 1.66 Output | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.00 Modify | 0.0020192 | 0.0020192 | 0.0020192 | 0.0 | 0.01 Other | | 1.287 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 Neighbor list builds = 132 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329568 -215.17693 -215.17693 -14.148925 82.794247 -48.31775 -76.92327 -215.17693 0 329600 -215.17747 -215.17747 5.3160589 25.249994 0.92647627 -10.228294 -215.17747 0 329700 -215.17751 -215.17751 0.24197391 -0.12905899 -0.22366767 1.0786484 -215.17751 0 329800 -215.17751 -215.17751 -0.18942528 -0.10010259 -0.39141198 -0.076761255 -215.17751 0 329900 -215.17751 -215.17751 -0.12827998 0.065336536 -0.042328291 -0.4078482 -215.17751 0 330000 -215.17751 -215.17751 -0.008405012 -0.0062620561 -0.0051576834 -0.013795297 -215.17751 0 330100 -215.17751 -215.17751 6.3372498e-05 3.8971507e-05 9.7722992e-05 5.3422994e-05 -215.17751 0 330200 -215.17751 -215.17751 -5.3832829e-08 -2.6401708e-07 -1.4726518e-07 2.4978378e-07 -215.17751 0 330300 -215.17751 -215.17751 1.1907381e-08 -1.9794653e-07 -8.6582002e-07 1.0994887e-06 -215.17751 0 330400 -215.17751 -215.17751 1.0131564e-09 -1.6040453e-10 1.9845574e-09 1.2153164e-09 -215.17751 0 330465 -215.17751 -215.17751 -1.8516464e-09 3.7956409e-09 -5.8209448e-10 -8.7684857e-09 -215.17751 0 Loop time of 36.8161 on 1 procs for 897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.176926331 -215.177512027 -215.177512027 Force two-norm initial, final = 0.386021 3.12048e-11 Force max component initial, final = 0.257692 2.72949e-11 Final line search alpha, max atom move = 1 2.72949e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.138 | 34.138 | 34.138 | 0.0 | 92.73 Neigh | 0.62274 | 0.62274 | 0.62274 | 0.0 | 1.69 Comm | 0.6022 | 0.6022 | 0.6022 | 0.0 | 1.64 Output | 0.020922 | 0.020922 | 0.020922 | 0.0 | 0.06 Modify | 0.0025373 | 0.0025373 | 0.0025373 | 0.0 | 0.01 Other | | 1.43 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330465 -215.20118 -215.20118 -10.200342 74.453645 -49.020889 -56.033783 -215.20118 0 330500 -215.2015 -215.2015 0.29641805 0.55421217 0.15322497 0.18181701 -215.2015 0 330600 -215.20152 -215.20152 -0.0094297934 0.017173119 -0.054498767 0.0090362672 -215.20152 0 330700 -215.20152 -215.20152 -0.066341953 -0.07986236 -0.085575561 -0.033587938 -215.20152 0 330800 -215.20152 -215.20152 -2.9666624e-05 1.6337902e-05 -0.00013297008 2.7632306e-05 -215.20152 0 330900 -215.20152 -215.20152 -6.6435126e-06 -6.3055127e-06 -1.1229881e-05 -2.3951436e-06 -215.20152 0 331000 -215.20152 -215.20152 -1.0356756e-07 -5.6917226e-08 -1.6731911e-07 -8.6466343e-08 -215.20152 0 331033 -215.20152 -215.20152 6.6043132e-09 -1.1390811e-08 5.0006518e-08 -1.8802767e-08 -215.20152 0 Loop time of 25.3556 on 1 procs for 568 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 = -215.201183998 -215.201523593 -215.201523593 Force two-norm initial, final = 0.32986 1.74958e-10 Force max component initial, final = 0.231711 1.55655e-10 Final line search alpha, max atom move = 1 1.55655e-10 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.422 | 23.422 | 23.422 | 0.0 | 92.38 Neigh | 0.56733 | 0.56733 | 0.56733 | 0.0 | 2.24 Comm | 0.46791 | 0.46791 | 0.46791 | 0.0 | 1.85 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0016396 | 0.0016396 | 0.0016396 | 0.0 | 0.01 Other | | 0.8961 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 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 : 331033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331033 -215.21241 -215.21241 -4.2831315 60.228884 -47.36643 -25.711849 -215.21241 0 331100 -215.21252 -215.21252 -0.20973317 -0.19123495 -0.2390105 -0.19895407 -215.21252 0 331200 -215.21252 -215.21252 -0.016069928 -0.10610639 0.11366264 -0.055766029 -215.21252 0 331300 -215.21252 -215.21252 -0.028276443 -0.067649728 0.13466847 -0.15184807 -215.21252 0 331400 -215.21252 -215.21252 0.020244577 0.11053291 0.083354272 -0.13315346 -215.21252 0 331500 -215.21252 -215.21252 -0.00013824745 -0.00037848863 -8.2092359e-05 4.5838634e-05 -215.21252 0 331600 -215.21252 -215.21252 -9.4518028e-06 -1.908888e-05 -1.7074818e-08 -9.2494531e-06 -215.21252 0 331700 -215.21252 -215.21252 -1.9340619e-07 -8.3323066e-07 -7.7721939e-07 1.0302315e-06 -215.21252 0 331794 -215.21252 -215.21252 -2.5110422e-08 -5.4469712e-08 -4.7723673e-08 2.6862119e-08 -215.21252 0 Loop time of 31.1329 on 1 procs for 761 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.212412244 -215.212522911 -215.212522911 Force two-norm initial, final = 0.2522 2.51745e-10 Force max component initial, final = 0.187429 1.69456e-10 Final line search alpha, max atom move = 1 1.69456e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.104 | 29.104 | 29.104 | 0.0 | 93.48 Neigh | 0.36239 | 0.36239 | 0.36239 | 0.0 | 1.16 Comm | 0.4579 | 0.4579 | 0.4579 | 0.0 | 1.47 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.038889 | 0.038889 | 0.038889 | 0.0 | 0.12 Other | | 1.169 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 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 : 331794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331794 -215.20762 -215.20762 2.2092625 39.983797 -44.13161 10.7756 -215.20762 0 331800 -215.20766 -215.20766 -0.32050851 2.1421794 -1.6021139 -1.501591 -215.20766 0 331900 -215.20766 -215.20766 0.20977087 0.046929767 0.28693636 0.29544648 -215.20766 0 332000 -215.20766 -215.20766 -0.21952648 -0.40630774 -0.050019227 -0.20225247 -215.20766 0 332100 -215.20766 -215.20766 0.0059668254 -0.052933582 0.038097323 0.032736736 -215.20766 0 332200 -215.20766 -215.20766 0.16165025 0.40693222 0.056758943 0.021259593 -215.20766 0 332300 -215.20766 -215.20766 0.00033180435 0.0012223031 0.0018105341 -0.0020374242 -215.20766 0 332400 -215.20766 -215.20766 -0.00016454174 -0.00020055973 -3.9699945e-05 -0.00025336553 -215.20766 0 332472 -215.20766 -215.20766 -3.4239513e-05 -4.6455223e-05 -3.574351e-05 -2.0519806e-05 -215.20766 0 Loop time of 27.331 on 1 procs for 678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.207619975 -215.20766475 -215.20766475 Force two-norm initial, final = 0.188616 2.77408e-07 Force max component initial, final = 0.137332 1.44539e-07 Final line search alpha, max atom move = 1 1.44539e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.64 | 25.64 | 25.64 | 0.0 | 93.81 Neigh | 0.097529 | 0.097529 | 0.097529 | 0.0 | 0.36 Comm | 0.5831 | 0.5831 | 0.5831 | 0.0 | 2.13 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.02216 | 0.02216 | 0.02216 | 0.0 | 0.08 Other | | 0.9877 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332472 -215.18545 -215.18545 9.5103942 16.540687 -39.060534 51.051029 -215.18545 0 332500 -215.18567 -215.18567 -6.49561 -10.117161 -6.7696262 -2.6000424 -215.18567 0 332600 -215.1857 -215.1857 0.021073866 -0.20559723 0.090877138 0.17794169 -215.1857 0 332700 -215.1857 -215.1857 0.051765164 -0.0060608612 0.013394499 0.14796185 -215.1857 0 332800 -215.1857 -215.1857 0.019211299 0.042425802 0.023746194 -0.0085381008 -215.1857 0 332900 -215.1857 -215.1857 2.0441015e-05 -7.2427107e-05 -9.4143443e-05 0.00022789359 -215.1857 0 333000 -215.1857 -215.1857 2.1863845e-06 1.740623e-06 -5.6719051e-06 1.0490436e-05 -215.1857 0 333100 -215.1857 -215.1857 1.2162032e-06 -1.0008094e-06 -3.3392703e-07 4.9833459e-06 -215.1857 0 333200 -215.1857 -215.1857 -1.8988453e-08 -4.2480472e-07 1.1165079e-07 2.5618857e-07 -215.1857 0 333300 -215.1857 -215.1857 3.5274994e-08 3.0880026e-07 -7.4994155e-08 -1.2798112e-07 -215.1857 0 333400 -215.1857 -215.1857 5.3592237e-10 2.531081e-08 -1.5943321e-08 -7.7597226e-09 -215.1857 0 333495 -215.1857 -215.1857 -6.6329258e-09 -4.9634663e-09 -9.3499739e-09 -5.5853371e-09 -215.1857 0 Loop time of 41.6802 on 1 procs for 1023 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.18545409 -215.185701946 -215.185701946 Force two-norm initial, final = 0.209579 3.76055e-11 Force max component initial, final = 0.158866 2.91023e-11 Final line search alpha, max atom move = 1 2.91023e-11 Iterations, force evaluations = 1023 2045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.808 | 38.808 | 38.808 | 0.0 | 93.11 Neigh | 0.52743 | 0.52743 | 0.52743 | 0.0 | 1.27 Comm | 0.75278 | 0.75278 | 0.75278 | 0.0 | 1.81 Output | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.00 Modify | 0.0028429 | 0.0028429 | 0.0028429 | 0.0 | 0.01 Other | | 1.588 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 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 : 333495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333495 -215.14655 -215.14655 16.915766 -8.2491079 -32.808302 91.804708 -215.14655 0 333500 -215.14701 -215.14701 -9.7482256 -18.368622 2.7167381 -13.592793 -215.14701 0 333600 -215.14727 -215.14727 -0.027362837 0.90628545 -1.7393291 0.75095513 -215.14727 0 333700 -215.14727 -215.14727 0.16995952 0.47310459 0.10118286 -0.064408885 -215.14727 0 333800 -215.14727 -215.14727 -0.069347841 -0.0046955394 -0.037895651 -0.16545233 -215.14727 0 333900 -215.14728 -215.14728 0.0073970623 0.012950521 0.081749335 -0.072508669 -215.14728 0 334000 -215.14728 -215.14728 0.00027559047 0.00015642488 0.00036034269 0.00031000383 -215.14728 0 334100 -215.14728 -215.14728 0.00061071992 0.0010023185 -2.6208981e-05 0.00085605023 -215.14728 0 334200 -215.14728 -215.14728 4.9488485e-09 4.0039107e-08 3.6845451e-09 -2.8877107e-08 -215.14728 0 334201 -215.14728 -215.14728 4.9488485e-09 4.0039107e-08 3.6845451e-09 -2.8877107e-08 -215.14728 0 Loop time of 29.2006 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 = -215.146551187 -215.147275196 -215.147275196 Force two-norm initial, final = 0.310718 4.23251e-09 Force max component initial, final = 0.285705 8.99721e-10 Final line search alpha, max atom move = 0.5 4.49861e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.911 | 26.911 | 26.911 | 0.0 | 92.16 Neigh | 0.64697 | 0.64697 | 0.64697 | 0.0 | 2.22 Comm | 0.45618 | 0.45618 | 0.45618 | 0.0 | 1.56 Output | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.00 Modify | 0.0018609 | 0.0018609 | 0.0018609 | 0.0 | 0.01 Other | | 1.184 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74930 ave 74930 max 74930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74930 Ave neighs/atom = 645.948 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 : 334201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334201 -215.09342 -215.09342 23.067323 -31.316188 -25.963946 126.4821 -215.09342 0 334300 -215.09473 -215.09473 -0.74929206 -2.2149802 -0.74268689 0.70979089 -215.09473 0 334400 -215.09476 -215.09476 0.27486448 0.57119705 0.085106856 0.16828955 -215.09476 0 334500 -215.09476 -215.09476 -0.03562276 0.18649813 -0.39178813 0.098421723 -215.09476 0 334600 -215.09476 -215.09476 0.086301536 0.047870623 0.08208031 0.12895368 -215.09476 0 334700 -215.09476 -215.09476 0.0055877328 -0.00024377239 0.0063749019 0.010632069 -215.09476 0 334705 -215.09476 -215.09476 -0.0023851723 -0.0055124928 0.00047733604 -0.0021203601 -215.09476 0 Loop time of 21.4284 on 1 procs for 504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.093420824 -215.094763637 -215.094763637 Force two-norm initial, final = 0.422209 3.18807e-05 Force max component initial, final = 0.393666 1.71625e-05 Final line search alpha, max atom move = 1 1.71625e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.972 | 18.972 | 18.972 | 0.0 | 88.54 Neigh | 0.95334 | 0.95334 | 0.95334 | 0.0 | 4.45 Comm | 0.52371 | 0.52371 | 0.52371 | 0.0 | 2.44 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.0014455 | 0.0014455 | 0.0014455 | 0.0 | 0.01 Other | | 0.9777 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334705 -215.02988 -215.02988 28.293292 -50.666067 -19.280483 154.82643 -215.02988 0 334800 -215.0318 -215.0318 -1.4206245 -2.2747198 -6.437535 4.4503813 -215.0318 0 334900 -215.03182 -215.03182 0.1637929 0.28785201 0.42860182 -0.22507514 -215.03182 0 335000 -215.03182 -215.03182 0.0036450013 -0.12492215 -0.071068383 0.20692554 -215.03182 0 335100 -215.03182 -215.03182 -0.0031889849 0.0085458184 -0.011513298 -0.0065994751 -215.03182 0 335200 -215.03182 -215.03182 0.054356688 0.056663088 0.033590017 0.07281696 -215.03182 0 335300 -215.03182 -215.03182 -0.010820407 0.0028197867 0.01386003 -0.049141039 -215.03182 0 335400 -215.03182 -215.03182 -0.0097570147 -0.020273599 -0.0022456031 -0.0067518425 -215.03182 0 335500 -215.03182 -215.03182 0.0011130203 0.011233952 -0.01160408 0.003709189 -215.03182 0 335600 -215.03182 -215.03182 2.6219303e-06 -7.7308145e-06 3.1176207e-05 -1.5579602e-05 -215.03182 0 335700 -215.03182 -215.03182 -2.7508925e-07 3.4403443e-07 9.9206606e-07 -2.1613682e-06 -215.03182 0 335703 -215.03182 -215.03182 -4.444307e-08 1.0100435e-06 -5.4787554e-07 -5.9549717e-07 -215.03182 0 Loop time of 40.9632 on 1 procs for 998 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.029881004 -215.031824238 -215.031824238 Force two-norm initial, final = 0.520929 8.56562e-09 Force max component initial, final = 0.481957 3.14548e-09 Final line search alpha, max atom move = 1 3.14548e-09 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.913 | 37.913 | 37.913 | 0.0 | 92.55 Neigh | 0.72762 | 0.72762 | 0.72762 | 0.0 | 1.78 Comm | 0.63061 | 0.63061 | 0.63061 | 0.0 | 1.54 Output | 0.020973 | 0.020973 | 0.020973 | 0.0 | 0.05 Modify | 0.0026524 | 0.0026524 | 0.0026524 | 0.0 | 0.01 Other | | 1.668 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74930 ave 74930 max 74930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74930 Ave neighs/atom = 645.948 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335703 -214.96035 -214.96035 30.792804 -65.756892 -13.698792 171.8341 -214.96035 0 335800 -214.96264 -214.96264 -0.53396345 -0.18571386 -3.3496078 1.9334313 -214.96264 0 335900 -214.96267 -214.96267 0.05956498 0.37241472 0.61644386 -0.81016364 -214.96267 0 336000 -214.96268 -214.96268 0.27345459 -0.25163235 -0.042564947 1.1145611 -214.96268 0 336100 -214.96269 -214.96269 -0.091289812 0.45386653 -0.13504213 -0.59269383 -214.96269 0 336200 -214.96269 -214.96269 -0.00031392567 -0.00039702102 0.00065557998 -0.001200336 -214.96269 0 336300 -214.96269 -214.96269 -0.0025177196 -0.0043913881 0.00089944097 -0.0040612115 -214.96269 0 336400 -214.96269 -214.96269 -3.4060142e-06 -1.716738e-05 -7.0492648e-06 1.3998602e-05 -214.96269 0 336452 -214.96269 -214.96269 2.9368757e-08 4.1862402e-08 7.3295501e-08 -2.7051633e-08 -214.96269 0 Loop time of 31.9095 on 1 procs for 749 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -214.960353904 -214.962690242 -214.962690242 Force two-norm initial, final = 0.585607 8.43629e-09 Force max component initial, final = 0.535003 2.3466e-09 Final line search alpha, max atom move = 0.5 1.1733e-09 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.739 | 28.739 | 28.739 | 0.0 | 90.06 Neigh | 1.5081 | 1.5081 | 1.5081 | 0.0 | 4.73 Comm | 0.58997 | 0.58997 | 0.58997 | 0.0 | 1.85 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.0020492 | 0.0020492 | 0.0020492 | 0.0 | 0.01 Other | | 1.07 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 132 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336452 -214.8891 -214.8891 32.36101 -74.255688 -8.6563846 179.9951 -214.8891 0 336500 -214.89145 -214.89145 -0.41157504 -11.332872 12.260666 -2.1625191 -214.89145 0 336600 -214.89156 -214.89156 -0.57215873 0.022350372 1.0554326 -2.7942591 -214.89156 0 336700 -214.89157 -214.89157 -0.29284804 -0.16677775 -0.27881927 -0.4329471 -214.89157 0 336800 -214.89157 -214.89157 -0.30427248 -0.27371779 -0.088367206 -0.55073245 -214.89157 0 336900 -214.89157 -214.89157 -0.014862928 -0.10770343 0.065309898 -0.0021952574 -214.89157 0 337000 -214.89157 -214.89157 -0.0011565596 -0.001515231 -0.001036012 -0.00091843571 -214.89157 0 337100 -214.89157 -214.89157 0.00018693814 -0.00014093413 6.9674736e-05 0.00063207381 -214.89157 0 337200 -214.89157 -214.89157 1.0147001e-05 1.0518404e-05 9.7959418e-06 1.0126657e-05 -214.89157 0 337222 -214.89157 -214.89157 -3.0064557e-07 -5.5969005e-07 -4.5498012e-07 1.1273345e-07 -214.89157 0 Loop time of 32.0678 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.88909837 -214.891574821 -214.891574821 Force two-norm initial, final = 0.618287 2.32661e-08 Force max component initial, final = 0.560531 5.11647e-09 Final line search alpha, max atom move = 1 5.11647e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.563 | 29.563 | 29.563 | 0.0 | 92.19 Neigh | 1.0204 | 1.0204 | 1.0204 | 0.0 | 3.18 Comm | 0.30366 | 0.30366 | 0.30366 | 0.0 | 0.95 Output | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.00 Modify | 0.022469 | 0.022469 | 0.022469 | 0.0 | 0.07 Other | | 1.158 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75046 ave 75046 max 75046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75046 Ave neighs/atom = 646.948 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337222 -214.81994 -214.81994 31.643542 -77.119146 -4.9903706 177.04014 -214.81994 0 337300 -214.8222 -214.8222 1.0408868 5.1773842 -0.87914077 -1.175583 -214.8222 0 337400 -214.82228 -214.82228 0.22577076 -0.0075255695 0.35831355 0.32652431 -214.82228 0 337500 -214.82228 -214.82228 0.15200366 0.08681836 0.33714222 0.032050397 -214.82228 0 337600 -214.82228 -214.82228 -0.050968366 -0.015247757 0.039225582 -0.17688292 -214.82228 0 337700 -214.82228 -214.82228 -0.014778701 0.091770665 -0.028811041 -0.10729573 -214.82228 0 337761 -214.82228 -214.82228 0.010215477 0.00079225573 0.032397905 -0.0025437295 -214.82228 0 Loop time of 22.9009 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 = -214.819936859 -214.822279216 -214.822279216 Force two-norm initial, final = 0.612644 0.000109431 Force max component initial, final = 0.551455 0.00010093 Final line search alpha, max atom move = 1 0.00010093 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.665 | 20.665 | 20.665 | 0.0 | 90.24 Neigh | 1.0906 | 1.0906 | 1.0906 | 0.0 | 4.76 Comm | 0.37771 | 0.37771 | 0.37771 | 0.0 | 1.65 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0014794 | 0.0014794 | 0.0014794 | 0.0 | 0.01 Other | | 0.7654 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 95 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337761 -214.75596 -214.75596 29.262335 -75.54576 -2.4659442 165.79871 -214.75596 0 337800 -214.75787 -214.75787 -0.36199045 -11.318405 -1.553241 11.785675 -214.75787 0 337900 -214.75797 -214.75797 0.64283183 -1.4168676 1.2436382 2.1017249 -214.75797 0 338000 -214.75797 -214.75797 -0.16815553 -0.29983449 -0.19134564 -0.013286463 -214.75797 0 338100 -214.75798 -214.75798 -0.0054770974 -0.004312631 -0.0041755211 -0.0079431402 -214.75798 0 338200 -214.75798 -214.75798 -0.00028029588 -0.00037891308 -0.00063354248 0.00017156791 -214.75798 0 338300 -214.75798 -214.75798 3.9834662e-07 7.1498996e-07 6.3653842e-07 -1.5648851e-07 -214.75798 0 338400 -214.75798 -214.75798 7.4786958e-09 8.7334078e-09 2.3594997e-09 1.134318e-08 -214.75798 0 338500 -214.75798 -214.75798 -3.8984051e-12 -2.8518917e-09 -1.0459305e-09 3.886127e-09 -214.75798 0 338553 -214.75798 -214.75798 8.4029075e-11 9.435364e-10 1.0502828e-09 -1.741732e-09 -214.75798 0 Loop time of 32.864 on 1 procs for 792 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.755964979 -214.757975018 -214.757975018 Force two-norm initial, final = 0.577722 9.57438e-12 Force max component initial, final = 0.516558 5.42554e-12 Final line search alpha, max atom move = 1 5.42554e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.271 | 30.271 | 30.271 | 0.0 | 92.11 Neigh | 0.80024 | 0.80024 | 0.80024 | 0.0 | 2.43 Comm | 0.61906 | 0.61906 | 0.61906 | 0.0 | 1.88 Output | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.00 Modify | 0.0021446 | 0.0021446 | 0.0021446 | 0.0 | 0.01 Other | | 1.171 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338553 -214.69965 -214.69965 26.369418 -68.239304 -0.59537058 147.94293 -214.69965 0 338600 -214.70116 -214.70116 -5.23288 -6.9658988 -5.0184363 -3.7143048 -214.70116 0 338700 -214.70122 -214.70122 -0.031927059 0.82265607 -0.53202058 -0.38641667 -214.70122 0 338800 -214.70122 -214.70122 -0.20749902 0.00097660923 -0.28148965 -0.34198402 -214.70122 0 338900 -214.70122 -214.70122 -0.21504604 -0.38687819 -0.34937468 0.091114765 -214.70122 0 339000 -214.70122 -214.70122 -0.00011231173 0.00026474115 -0.0006513307 4.965436e-05 -214.70122 0 339100 -214.70122 -214.70122 -1.6292827e-05 -0.00014942061 -0.00012004792 0.00022059005 -214.70122 0 339200 -214.70122 -214.70122 -1.7273802e-06 -8.6616075e-07 8.7469951e-06 -1.3062975e-05 -214.70122 0 339270 -214.70122 -214.70122 -1.8214151e-09 -6.7656097e-07 -6.768936e-07 1.3479903e-06 -214.70122 0 Loop time of 29.6863 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.699653169 -214.701218239 -214.701218239 Force two-norm initial, final = 0.516454 5.67351e-09 Force max component initial, final = 0.461027 4.20007e-09 Final line search alpha, max atom move = 1 4.20007e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.462 | 27.462 | 27.462 | 0.0 | 92.51 Neigh | 0.72532 | 0.72532 | 0.72532 | 0.0 | 2.44 Comm | 0.3987 | 0.3987 | 0.3987 | 0.0 | 1.34 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.002007 | 0.002007 | 0.002007 | 0.0 | 0.01 Other | | 1.098 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 Neighbor list builds = 69 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 : 339270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339270 -214.65285 -214.65285 21.738859 -58.699001 0.25863535 123.65694 -214.65285 0 339300 -214.65385 -214.65385 0.097757755 -0.19026821 0.31647604 0.16706543 -214.65385 0 339400 -214.65393 -214.65393 -0.52795879 -0.81422772 -0.44720705 -0.3224416 -214.65393 0 339500 -214.65394 -214.65394 -0.076460639 -0.25669692 0.035939629 -0.0086246247 -214.65394 0 339600 -214.65394 -214.65394 -0.14978731 -0.20245335 -0.19561776 -0.051290804 -214.65394 0 339700 -214.65394 -214.65394 0.22217045 0.25543101 0.34258531 0.068495018 -214.65394 0 339800 -214.65394 -214.65394 0.00055466787 0.00099593267 0.0017209163 -0.0010528453 -214.65394 0 339900 -214.65394 -214.65394 0.0024461276 0.0013073583 0.0025764845 0.0034545399 -214.65394 0 340000 -214.65394 -214.65394 -1.0556603e-05 -9.777783e-05 7.5035456e-05 -8.9274337e-06 -214.65394 0 340100 -214.65394 -214.65394 -4.663461e-08 -1.2093899e-07 3.1908488e-08 -5.0873331e-08 -214.65394 0 340200 -214.65394 -214.65394 -2.7674963e-08 -2.3860948e-08 -1.2275337e-08 -4.6888603e-08 -214.65394 0 340300 -214.65394 -214.65394 -2.5010822e-09 -9.6356643e-10 2.3477946e-10 -6.7744596e-09 -214.65394 0 340400 -214.65394 -214.65394 -4.5643193e-11 -4.5411125e-10 4.5043644e-10 -1.3325477e-10 -214.65394 0 340419 -214.65394 -214.65394 -4.6026706e-10 2.2774936e-10 -1.2571957e-09 -3.513548e-10 -214.65394 0 Loop time of 46.8908 on 1 procs for 1149 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.652854879 -214.653938015 -214.653938015 Force two-norm initial, final = 0.433853 4.393e-12 Force max component initial, final = 0.385423 3.9189e-12 Final line search alpha, max atom move = 1 3.9189e-12 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.4 | 43.4 | 43.4 | 0.0 | 92.56 Neigh | 0.81242 | 0.81242 | 0.81242 | 0.0 | 1.73 Comm | 0.79901 | 0.79901 | 0.79901 | 0.0 | 1.70 Output | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.00 Modify | 0.0234 | 0.0234 | 0.0234 | 0.0 | 0.05 Other | | 1.855 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340419 -214.61689 -214.61689 16.661541 -46.353397 0.62596857 95.712053 -214.61689 0 340500 -214.61753 -214.61753 1.1118369 0.31933792 1.6360602 1.3801126 -214.61753 0 340600 -214.61754 -214.61754 -0.84287973 -0.77821941 -0.9811672 -0.76925256 -214.61754 0 340700 -214.61754 -214.61754 0.017843547 0.0020417855 0.008631512 0.042857343 -214.61754 0 340800 -214.61754 -214.61754 0.028813855 0.040333502 0.0082633983 0.037844665 -214.61754 0 340845 -214.61754 -214.61754 0.0065420583 0.005116807 0.0025515745 0.011957793 -214.61754 0 Loop time of 17.4826 on 1 procs for 426 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.616893298 -214.617536375 -214.617536375 Force two-norm initial, final = 0.337018 4.56254e-05 Force max component initial, final = 0.298372 3.7274e-05 Final line search alpha, max atom move = 1 3.7274e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.104 | 16.104 | 16.104 | 0.0 | 92.11 Neigh | 0.35347 | 0.35347 | 0.35347 | 0.0 | 2.02 Comm | 0.29947 | 0.29947 | 0.29947 | 0.0 | 1.71 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.01 Other | | 0.7243 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74766 ave 74766 max 74766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74766 Ave neighs/atom = 644.534 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 : 340845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340845 -214.59268 -214.59268 11.419808 -31.248834 0.73808034 64.770177 -214.59268 0 340900 -214.59296 -214.59296 0.5764116 -0.85059958 2.2833221 0.29651229 -214.59296 0 341000 -214.59297 -214.59297 0.30109156 -0.094965652 -0.035545158 1.0337855 -214.59297 0 341100 -214.59297 -214.59297 0.0013250758 0.020863429 -0.010901637 -0.0059865647 -214.59297 0 341200 -214.59297 -214.59297 0.0012156652 0.0013782893 0.0014234061 0.00084530015 -214.59297 0 341300 -214.59297 -214.59297 1.2837221e-07 6.2798486e-06 -4.6724324e-06 -1.2222995e-06 -214.59297 0 341374 -214.59297 -214.59297 7.6020331e-10 -2.6959627e-08 4.5868473e-08 -1.6628236e-08 -214.59297 0 Loop time of 21.7484 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.592675477 -214.592970791 -214.592970791 Force two-norm initial, final = 0.227939 3.90205e-10 Force max component initial, final = 0.201941 1.43016e-10 Final line search alpha, max atom move = 1 1.43016e-10 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.096 | 20.096 | 20.096 | 0.0 | 92.40 Neigh | 0.50773 | 0.50773 | 0.50773 | 0.0 | 2.33 Comm | 0.32417 | 0.32417 | 0.32417 | 0.0 | 1.49 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.021739 | 0.021739 | 0.021739 | 0.0 | 0.10 Other | | 0.7985 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 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 : 341374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341374 -214.58077 -214.58077 5.5573441 -15.731419 0.68636683 31.717084 -214.58077 0 341400 -214.58084 -214.58084 -0.77121197 -0.23418625 0.12093612 -2.2003858 -214.58084 0 341500 -214.58084 -214.58084 0.0052908188 0.025473405 0.016034891 -0.02563584 -214.58084 0 341600 -214.58084 -214.58084 -0.029688824 0.1570901 -0.020023037 -0.22613354 -214.58084 0 341700 -214.58084 -214.58084 -0.014197255 -0.02567116 -0.035341153 0.018420547 -214.58084 0 341754 -214.58084 -214.58084 -0.0001337621 -7.2394226e-05 -0.00029640292 -3.2489168e-05 -214.58084 0 Loop time of 15.4025 on 1 procs for 380 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.580768711 -214.580844871 -214.580844871 Force two-norm initial, final = 0.112347 5.36098e-06 Force max component initial, final = 0.0988967 1.3362e-06 Final line search alpha, max atom move = 1 1.3362e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.251 | 14.251 | 14.251 | 0.0 | 92.52 Neigh | 0.16695 | 0.16695 | 0.16695 | 0.0 | 1.08 Comm | 0.30066 | 0.30066 | 0.30066 | 0.0 | 1.95 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.01 Other | | 0.6828 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74718 ave 74718 max 74718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74718 Ave neighs/atom = 644.121 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 : 341754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341754 -214.58143 -214.58143 0.22009422 1.0602342 0.5206079 -0.9205594 -214.58143 0 341800 -214.58144 -214.58144 0.035921601 -0.036351809 0.13827167 0.0058449419 -214.58144 0 341900 -214.58144 -214.58144 0.011448021 -0.032290127 0.054094819 0.01253937 -214.58144 0 342000 -214.58144 -214.58144 -0.0056607011 0.00078377429 -0.0082368446 -0.0095290331 -214.58144 0 342100 -214.58144 -214.58144 1.7612606e-05 0.00023089041 -0.00015853754 -1.9515052e-05 -214.58144 0 342200 -214.58144 -214.58144 -1.0507789e-06 -1.199567e-06 -8.1500218e-07 -1.1377675e-06 -214.58144 0 342221 -214.58144 -214.58144 3.8609294e-09 2.4901249e-07 -1.8635258e-07 -5.1077126e-08 -214.58144 0 Loop time of 18.7549 on 1 procs for 467 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.581432078 -214.581438019 -214.581438019 Force two-norm initial, final = 0.00755193 1.01808e-09 Force max component initial, final = 0.00330605 7.76476e-10 Final line search alpha, max atom move = 1 7.76476e-10 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.665 | 17.665 | 17.665 | 0.0 | 94.19 Neigh | 0.093289 | 0.093289 | 0.093289 | 0.0 | 0.50 Comm | 0.31692 | 0.31692 | 0.31692 | 0.0 | 1.69 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.0012777 | 0.0012777 | 0.0012777 | 0.0 | 0.01 Other | | 0.678 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74686 ave 74686 max 74686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74686 Ave neighs/atom = 643.845 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 : 342221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342221 -214.59466 -214.59466 -6.0166042 16.580842 -0.40745114 -34.223204 -214.59466 0 342300 -214.59475 -214.59475 0.39320126 0.13633587 0.59903344 0.44423449 -214.59475 0 342400 -214.59475 -214.59475 -0.079793303 -0.060373083 -0.23383769 0.054830862 -214.59475 0 342500 -214.59475 -214.59475 0.0017531055 0.0053477362 0.0038376568 -0.0039260765 -214.59475 0 342600 -214.59475 -214.59475 -1.1620231e-05 9.3877991e-05 0.00067350908 -0.00080224777 -214.59475 0 342700 -214.59475 -214.59475 -9.0875919e-09 2.2608539e-07 1.1361295e-06 -1.3894776e-06 -214.59475 0 342706 -214.59475 -214.59475 -3.5331815e-06 -3.8473166e-06 -3.5333509e-06 -3.2188771e-06 -214.59475 0 Loop time of 19.6193 on 1 procs for 485 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.594664157 -214.5947536 -214.5947536 Force two-norm initial, final = 0.120676 1.93842e-08 Force max component initial, final = 0.106716 1.19956e-08 Final line search alpha, max atom move = 1 1.19956e-08 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.374 | 18.374 | 18.374 | 0.0 | 93.65 Neigh | 0.21515 | 0.21515 | 0.21515 | 0.0 | 1.10 Comm | 0.21022 | 0.21022 | 0.21022 | 0.0 | 1.07 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0013347 | 0.0013347 | 0.0013347 | 0.0 | 0.01 Other | | 0.818 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 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 : 342706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342706 -214.62015 -214.62015 -11.442873 31.897274 -0.58598096 -65.639911 -214.62015 0 342800 -214.62046 -214.62046 -0.52484987 0.36546163 -1.6466163 -0.29339496 -214.62046 0 342900 -214.62046 -214.62046 0.0006495585 0.017581931 -0.031100854 0.015467599 -214.62046 0 343000 -214.62046 -214.62046 0.0040260091 -0.016016849 0.018744697 0.0093501796 -214.62046 0 343100 -214.62046 -214.62046 0.01025626 0.0074591731 0.035133148 -0.011823539 -214.62046 0 343200 -214.62046 -214.62046 -5.4920429e-05 -0.0031755231 0.0012113954 0.0017993664 -214.62046 0 343300 -214.62046 -214.62046 7.1452009e-05 1.280388e-05 0.00019593614 5.61601e-06 -214.62046 0 343302 -214.62046 -214.62046 -5.0553259e-07 1.2287379e-06 3.8018989e-08 -2.7833547e-06 -214.62046 0 Loop time of 24.3412 on 1 procs for 596 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.620149332 -214.620464937 -214.620464937 Force two-norm initial, final = 0.231371 5.78893e-08 Force max component initial, final = 0.20467 1.24127e-08 Final line search alpha, max atom move = 1 1.24127e-08 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.438 | 22.438 | 22.438 | 0.0 | 92.18 Neigh | 0.4833 | 0.4833 | 0.4833 | 0.0 | 1.99 Comm | 0.3106 | 0.3106 | 0.3106 | 0.0 | 1.28 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.0016809 | 0.0016809 | 0.0016809 | 0.0 | 0.01 Other | | 1.107 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 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 : 343302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343302 -214.65728 -214.65728 -16.916533 45.516316 -0.68199412 -95.583919 -214.65728 0 343400 -214.65794 -214.65794 0.51344237 -0.6511601 1.4279594 0.76352782 -214.65794 0 343500 -214.65795 -214.65795 0.23956563 -0.072991526 0.10863096 0.68305744 -214.65795 0 343600 -214.65795 -214.65795 0.01787526 0.01057147 0.046503002 -0.0034486929 -214.65795 0 343700 -214.65795 -214.65795 -0.0014266726 -0.020999819 -0.024873086 0.041592888 -214.65795 0 343800 -214.65795 -214.65795 -2.9096556e-05 2.1753587e-05 0.00088156327 -0.00099060653 -214.65795 0 343865 -214.65795 -214.65795 4.6563977e-08 3.0318033e-07 -1.0758782e-07 -5.5900576e-08 -214.65795 0 Loop time of 23.3328 on 1 procs for 563 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.657281042 -214.65794731 -214.65794731 Force two-norm initial, final = 0.335534 1.04785e-08 Force max component initial, final = 0.29801 1.97778e-09 Final line search alpha, max atom move = 1 1.97778e-09 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.037 | 21.037 | 21.037 | 0.0 | 90.16 Neigh | 0.79103 | 0.79103 | 0.79103 | 0.0 | 3.39 Comm | 0.44524 | 0.44524 | 0.44524 | 0.0 | 1.91 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0015213 | 0.0015213 | 0.0015213 | 0.0 | 0.01 Other | | 1.057 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343865 -214.70511 -214.70511 -21.37953 57.10875 -0.057599487 -121.18974 -214.70511 0 343900 -214.70606 -214.70606 0.34137853 -1.303385 5.0257038 -2.6981832 -214.70606 0 344000 -214.70619 -214.70619 0.3226741 1.6661106 -0.19054539 -0.50754288 -214.70619 0 344100 -214.7062 -214.7062 0.16416981 0.18047097 0.14772962 0.16430884 -214.7062 0 344200 -214.7062 -214.7062 0.099149267 0.076657623 0.28506741 -0.064277232 -214.7062 0 344300 -214.7062 -214.7062 -9.0420998e-05 -0.0034760655 -0.0012850889 0.0044898914 -214.7062 0 344400 -214.7062 -214.7062 -0.00016576772 -0.0016400632 -2.4344171e-05 0.0011671042 -214.7062 0 344500 -214.7062 -214.7062 -4.7321817e-07 -2.0603012e-06 5.7680285e-07 6.3843897e-08 -214.7062 0 344587 -214.7062 -214.7062 -1.0602491e-07 -8.0808904e-06 7.7662641e-06 -3.4484618e-09 -214.7062 0 Loop time of 29.9451 on 1 procs for 722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.705106558 -214.706199109 -214.706199109 Force two-norm initial, final = 0.424647 3.52102e-08 Force max component initial, final = 0.377791 2.51819e-08 Final line search alpha, max atom move = 1 2.51819e-08 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.228 | 27.228 | 27.228 | 0.0 | 90.93 Neigh | 0.99303 | 0.99303 | 0.99303 | 0.0 | 3.32 Comm | 0.47323 | 0.47323 | 0.47323 | 0.0 | 1.58 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.00 Modify | 0.022403 | 0.022403 | 0.022403 | 0.0 | 0.07 Other | | 1.228 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344587 -214.76223 -214.76223 -25.555476 65.823135 0.92888607 -143.41845 -214.76223 0 344600 -214.76346 -214.76346 9.6306199 14.235682 9.8400899 4.8160873 -214.76346 0 344700 -214.76376 -214.76376 -0.58994649 -1.0924342 0.94866551 -1.6260708 -214.76376 0 344800 -214.76379 -214.76379 0.11802804 0.29303227 0.255075 -0.19402314 -214.76379 0 344900 -214.76379 -214.76379 0.29931344 0.24558006 0.46619616 0.18616411 -214.76379 0 345000 -214.76379 -214.76379 0.13806367 0.15694085 -0.049783401 0.30703356 -214.76379 0 345100 -214.76379 -214.76379 -0.00011577615 0.0041054414 -0.0025098489 -0.0019429209 -214.76379 0 345200 -214.76379 -214.76379 -0.00085865958 -0.00063919206 -0.00080792746 -0.0011288592 -214.76379 0 345287 -214.76379 -214.76379 0.0001417132 0.00011198727 0.00026904969 4.410264e-05 -214.76379 0 Loop time of 29.2096 on 1 procs for 700 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.76223488 -214.763787204 -214.763787204 Force two-norm initial, final = 0.500193 9.21326e-07 Force max component initial, final = 0.447009 8.38477e-07 Final line search alpha, max atom move = 1 8.38477e-07 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.698 | 26.698 | 26.698 | 0.0 | 91.40 Neigh | 1.0224 | 1.0224 | 1.0224 | 0.0 | 3.50 Comm | 0.55672 | 0.55672 | 0.55672 | 0.0 | 1.91 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.022243 | 0.022243 | 0.022243 | 0.0 | 0.08 Other | | 0.9098 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345287 -214.82675 -214.82675 -28.319783 71.455667 2.5154589 -158.93047 -214.82675 0 345300 -214.8283 -214.8283 5.2914054 11.31317 8.4445536 -3.8835073 -214.8283 0 345400 -214.82871 -214.82871 1.924235 2.5148782 7.3744515 -4.1166249 -214.82871 0 345500 -214.82872 -214.82872 -0.078891783 -0.41901183 -0.37856075 0.56089723 -214.82872 0 345600 -214.82872 -214.82872 -0.20464218 -0.68138049 0.1075376 -0.040083654 -214.82872 0 345700 -214.82872 -214.82872 -0.0018615129 0.0018135892 0.00031772129 -0.0077158492 -214.82872 0 345735 -214.82872 -214.82872 0.016946096 0.0052970132 0.027508488 0.018032787 -214.82872 0 Loop time of 18.7362 on 1 procs for 448 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.826754136 -214.828717972 -214.828717972 Force two-norm initial, final = 0.552529 0.000109366 Force max component initial, final = 0.495257 8.57101e-05 Final line search alpha, max atom move = 1 8.57101e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.885 | 16.885 | 16.885 | 0.0 | 90.12 Neigh | 0.67273 | 0.67273 | 0.67273 | 0.0 | 3.59 Comm | 0.40008 | 0.40008 | 0.40008 | 0.0 | 2.14 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0012145 | 0.0012145 | 0.0012145 | 0.0 | 0.01 Other | | 0.777 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74954 ave 74954 max 74954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74954 Ave neighs/atom = 646.155 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345735 -214.89611 -214.89611 -29.978697 73.105042 5.1000611 -168.14119 -214.89611 0 345800 -214.89825 -214.89825 -4.8965372 -1.25615 -2.1338727 -11.299589 -214.89825 0 345900 -214.89836 -214.89836 -1.6705711 -1.5537583 -3.1266755 -0.33127965 -214.89836 0 346000 -214.89837 -214.89837 0.71450114 1.0440776 -0.23471463 1.3341405 -214.89837 0 346100 -214.89837 -214.89837 0.0029413265 -0.0010920755 0.011245236 -0.0013291806 -214.89837 0 346200 -214.89837 -214.89837 0.0021741591 0.024444153 0.02039782 -0.038319496 -214.89837 0 346300 -214.89837 -214.89837 0.00036034386 0.0035112731 0.0004436657 -0.0028739072 -214.89837 0 346373 -214.89837 -214.89837 0.00019324792 -0.0024937852 0.0012555616 0.0018179673 -214.89837 0 Loop time of 27.4242 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.896112555 -214.898371888 -214.898371888 Force two-norm initial, final = 0.581652 1.03964e-05 Force max component initial, final = 0.523844 7.76538e-06 Final line search alpha, max atom move = 1 7.76538e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.157 | 24.157 | 24.157 | 0.0 | 88.09 Neigh | 1.5176 | 1.5176 | 1.5176 | 0.0 | 5.53 Comm | 0.75362 | 0.75362 | 0.75362 | 0.0 | 2.75 Output | 0.020625 | 0.020625 | 0.020625 | 0.0 | 0.08 Modify | 0.0016983 | 0.0016983 | 0.0016983 | 0.0 | 0.01 Other | | 0.9737 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75054 ave 75054 max 75054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75054 Ave neighs/atom = 647.017 Neighbor list builds = 144 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346373 -214.96714 -214.96714 -30.431804 69.556835 8.9511466 -169.80339 -214.96714 0 346400 -214.96926 -214.96926 6.9480474 6.0685102 4.9884912 9.7871407 -214.96926 0 346500 -214.96949 -214.96949 2.3023319 5.6226082 4.6013659 -3.3169784 -214.96949 0 346600 -214.9695 -214.9695 0.15847232 -0.023754296 0.24952498 0.24964626 -214.9695 0 346700 -214.9695 -214.9695 0.015549132 -0.05651271 0.31076719 -0.20760709 -214.9695 0 346800 -214.9695 -214.9695 -0.049096053 -0.064970367 -0.052225966 -0.030091826 -214.9695 0 346900 -214.9695 -214.9695 -0.00093181059 -0.000336159 -0.00050536059 -0.0019539122 -214.9695 0 347000 -214.9695 -214.9695 -1.1611278e-06 -2.8322398e-06 -4.858766e-06 4.2076223e-06 -214.9695 0 347100 -214.9695 -214.9695 -1.7227662e-07 3.0932379e-07 -9.7333035e-07 1.4717671e-07 -214.9695 0 347200 -214.9695 -214.9695 -1.9179374e-10 -1.1475339e-10 -4.3661787e-10 -2.4009946e-11 -214.9695 0 347300 -214.9695 -214.9695 6.4867435e-10 -1.3039176e-09 6.7105278e-10 2.5788878e-09 -214.9695 0 347323 -214.9695 -214.9695 -3.2602282e-10 -1.1615032e-09 -1.7030923e-10 3.5374399e-10 -214.9695 0 Loop time of 40.2793 on 1 procs for 950 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 = -214.967137932 -214.969500125 -214.969500125 Force two-norm initial, final = 0.582762 5.07567e-12 Force max component initial, final = 0.528901 3.61595e-12 Final line search alpha, max atom move = 1 3.61595e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.491 | 36.491 | 36.491 | 0.0 | 90.60 Neigh | 1.4512 | 1.4512 | 1.4512 | 0.0 | 3.60 Comm | 0.6124 | 0.6124 | 0.6124 | 0.0 | 1.52 Output | 0.02098 | 0.02098 | 0.02098 | 0.0 | 0.05 Modify | 0.0026963 | 0.0026963 | 0.0026963 | 0.0 | 0.01 Other | | 1.701 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 128 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347323 -215.03604 -215.03604 -28.867384 61.286613 13.699869 -161.58863 -215.03604 0 347400 -215.03819 -215.03819 16.137477 26.599706 3.0705068 18.742218 -215.03819 0 347500 -215.03825 -215.03825 0.13111934 0.13734988 0.15511916 0.10088897 -215.03825 0 347600 -215.03825 -215.03825 0.030920287 0.020779892 -0.0009989401 0.07297991 -215.03825 0 347700 -215.03825 -215.03825 -0.00063691728 -0.0023343373 -0.0048446568 0.0052682423 -215.03825 0 347800 -215.03825 -215.03825 -0.0004543955 -0.0022899238 0.00038069472 0.00054604262 -215.03825 0 347900 -215.03825 -215.03825 -0.00023529701 -5.1046718e-05 -0.00042264064 -0.00023220366 -215.03825 0 348000 -215.03825 -215.03825 -7.9931592e-07 1.1308758e-06 4.3297444e-06 -7.8585679e-06 -215.03825 0 348100 -215.03825 -215.03825 1.2184992e-06 1.23794e-06 1.2418889e-06 1.1756688e-06 -215.03825 0 348133 -215.03825 -215.03825 1.7861861e-09 -2.800682e-09 -1.2731179e-09 9.4323584e-09 -215.03825 0 Loop time of 35.6468 on 1 procs for 810 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 = -215.036042986 -215.038247894 -215.038247894 Force two-norm initial, final = 0.55021 3.87822e-11 Force max component initial, final = 0.503199 2.93799e-11 Final line search alpha, max atom move = 1 2.93799e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.823 | 32.823 | 32.823 | 0.0 | 92.08 Neigh | 0.84874 | 0.84874 | 0.84874 | 0.0 | 2.38 Comm | 0.51092 | 0.51092 | 0.51092 | 0.0 | 1.43 Output | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.00 Modify | 0.022825 | 0.022825 | 0.022825 | 0.0 | 0.06 Other | | 1.441 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 79 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 : 348133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348133 -215.09856 -215.09856 -26.583285 46.831174 18.835677 -145.41671 -215.09856 0 348200 -215.10023 -215.10023 3.6475014 -3.4995607 9.7646439 4.677421 -215.10023 0 348300 -215.10036 -215.10036 -1.2343347 -1.1000234 -1.979641 -0.62333972 -215.10036 0 348400 -215.10037 -215.10037 -0.24664657 -0.45553391 -0.10193702 -0.18246879 -215.10037 0 348500 -215.10038 -215.10038 0.58855026 -0.48887846 1.2752034 0.97932585 -215.10038 0 348600 -215.10038 -215.10038 -0.023720468 -0.083815509 -0.072141327 0.084795432 -215.10038 0 348681 -215.10038 -215.10038 0.0013023838 0.00037171868 0.00019754432 0.0033378883 -215.10038 0 Loop time of 24.9168 on 1 procs for 548 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 = -215.098563811 -215.100378978 -215.100378978 Force two-norm initial, final = 0.488748 1.48904e-05 Force max component initial, final = 0.452744 1.03946e-05 Final line search alpha, max atom move = 1 1.03946e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.252 | 22.252 | 22.252 | 0.0 | 89.31 Neigh | 1.327 | 1.327 | 1.327 | 0.0 | 5.33 Comm | 0.45729 | 0.45729 | 0.45729 | 0.0 | 1.84 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.022018 | 0.022018 | 0.022018 | 0.0 | 0.09 Other | | 0.8581 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348681 -215.15045 -215.15045 -21.313597 28.765761 25.825796 -118.53235 -215.15045 0 348700 -215.15147 -215.15147 3.1182202 5.3537457 2.9746978 1.026217 -215.15147 0 348800 -215.15168 -215.15168 -0.12561262 0.0014249185 0.094009445 -0.47227222 -215.15168 0 348900 -215.15169 -215.15169 0.14518821 0.27393219 0.2084525 -0.046820052 -215.15169 0 349000 -215.15169 -215.15169 -0.16532358 -0.23215524 -0.029918559 -0.23389692 -215.15169 0 349100 -215.15169 -215.15169 -0.016693583 -0.055566256 0.0078941326 -0.0024086257 -215.15169 0 349200 -215.15169 -215.15169 -0.00016120005 0.0011007339 -0.00023675327 -0.0013475808 -215.15169 0 349300 -215.15169 -215.15169 -3.1665534e-06 2.3023462e-05 4.8903847e-06 -3.7413507e-05 -215.15169 0 349400 -215.15169 -215.15169 -9.3970546e-08 3.8510327e-07 -3.073181e-06 2.4061661e-06 -215.15169 0 349500 -215.15169 -215.15169 -1.3604566e-08 -5.090883e-09 -2.4125654e-08 -1.159716e-08 -215.15169 0 349576 -215.15169 -215.15169 -6.9553119e-09 -2.5040494e-08 5.099277e-09 -9.2471861e-10 -215.15169 0 Loop time of 39.0938 on 1 procs for 895 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 = -215.15045451 -215.151693867 -215.151693867 Force two-norm initial, final = 0.396122 8.14689e-11 Force max component initial, final = 0.368973 7.79244e-11 Final line search alpha, max atom move = 1 7.79244e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.995 | 35.995 | 35.995 | 0.0 | 92.07 Neigh | 0.80727 | 0.80727 | 0.80727 | 0.0 | 2.06 Comm | 0.70087 | 0.70087 | 0.70087 | 0.0 | 1.79 Output | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.00 Modify | 0.0042765 | 0.0042765 | 0.0042765 | 0.0 | 0.01 Other | | 1.586 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349576 -215.18798 -215.18798 -15.538569 6.0303609 32.661151 -85.307219 -215.18798 0 349600 -215.18851 -215.18851 -6.5498148 -16.464494 -4.6690139 1.4840634 -215.18851 0 349700 -215.18863 -215.18863 0.61309301 0.89322067 0.5554666 0.39059176 -215.18863 0 349800 -215.18863 -215.18863 -0.086203711 0.042947893 -0.13717681 -0.16438222 -215.18863 0 349900 -215.18863 -215.18863 -0.0016682345 0.00083240702 -0.0028096142 -0.0030274963 -215.18863 0 350000 -215.18863 -215.18863 -3.185862e-06 -1.8926532e-06 -4.5941747e-06 -3.0707579e-06 -215.18863 0 350100 -215.18863 -215.18863 -5.8283457e-08 -5.0950768e-08 -5.3373271e-08 -7.0526332e-08 -215.18863 0 350147 -215.18863 -215.18863 -2.5804924e-09 -6.2699866e-09 -1.5446259e-08 1.3974769e-08 -215.18863 0 Loop time of 25.1432 on 1 procs for 571 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.187978771 -215.188631569 -215.188631569 Force two-norm initial, final = 0.290659 6.96283e-11 Force max component initial, final = 0.265511 4.80653e-11 Final line search alpha, max atom move = 1 4.80653e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.005 | 23.005 | 23.005 | 0.0 | 91.50 Neigh | 0.78522 | 0.78522 | 0.78522 | 0.0 | 3.12 Comm | 0.49202 | 0.49202 | 0.49202 | 0.0 | 1.96 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.00 Modify | 0.0016701 | 0.0016701 | 0.0016701 | 0.0 | 0.01 Other | | 0.8586 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 66 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350147 -215.20874 -215.20874 -8.5468205 -18.231399 39.08114 -46.490202 -215.20874 0 350200 -215.20895 -215.20895 -1.7760164 -1.3037849 -0.17433044 -3.8499338 -215.20895 0 350300 -215.20896 -215.20896 -0.36078138 -0.46049277 -0.21062348 -0.41122789 -215.20896 0 350400 -215.20896 -215.20896 -0.1920775 -0.36263152 -0.21594064 0.0023396578 -215.20896 0 350500 -215.20896 -215.20896 -0.021163559 -0.22496412 0.23711952 -0.075646072 -215.20896 0 350600 -215.20896 -215.20896 -0.0039362741 -0.0041935411 -0.0062895534 -0.0013257279 -215.20896 0 350700 -215.20896 -215.20896 1.1940095e-05 -4.7411919e-05 2.8283157e-05 5.4949047e-05 -215.20896 0 350800 -215.20896 -215.20896 -3.8646504e-06 6.0074609e-05 -3.8506398e-05 -3.3162161e-05 -215.20896 0 350900 -215.20896 -215.20896 -1.3678949e-08 -2.2055392e-08 -1.8386762e-08 -5.9469333e-10 -215.20896 0 351000 -215.20896 -215.20896 9.7101165e-09 3.1278017e-08 2.3209917e-08 -2.5357585e-08 -215.20896 0 351080 -215.20896 -215.20896 1.3044621e-09 7.6092292e-09 4.7083308e-09 -8.4041737e-09 -215.20896 0 Loop time of 40.1721 on 1 procs for 933 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 = -215.208743911 -215.20895706 -215.20895706 Force two-norm initial, final = 0.199962 3.86593e-11 Force max component initial, final = 0.144682 2.61566e-11 Final line search alpha, max atom move = 1 2.61566e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.397 | 37.397 | 37.397 | 0.0 | 93.09 Neigh | 0.50392 | 0.50392 | 0.50392 | 0.0 | 1.25 Comm | 0.6519 | 0.6519 | 0.6519 | 0.0 | 1.62 Output | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.00 Modify | 0.0026157 | 0.0026157 | 0.0026157 | 0.0 | 0.01 Other | | 1.616 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351080 -215.21217 -215.21217 -1.6218253 -41.821365 44.137137 -7.1812474 -215.21217 0 351100 -215.21221 -215.21221 2.3794472 5.3339517 1.7884688 0.01592115 -215.21221 0 351200 -215.21221 -215.21221 0.11492715 -0.25117877 0.031050681 0.56490955 -215.21221 0 351300 -215.21221 -215.21221 0.11770758 0.50853588 0.12922553 -0.28463867 -215.21221 0 351400 -215.21221 -215.21221 0.0029557013 0.0019384968 0.0031335278 0.0037950794 -215.21221 0 351500 -215.21221 -215.21221 2.3042929e-05 1.175298e-05 -1.8617052e-05 7.5992859e-05 -215.21221 0 351600 -215.21221 -215.21221 5.410905e-07 -8.5832878e-06 7.5594471e-06 2.6471121e-06 -215.21221 0 351667 -215.21221 -215.21221 9.0522616e-08 1.8341361e-07 1.0585114e-07 -1.76969e-08 -215.21221 0 Loop time of 25.1216 on 1 procs for 587 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 = -215.212172752 -215.212213107 -215.212213107 Force two-norm initial, final = 0.190735 6.62132e-10 Force max component initial, final = 0.137351 5.70869e-10 Final line search alpha, max atom move = 1 5.70869e-10 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.496 | 23.496 | 23.496 | 0.0 | 93.53 Neigh | 0.072682 | 0.072682 | 0.072682 | 0.0 | 0.29 Comm | 0.53105 | 0.53105 | 0.53105 | 0.0 | 2.11 Output | 0.016706 | 0.016706 | 0.016706 | 0.0 | 0.07 Modify | 0.022156 | 0.022156 | 0.022156 | 0.0 | 0.09 Other | | 0.9828 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351667 -215.1997 -215.1997 4.8481179 -62.281479 47.629243 29.196589 -215.1997 0 351700 -215.19982 -215.19982 -0.83705299 -1.1896152 -0.96056932 -0.36097445 -215.19982 0 351800 -215.19983 -215.19983 0.091135059 0.057187469 0.11269379 0.10352391 -215.19983 0 351900 -215.19983 -215.19983 0.0041467954 0.017741811 -0.0020126596 -0.0032887657 -215.19983 0 352000 -215.19983 -215.19983 0.00072702523 -0.0032675067 0.0061283418 -0.0006797594 -215.19983 0 352100 -215.19983 -215.19983 1.7757718e-05 1.6584183e-05 1.8075738e-05 1.8613234e-05 -215.19983 0 352200 -215.19983 -215.19983 6.2995038e-08 -8.4225305e-08 8.6660253e-08 1.8655016e-07 -215.19983 0 352221 -215.19983 -215.19983 -4.2068792e-08 -4.438719e-08 4.8579998e-08 -1.3039918e-07 -215.19983 0 Loop time of 24.0303 on 1 procs for 554 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 = -215.199697135 -215.199825337 -215.199825337 Force two-norm initial, final = 0.261202 4.5613e-10 Force max component initial, final = 0.193813 4.05765e-10 Final line search alpha, max atom move = 1 4.05765e-10 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.223 | 22.223 | 22.223 | 0.0 | 92.48 Neigh | 0.28715 | 0.28715 | 0.28715 | 0.0 | 1.19 Comm | 0.65119 | 0.65119 | 0.65119 | 0.0 | 2.71 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.00 Modify | 0.0016069 | 0.0016069 | 0.0016069 | 0.0 | 0.01 Other | | 0.8673 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352221 -215.17439 -215.17439 10.999924 -76.973514 50.115027 59.85826 -215.17439 0 352300 -215.17475 -215.17475 0.8090954 0.63822931 1.0737945 0.71526243 -215.17475 0 352400 -215.17476 -215.17476 -0.13053876 -0.032580197 -0.19480848 -0.16422759 -215.17476 0 352500 -215.17476 -215.17476 0.051062247 -0.020354768 0.12315212 0.050389388 -215.17476 0 352600 -215.17476 -215.17476 0.0044614173 0.030410135 -0.0018767349 -0.015149148 -215.17476 0 352700 -215.17476 -215.17476 0.00079617211 0.013207919 -0.019510685 0.008691283 -215.17476 0 352800 -215.17476 -215.17476 4.1357992e-05 4.917828e-05 0.00010049066 -2.5594964e-05 -215.17476 0 352900 -215.17476 -215.17476 -5.0946765e-08 1.2726287e-07 3.7017385e-08 -3.1712055e-07 -215.17476 0 353000 -215.17476 -215.17476 4.9209772e-09 5.8870681e-09 1.0502901e-08 -1.6270377e-09 -215.17476 0 353085 -215.17476 -215.17476 3.0917911e-09 9.0214088e-10 5.340908e-09 3.0323245e-09 -215.17476 0 Loop time of 37.8312 on 1 procs for 864 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 = -215.174391273 -215.17476366 -215.17476366 Force two-norm initial, final = 0.343581 2.36006e-11 Force max component initial, final = 0.23954 1.6618e-11 Final line search alpha, max atom move = 1 1.6618e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.9 | 34.9 | 34.9 | 0.0 | 92.25 Neigh | 0.71641 | 0.71641 | 0.71641 | 0.0 | 1.89 Comm | 0.57468 | 0.57468 | 0.57468 | 0.0 | 1.52 Output | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.00 Modify | 0.0024385 | 0.0024385 | 0.0024385 | 0.0 | 0.01 Other | | 1.637 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74778 ave 74778 max 74778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74778 Ave neighs/atom = 644.638 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353085 -215.14457 -215.14457 12.780575 -2.489355 -29.042386 69.873466 -215.14457 0 353100 -215.14491 -215.14491 6.5758474 19.432314 -1.2691948 1.5644228 -215.14491 0 353200 -215.14499 -215.14499 0.28305131 -0.3438901 0.27742176 0.91562227 -215.14499 0 353300 -215.14499 -215.14499 -0.18485298 -0.1220816 -0.075587848 -0.35688949 -215.14499 0 353400 -215.14499 -215.14499 -0.015843233 0.17800517 -0.0074067857 -0.21812809 -215.14499 0 353500 -215.14499 -215.14499 -0.00047933578 -0.00016011775 -0.0046446253 0.0033667357 -215.14499 0 353600 -215.14499 -215.14499 -0.00089092474 -0.00093761822 -0.00011608263 -0.0016190734 -215.14499 0 353676 -215.14499 -215.14499 -0.0013798933 -0.0028807638 0.0042157048 -0.0054746209 -215.14499 0 Loop time of 25.8054 on 1 procs for 591 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 = -215.144566577 -215.144991978 -215.144991978 Force two-norm initial, final = 0.240334 2.36174e-05 Force max component initial, final = 0.21746 1.70362e-05 Final line search alpha, max atom move = 1 1.70362e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.539 | 23.539 | 23.539 | 0.0 | 91.22 Neigh | 0.56751 | 0.56751 | 0.56751 | 0.0 | 2.20 Comm | 0.5519 | 0.5519 | 0.5519 | 0.0 | 2.14 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.0017047 | 0.0017047 | 0.0017047 | 0.0 | 0.01 Other | | 1.145 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74766 ave 74766 max 74766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74766 Ave neighs/atom = 644.534 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353676 -215.10536 -215.10536 17.1092 -85.027731 42.162545 94.192785 -215.10536 0 353700 -215.10608 -215.10608 -1.1681851 -2.8747225 -4.5407425 3.9109098 -215.10608 0 353800 -215.10615 -215.10615 -0.60711366 -0.89980361 -0.44621596 -0.47532141 -215.10615 0 353900 -215.10615 -215.10615 0.010618717 0.08821307 -0.16337212 0.1070152 -215.10615 0 354000 -215.10615 -215.10615 -0.015542423 -0.020251741 -0.02894022 0.0025646927 -215.10615 0 354100 -215.10615 -215.10615 -0.00029934304 -0.00033748933 -0.00016413661 -0.00039640318 -215.10615 0 354200 -215.10615 -215.10615 1.0832911e-06 5.8758575e-05 -6.1964057e-05 6.4553554e-06 -215.10615 0 354300 -215.10615 -215.10615 -3.3914416e-09 -5.4406342e-07 -3.4852498e-07 8.8241407e-07 -215.10615 0 354400 -215.10615 -215.10615 5.3707078e-09 9.1998961e-09 8.056362e-09 -1.1441347e-09 -215.10615 0 354500 -215.10615 -215.10615 1.2717217e-09 9.8264923e-10 1.8883194e-09 9.4419645e-10 -215.10615 0 354520 -215.10615 -215.10615 -2.4969426e-09 -2.6428229e-09 -1.9860148e-09 -2.8619901e-09 -215.10615 0 Loop time of 37.2404 on 1 procs for 844 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 = -215.105359798 -215.106154145 -215.106154145 Force two-norm initial, final = 0.420902 1.37656e-11 Force max component initial, final = 0.293171 8.9065e-12 Final line search alpha, max atom move = 1 8.9065e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.052 | 34.052 | 34.052 | 0.0 | 91.44 Neigh | 1.0703 | 1.0703 | 1.0703 | 0.0 | 2.87 Comm | 0.5306 | 0.5306 | 0.5306 | 0.0 | 1.42 Output | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.00 Modify | 0.0024407 | 0.0024407 | 0.0024407 | 0.0 | 0.01 Other | | 1.585 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354520 -215.06277 -215.06277 18.992995 -86.38874 40.138499 103.22923 -215.06277 0 354600 -215.06368 -215.06368 1.2583854 3.4075197 -2.7234779 3.0911144 -215.06368 0 354700 -215.0637 -215.0637 0.06715538 0.14352845 -0.069038252 0.12697595 -215.0637 0 354800 -215.0637 -215.0637 -0.0078826801 -0.015305053 0.01439433 -0.022737318 -215.0637 0 354900 -215.0637 -215.0637 -0.00042816254 -0.0022946459 0.0005929652 0.00041719309 -215.0637 0 354990 -215.0637 -215.0637 -2.0766269e-07 -1.0797566e-06 3.8574141e-07 7.1027157e-08 -215.0637 0 Loop time of 21.0234 on 1 procs for 470 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 = -215.062772493 -215.063698745 -215.063698745 Force two-norm initial, final = 0.442614 6.13026e-09 Force max component initial, final = 0.321332 3.36267e-09 Final line search alpha, max atom move = 1 3.36267e-09 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.076 | 19.076 | 19.076 | 0.0 | 90.74 Neigh | 0.9079 | 0.9079 | 0.9079 | 0.0 | 4.32 Comm | 0.40586 | 0.40586 | 0.40586 | 0.0 | 1.93 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0012581 | 0.0012581 | 0.0012581 | 0.0 | 0.01 Other | | 0.6324 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74702 ave 74702 max 74702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74702 Ave neighs/atom = 643.983 Neighbor list builds = 73 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 : 354990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354990 -215.02062 -215.02062 18.508233 -83.584324 36.004568 103.10445 -215.02062 0 355000 -215.02131 -215.02131 -5.3209976 -9.9436204 3.6956652 -9.7150375 -215.02131 0 355100 -215.02151 -215.02151 -1.5445537 -3.6789532 -0.23606177 -0.71864611 -215.02151 0 355200 -215.02152 -215.02152 -0.35739384 0.8583893 0.13116381 -2.0617346 -215.02152 0 355300 -215.02152 -215.02152 0.21461982 0.14679232 0.28872442 0.20834272 -215.02152 0 355400 -215.02152 -215.02152 0.06367038 0.037575165 0.090861525 0.062574449 -215.02152 0 355500 -215.02152 -215.02152 0.016905125 0.064057136 0.046269921 -0.05961168 -215.02152 0 355553 -215.02152 -215.02152 0.004027496 0.0011876109 0.0083321382 0.002562739 -215.02152 0 Loop time of 25.244 on 1 procs for 563 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 = -215.020618723 -215.021517738 -215.021517738 Force two-norm initial, final = 0.433564 3.7501e-05 Force max component initial, final = 0.320984 2.59383e-05 Final line search alpha, max atom move = 1 2.59383e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.748 | 22.748 | 22.748 | 0.0 | 90.11 Neigh | 1.0889 | 1.0889 | 1.0889 | 0.0 | 4.31 Comm | 0.36727 | 0.36727 | 0.36727 | 0.0 | 1.45 Output | 0.020753 | 0.020753 | 0.020753 | 0.0 | 0.08 Modify | 0.0016315 | 0.0016315 | 0.0016315 | 0.0 | 0.01 Other | | 1.018 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74654 ave 74654 max 74654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74654 Ave neighs/atom = 643.569 Neighbor list builds = 89 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355553 -214.98216 -214.98216 17.09772 -74.177584 30.685893 94.784851 -214.98216 0 355600 -214.98287 -214.98287 0.39811922 1.0922297 -0.89145299 0.99358097 -214.98287 0 355700 -214.9829 -214.9829 -0.37510286 -1.7133176 -0.044286391 0.63229539 -214.9829 0 355800 -214.9829 -214.9829 0.051208331 0.22783381 0.039284358 -0.11349318 -214.9829 0 355900 -214.9829 -214.9829 0.099246544 0.07832008 -0.11089952 0.33031907 -214.9829 0 356000 -214.9829 -214.9829 0.1012153 0.083713383 0.19444093 0.025491592 -214.9829 0 356100 -214.9829 -214.9829 -0.0076048959 -0.012386653 0.00087221864 -0.011300254 -214.9829 0 356200 -214.9829 -214.9829 -0.0011889493 -0.0016165345 -0.0028451017 0.00089478819 -214.9829 0 356300 -214.9829 -214.9829 -1.2920446e-05 -1.250529e-05 -1.4038256e-05 -1.2217791e-05 -214.9829 0 356400 -214.9829 -214.9829 -2.0933861e-06 -1.689879e-06 -4.3701564e-06 -2.2012291e-07 -214.9829 0 356500 -214.9829 -214.9829 -1.3697394e-07 3.3320103e-08 -1.0438093e-07 -3.3986101e-07 -214.9829 0 356525 -214.9829 -214.9829 1.0995982e-08 3.3470634e-09 5.9420291e-09 2.3698853e-08 -214.9829 0 Loop time of 42.2326 on 1 procs for 972 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 = -214.982159311 -214.982904022 -214.982904022 Force two-norm initial, final = 0.391772 8.96888e-11 Force max component initial, final = 0.295121 7.3779e-11 Final line search alpha, max atom move = 1 7.3779e-11 Iterations, force evaluations = 972 1943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.908 | 38.908 | 38.908 | 0.0 | 92.13 Neigh | 0.58652 | 0.58652 | 0.58652 | 0.0 | 1.39 Comm | 0.74705 | 0.74705 | 0.74705 | 0.0 | 1.77 Output | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.00 Modify | 0.024039 | 0.024039 | 0.024039 | 0.0 | 0.06 Other | | 1.966 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74498 ave 74498 max 74498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74498 Ave neighs/atom = 642.224 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 : 356525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356525 -214.94995 -214.94995 14.715734 -60.61959 24.818113 79.948678 -214.94995 0 356600 -214.95047 -214.95047 -0.38052045 -1.0787555 2.081476 -2.1442819 -214.95047 0 356700 -214.95047 -214.95047 -0.1719292 -0.075645082 -0.56071761 0.12057509 -214.95047 0 356800 -214.95047 -214.95047 0.3187552 0.34593399 0.49480235 0.11552926 -214.95047 0 356900 -214.95047 -214.95047 0.0028953741 0.48906611 -0.10189361 -0.37848638 -214.95047 0 357000 -214.95047 -214.95047 0.0093451303 -0.0044891545 0.0062726511 0.026251894 -214.95047 0 357100 -214.95047 -214.95047 -0.0015290814 0.033039983 0.013135828 -0.050763055 -214.95047 0 357116 -214.95047 -214.95047 0.0024611994 0.0046108016 0.0024650355 0.00030776115 -214.95047 0 Loop time of 25.894 on 1 procs for 591 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 = -214.949952053 -214.950473761 -214.950473761 Force two-norm initial, final = 0.32611 2.53585e-05 Force max component initial, final = 0.248956 1.43624e-05 Final line search alpha, max atom move = 1 1.43624e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.778 | 23.778 | 23.778 | 0.0 | 91.83 Neigh | 0.51185 | 0.51185 | 0.51185 | 0.0 | 1.98 Comm | 0.68689 | 0.68689 | 0.68689 | 0.0 | 2.65 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.001653 | 0.001653 | 0.001653 | 0.0 | 0.01 Other | | 0.9153 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74690 ave 74690 max 74690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74690 Ave neighs/atom = 643.879 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 : 357116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357116 -214.92589 -214.92589 10.77671 -45.583669 18.015384 59.898415 -214.92589 0 357200 -214.92617 -214.92617 -1.7727465 -0.35678788 -3.5734731 -1.3879786 -214.92617 0 357300 -214.92618 -214.92618 0.085672549 -0.12294444 0.69591508 -0.31595298 -214.92618 0 357400 -214.92618 -214.92618 0.74590768 0.83069361 0.96376463 0.44326479 -214.92618 0 357500 -214.92618 -214.92618 -0.029389719 0.023209764 -0.047046744 -0.064332177 -214.92618 0 357600 -214.92618 -214.92618 -0.00029576683 -0.00092746911 0.00060017632 -0.0005600077 -214.92618 0 357605 -214.92618 -214.92618 -0.0043199203 -0.010438017 0.0035320237 -0.0060537673 -214.92618 0 Loop time of 21.3553 on 1 procs for 489 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 = -214.92588615 -214.926178544 -214.926178544 Force two-norm initial, final = 0.244232 3.96237e-05 Force max component initial, final = 0.18654 3.25145e-05 Final line search alpha, max atom move = 1 3.25145e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.698 | 19.698 | 19.698 | 0.0 | 92.24 Neigh | 0.48024 | 0.48024 | 0.48024 | 0.0 | 2.25 Comm | 0.44417 | 0.44417 | 0.44417 | 0.0 | 2.08 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.02207 | 0.02207 | 0.02207 | 0.0 | 0.10 Other | | 0.711 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74550 ave 74550 max 74550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74550 Ave neighs/atom = 642.672 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 : 357605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357605 -214.91123 -214.91123 6.5661484 -27.856166 10.800144 36.754466 -214.91123 0 357700 -214.91134 -214.91134 -0.37183851 1.3691809 0.3266468 -2.8113433 -214.91134 0 357800 -214.91134 -214.91134 0.07870372 0.14065319 0.074086954 0.02137102 -214.91134 0 357900 -214.91134 -214.91134 -0.0060592815 0.18924486 -0.056075702 -0.151347 -214.91134 0 358000 -214.91134 -214.91134 -0.0024790454 -0.024650351 -0.010055221 0.027268436 -214.91134 0 358100 -214.91134 -214.91134 2.3265775e-05 -7.9502676e-05 2.6188371e-05 0.00012311163 -214.91134 0 358200 -214.91134 -214.91134 1.0911078e-06 4.7033204e-05 4.2221552e-06 -4.7982036e-05 -214.91134 0 358300 -214.91134 -214.91134 4.5701023e-08 -2.3578424e-08 -1.5629884e-06 1.7236699e-06 -214.91134 0 358347 -214.91134 -214.91134 1.4484548e-09 -2.1590358e-08 5.989363e-08 -3.3957909e-08 -214.91134 0 Loop time of 32.2972 on 1 procs for 742 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 = -214.911225171 -214.911336572 -214.911336572 Force two-norm initial, final = 0.149504 4.1733e-10 Force max component initial, final = 0.114472 1.86539e-10 Final line search alpha, max atom move = 1 1.86539e-10 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.184 | 30.184 | 30.184 | 0.0 | 93.46 Neigh | 0.49132 | 0.49132 | 0.49132 | 0.0 | 1.52 Comm | 0.44696 | 0.44696 | 0.44696 | 0.0 | 1.38 Output | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.00 Modify | 0.0025461 | 0.0025461 | 0.0025461 | 0.0 | 0.01 Other | | 1.172 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74574 ave 74574 max 74574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74574 Ave neighs/atom = 642.879 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 : 358347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358347 -214.9067 -214.9067 1.6497796 -8.9800825 2.8885879 11.040833 -214.9067 0 358400 -214.90671 -214.90671 0.10999279 -0.067768867 0.31247138 0.085275859 -214.90671 0 358500 -214.90671 -214.90671 0.026481875 0.0085092012 0.04691406 0.024022363 -214.90671 0 358600 -214.90671 -214.90671 0.0024874984 0.0008460709 0.0040744835 0.0025419408 -214.90671 0 358700 -214.90671 -214.90671 0.00012331616 0.0011790778 0.0014200478 -0.0022291771 -214.90671 0 358800 -214.90671 -214.90671 4.823017e-07 4.6541439e-07 5.0941475e-07 4.7207596e-07 -214.90671 0 358900 -214.90671 -214.90671 3.7609714e-09 7.5675797e-08 -2.554693e-08 -3.8845954e-08 -214.90671 0 359000 -214.90671 -214.90671 -5.1833787e-09 1.7104815e-08 -1.0279739e-07 7.0142438e-08 -214.90671 0 359058 -214.90671 -214.90671 -1.6007877e-10 -4.0871845e-12 1.6682624e-11 -4.9283176e-10 -214.90671 0 Loop time of 30.4891 on 1 procs for 711 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 = -214.906698756 -214.906713119 -214.906713119 Force two-norm initial, final = 0.0460706 1.98852e-12 Force max component initial, final = 0.0343884 1.53498e-12 Final line search alpha, max atom move = 1 1.53498e-12 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.58 | 28.58 | 28.58 | 0.0 | 93.74 Neigh | 0.036478 | 0.036478 | 0.036478 | 0.0 | 0.12 Comm | 0.37381 | 0.37381 | 0.37381 | 0.0 | 1.23 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.0019734 | 0.0019734 | 0.0019734 | 0.0 | 0.01 Other | | 1.497 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74554 ave 74554 max 74554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74554 Ave neighs/atom = 642.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359058 -214.91251 -214.91251 -2.6242376 10.480179 -4.0675172 -14.285374 -214.91251 0 359100 -214.91253 -214.91253 -0.0050556926 0.042125895 -0.067860505 0.010567532 -214.91253 0 359200 -214.91253 -214.91253 -0.0092227272 0.042733217 -0.071530661 0.0011292625 -214.91253 0 359300 -214.91253 -214.91253 0.024806168 0.15400606 -0.077835823 -0.0017517323 -214.91253 0 359400 -214.91253 -214.91253 -0.075566454 -0.16479005 -0.0066133156 -0.055295996 -214.91253 0 359500 -214.91253 -214.91253 -0.0036757442 0.057222828 -0.037808694 -0.030441367 -214.91253 0 359526 -214.91253 -214.91253 -0.00012713527 7.6876247e-05 9.5774273e-05 -0.00055405634 -214.91253 0 Loop time of 19.6801 on 1 procs for 468 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 = -214.912509558 -214.912529745 -214.912529745 Force two-norm initial, final = 0.0575545 3.50521e-06 Force max component initial, final = 0.0444946 1.72575e-06 Final line search alpha, max atom move = 1 1.72575e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.334 | 18.334 | 18.334 | 0.0 | 93.16 Neigh | 0.15024 | 0.15024 | 0.15024 | 0.0 | 0.76 Comm | 0.3766 | 0.3766 | 0.3766 | 0.0 | 1.91 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.0013988 | 0.0013988 | 0.0013988 | 0.0 | 0.01 Other | | 0.8174 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74554 ave 74554 max 74554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74554 Ave neighs/atom = 642.707 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 : 359526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359526 -214.92838 -214.92838 -7.02055 29.157932 -11.507233 -38.71235 -214.92838 0 359600 -214.92851 -214.92851 0.026715703 0.0094984519 0.18719215 -0.11654349 -214.92851 0 359700 -214.92851 -214.92851 0.1358897 -0.088117174 0.19152113 0.30426512 -214.92851 0 359800 -214.92851 -214.92851 0.027397172 0.038149402 0.035889794 0.0081523198 -214.92851 0 359900 -214.92851 -214.92851 -0.029881621 -0.064694348 -0.081254866 0.056304352 -214.92851 0 360000 -214.92851 -214.92851 -0.00027307182 0.0001578106 -0.00052904337 -0.0004479827 -214.92851 0 360100 -214.92851 -214.92851 -0.00022969839 -0.0014017227 0.0006849403 2.7687196e-05 -214.92851 0 360200 -214.92851 -214.92851 -2.9101658e-05 -0.0001789391 -9.2247629e-05 0.00018388176 -214.92851 0 360300 -214.92851 -214.92851 3.5074628e-07 9.8676634e-08 7.4794449e-08 8.7876777e-07 -214.92851 0 360356 -214.92851 -214.92851 -1.3490024e-07 -1.2663898e-07 -7.9387785e-08 -1.9867394e-07 -214.92851 0 Loop time of 33.6674 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.928382371 -214.928508339 -214.928508339 Force two-norm initial, final = 0.157249 9.16593e-10 Force max component initial, final = 0.120575 6.18827e-10 Final line search alpha, max atom move = 1 6.18827e-10 Iterations, force evaluations = 830 1659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.494 | 31.494 | 31.494 | 0.0 | 93.55 Neigh | 0.21091 | 0.21091 | 0.21091 | 0.0 | 0.63 Comm | 0.55404 | 0.55404 | 0.55404 | 0.0 | 1.65 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.00 Modify | 0.0022771 | 0.0022771 | 0.0022771 | 0.0 | 0.01 Other | | 1.405 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74530 ave 74530 max 74530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74530 Ave neighs/atom = 642.5 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360356 -214.95351 -214.95351 -11.08401 46.247962 -18.368496 -61.131495 -214.95351 0 360400 -214.95381 -214.95381 -0.60753557 -0.12499151 -0.81954206 -0.87807315 -214.95381 0 360500 -214.95382 -214.95382 0.075321115 -0.25873153 0.28839598 0.19629889 -214.95382 0 360600 -214.95382 -214.95382 -0.01048091 0.0068013503 -0.006048717 -0.032195364 -214.95382 0 360700 -214.95382 -214.95382 0.00016952233 0.00019978398 1.9386598e-05 0.0002893964 -214.95382 0 360800 -214.95382 -214.95382 -6.7604979e-07 -4.3505513e-06 2.8541965e-06 -5.3179462e-07 -214.95382 0 360844 -214.95382 -214.95382 -2.7416246e-08 3.3811507e-08 -9.9848357e-08 -1.6211887e-08 -214.95382 0 Loop time of 20.2482 on 1 procs for 488 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.953510148 -214.953821358 -214.953821358 Force two-norm initial, final = 0.248741 3.79954e-10 Force max component initial, final = 0.190393 3.10977e-10 Final line search alpha, max atom move = 1 3.10977e-10 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.659 | 18.659 | 18.659 | 0.0 | 92.15 Neigh | 0.53646 | 0.53646 | 0.53646 | 0.0 | 2.65 Comm | 0.3736 | 0.3736 | 0.3736 | 0.0 | 1.85 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.0013418 | 0.0013418 | 0.0013418 | 0.0 | 0.01 Other | | 0.6779 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74686 ave 74686 max 74686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74686 Ave neighs/atom = 643.845 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 : 360844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360844 -214.98655 -214.98655 -14.303874 61.003834 -24.591178 -79.324279 -214.98655 0 360900 -214.98706 -214.98706 0.39378845 0.89606563 1.6089709 -1.3236711 -214.98706 0 361000 -214.98708 -214.98708 0.25786407 0.61543938 0.082182015 0.075970809 -214.98708 0 361100 -214.98708 -214.98708 -0.29933928 -0.10005148 -0.27744191 -0.52052446 -214.98708 0 361200 -214.98708 -214.98708 0.10202294 0.076367292 0.15254085 0.077160685 -214.98708 0 361300 -214.98708 -214.98708 -0.03858607 -0.0042058598 -0.033719225 -0.077833126 -214.98708 0 361400 -214.98708 -214.98708 0.03068954 -0.021567799 0.062340068 0.051296351 -214.98708 0 361500 -214.98708 -214.98708 -0.0020792576 -0.0063555473 -0.00025850594 0.00037628051 -214.98708 0 361600 -214.98708 -214.98708 -0.0015892019 -0.00064112001 -0.0021177233 -0.0020087623 -214.98708 0 361700 -214.98708 -214.98708 0.0011129685 0.0027629956 -0.00031254881 0.00088845868 -214.98708 0 361800 -214.98708 -214.98708 0.00099494667 0.0025721377 -0.00022701279 0.00063971514 -214.98708 0 361900 -214.98708 -214.98708 -2.0764788e-07 9.7161365e-08 -7.87254e-07 6.7148999e-08 -214.98708 0 361901 -214.98708 -214.98708 2.395544e-05 -2.8593482e-05 3.8609334e-05 6.1850467e-05 -214.98708 0 Loop time of 43.1926 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 = energy tolerance Energy initial, next-to-last, final = -214.986545286 -214.987079413 -214.987079413 Force two-norm initial, final = 0.325123 4.93988e-07 Force max component initial, final = 0.247034 1.92637e-07 Final line search alpha, max atom move = 1 1.92637e-07 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.074 | 40.074 | 40.074 | 0.0 | 92.78 Neigh | 0.66693 | 0.66693 | 0.66693 | 0.0 | 1.54 Comm | 0.65771 | 0.65771 | 0.65771 | 0.0 | 1.52 Output | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.00 Modify | 0.0029008 | 0.0029008 | 0.0029008 | 0.0 | 0.01 Other | | 1.791 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74550 ave 74550 max 74550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74550 Ave neighs/atom = 642.672 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 : 361901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361901 -215.02552 -215.02552 -16.984188 72.922494 -30.443251 -93.431808 -215.02552 0 362000 -215.02625 -215.02625 0.96356765 2.5099025 -1.5042244 1.8850248 -215.02625 0 362100 -215.02626 -215.02626 -0.049286747 -0.30372301 0.10258083 0.053281937 -215.02626 0 362200 -215.02626 -215.02626 -0.72990813 -0.85496456 -0.17258135 -1.1621785 -215.02626 0 362300 -215.02626 -215.02626 -0.010360333 -0.0029518698 -0.015863184 -0.012265945 -215.02626 0 362400 -215.02626 -215.02626 2.7048026e-05 1.3979427e-05 0.00030247687 -0.00023531222 -215.02626 0 362500 -215.02626 -215.02626 -1.0418591e-05 -9.2448561e-06 6.813186e-05 -9.0142778e-05 -215.02626 0 362600 -215.02626 -215.02626 -1.7053251e-06 5.9454473e-07 4.6412977e-06 -1.0351818e-05 -215.02626 0 362669 -215.02626 -215.02626 1.6292605e-07 -2.5526098e-08 -7.7660022e-07 1.2909045e-06 -215.02626 0 Loop time of 31.8625 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.025515769 -215.026262738 -215.026262738 Force two-norm initial, final = 0.385919 4.70397e-09 Force max component initial, final = 0.290938 4.02028e-09 Final line search alpha, max atom move = 1 4.02028e-09 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.484 | 29.484 | 29.484 | 0.0 | 92.53 Neigh | 0.76045 | 0.76045 | 0.76045 | 0.0 | 2.39 Comm | 0.54968 | 0.54968 | 0.54968 | 0.0 | 1.73 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.038888 | 0.038888 | 0.038888 | 0.0 | 0.12 Other | | 1.029 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74698 ave 74698 max 74698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74698 Ave neighs/atom = 643.948 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362669 -215.06778 -215.06778 -18.051748 80.616468 -35.214247 -99.557466 -215.06778 0 362700 -215.06858 -215.06858 11.894639 9.9171714 12.50184 13.264906 -215.06858 0 362800 -215.06866 -215.06866 0.76937026 1.1991814 1.6245179 -0.51558847 -215.06866 0 362900 -215.06866 -215.06866 0.39681383 0.61597866 0.14270875 0.43175408 -215.06866 0 363000 -215.06866 -215.06866 0.3195086 0.19950513 0.5446165 0.21440419 -215.06866 0 363100 -215.06866 -215.06866 0.016628576 -0.11621045 0.103384 0.062712179 -215.06866 0 363200 -215.06866 -215.06866 -0.0049763349 0.014435485 0.011717853 -0.041082343 -215.06866 0 363300 -215.06866 -215.06866 0.0030694835 0.010036036 0.00048710091 -0.0013146861 -215.06866 0 363383 -215.06866 -215.06866 8.0976934e-06 0.0055985122 0.0026584597 -0.0082326788 -215.06866 0 Loop time of 30.408 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.067783186 -215.068663952 -215.068663952 Force two-norm initial, final = 0.418873 3.21337e-05 Force max component initial, final = 0.309975 2.56364e-05 Final line search alpha, max atom move = 1 2.56364e-05 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.258 | 27.258 | 27.258 | 0.0 | 89.64 Neigh | 1.4097 | 1.4097 | 1.4097 | 0.0 | 4.64 Comm | 0.64546 | 0.64546 | 0.64546 | 0.0 | 2.12 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.00 Modify | 0.0020001 | 0.0020001 | 0.0020001 | 0.0 | 0.01 Other | | 1.092 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 Neighbor list builds = 124 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363383 -215.11004 -215.11004 -18.27607 83.514119 -38.992157 -99.35017 -215.11004 0 363400 -215.11078 -215.11078 -3.8489557 0.99099997 -10.581169 -1.9566979 -215.11078 0 363500 -215.11093 -215.11093 -0.50072528 -0.3051484 -0.87617986 -0.32084757 -215.11093 0 363600 -215.11093 -215.11093 -0.51874846 -1.3599131 -0.024254575 -0.17207773 -215.11093 0 363700 -215.11093 -215.11093 0.3261163 0.26111749 0.70850929 0.0087221285 -215.11093 0 363800 -215.11093 -215.11093 -0.0041225228 -0.005431265 -0.00013772003 -0.0067985835 -215.11093 0 363900 -215.11093 -215.11093 0.0061318915 0.022417182 -0.0034030175 -0.00061849034 -215.11093 0 364000 -215.11093 -215.11093 -0.00022792203 -0.00021199001 -0.00025355417 -0.00021822192 -215.11093 0 364100 -215.11093 -215.11093 -2.8655017e-07 -3.2941653e-06 2.4380256e-06 -3.5108449e-09 -215.11093 0 364133 -215.11093 -215.11093 4.0950726e-08 -3.6981666e-07 -4.4859975e-07 9.4126859e-07 -215.11093 0 Loop time of 31.1638 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.110038566 -215.110928979 -215.110928979 Force two-norm initial, final = 0.426962 1.45854e-08 Force max component initial, final = 0.30929 3.62908e-09 Final line search alpha, max atom move = 1 3.62908e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.479 | 28.479 | 28.479 | 0.0 | 91.38 Neigh | 0.90653 | 0.90653 | 0.90653 | 0.0 | 2.91 Comm | 0.52407 | 0.52407 | 0.52407 | 0.0 | 1.68 Output | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.00 Modify | 0.0019686 | 0.0019686 | 0.0019686 | 0.0 | 0.01 Other | | 1.252 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 73 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364133 -215.14835 -215.14835 -16.221261 81.11938 -40.910162 -88.873002 -215.14835 0 364200 -215.14907 -215.14907 2.7850342 4.4216056 1.4393393 2.4941576 -215.14907 0 364300 -215.1491 -215.1491 -0.025080281 0.026520249 0.049365256 -0.15112635 -215.1491 0 364400 -215.1491 -215.1491 0.0029453497 0.00044220442 0.002683443 0.0057104017 -215.1491 0 364500 -215.1491 -215.1491 5.8976916e-07 4.3729929e-05 3.6748297e-05 -7.8708918e-05 -215.1491 0 364600 -215.1491 -215.1491 5.0350721e-08 1.0824326e-07 1.8643909e-08 2.4164995e-08 -215.1491 0 364686 -215.1491 -215.1491 -8.6878303e-10 6.839021e-10 -1.5343498e-09 -1.7559014e-09 -215.1491 0 Loop time of 23.1225 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.148354097 -215.14909941 -215.14909941 Force two-norm initial, final = 0.400038 1.24881e-11 Force max component initial, final = 0.276638 5.46645e-12 Final line search alpha, max atom move = 1 5.46645e-12 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.192 | 21.192 | 21.192 | 0.0 | 91.65 Neigh | 0.60568 | 0.60568 | 0.60568 | 0.0 | 2.62 Comm | 0.46017 | 0.46017 | 0.46017 | 0.0 | 1.99 Output | 0.016585 | 0.016585 | 0.016585 | 0.0 | 0.07 Modify | 0.0015285 | 0.0015285 | 0.0015285 | 0.0 | 0.01 Other | | 0.8466 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364686 -215.1785 -215.1785 -12.499304 72.975802 -40.949003 -69.524711 -215.1785 0 364700 -215.17887 -215.17887 -4.26398 -4.9105161 -0.10111371 -7.7803101 -215.17887 0 364800 -215.17897 -215.17897 -0.063939077 0.13966412 0.4924673 -0.82394865 -215.17897 0 364900 -215.17898 -215.17898 0.032865842 -0.47344806 -0.37202796 0.94407355 -215.17898 0 365000 -215.17898 -215.17898 0.18174234 0.24314423 0.44441668 -0.14233391 -215.17898 0 365100 -215.17898 -215.17898 -0.0016021892 0.0060782166 -0.025067767 0.014182983 -215.17898 0 365200 -215.17898 -215.17898 0.014171728 -0.014886503 0.081033511 -0.023631825 -215.17898 0 365300 -215.17898 -215.17898 8.6628495e-05 0.014675895 -0.017517979 0.0031019697 -215.17898 0 365400 -215.17898 -215.17898 0.0027744396 0.013618559 -0.0089097442 0.0036145039 -215.17898 0 365500 -215.17898 -215.17898 1.8591313e-05 -4.4952974e-05 -5.631598e-05 0.00015704289 -215.17898 0 365600 -215.17898 -215.17898 1.9417596e-08 9.2644425e-08 -1.0675718e-07 7.2365538e-08 -215.17898 0 365700 -215.17898 -215.17898 1.4964728e-08 7.379438e-09 8.021729e-09 2.9493016e-08 -215.17898 0 365790 -215.17898 -215.17898 1.0956846e-09 2.0546784e-09 1.0532606e-08 -9.3002301e-09 -215.17898 0 Loop time of 45.2983 on 1 procs for 1104 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.178502728 -215.178983329 -215.178983329 Force two-norm initial, final = 0.341834 4.71981e-11 Force max component initial, final = 0.22713 3.27859e-11 Final line search alpha, max atom move = 1 3.27859e-11 Iterations, force evaluations = 1104 2207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.123 | 42.123 | 42.123 | 0.0 | 92.99 Neigh | 0.61795 | 0.61795 | 0.61795 | 0.0 | 1.36 Comm | 0.8751 | 0.8751 | 0.8751 | 0.0 | 1.93 Output | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.00 Modify | 0.0030019 | 0.0030019 | 0.0030019 | 0.0 | 0.01 Other | | 1.679 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 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 : 365790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365790 -215.19641 -215.19641 -7.1370804 59.116824 -39.445113 -41.082952 -215.19641 0 365800 -215.19656 -215.19656 2.8368274 7.5060149 -3.1856134 4.1900806 -215.19656 0 365900 -215.1966 -215.1966 2.0256425 0.89693176 3.1745382 2.0054576 -215.1966 0 366000 -215.1966 -215.1966 0.50209693 0.58801838 0.16156634 0.75670606 -215.1966 0 366100 -215.1966 -215.1966 0.32935312 0.53980566 0.23659065 0.21166306 -215.1966 0 366200 -215.1966 -215.1966 -0.054358171 -0.13424508 -0.024270524 -0.0045589145 -215.1966 0 366300 -215.1966 -215.1966 -0.00030515882 0.021860443 -0.0071974092 -0.01557851 -215.1966 0 366400 -215.1966 -215.1966 0.00036079058 0.00047738027 0.0031423417 -0.0025373502 -215.1966 0 366500 -215.1966 -215.1966 -3.9116597e-08 -1.4078084e-06 -2.5883677e-07 1.5492954e-06 -215.1966 0 366600 -215.1966 -215.1966 9.7829961e-09 1.1413134e-08 8.6284262e-09 9.3074284e-09 -215.1966 0 366700 -215.1966 -215.1966 3.6641276e-08 4.4436923e-08 4.358875e-08 2.1898155e-08 -215.1966 0 366752 -215.1966 -215.1966 1.0438539e-08 8.8438228e-09 8.2512248e-09 1.4220571e-08 -215.1966 0 Loop time of 39.382 on 1 procs for 962 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.196407337 -215.196603126 -215.196603126 Force two-norm initial, final = 0.257046 5.8244e-11 Force max component initial, final = 0.18398 4.42598e-11 Final line search alpha, max atom move = 1 4.42598e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.359 | 36.359 | 36.359 | 0.0 | 92.32 Neigh | 0.50824 | 0.50824 | 0.50824 | 0.0 | 1.29 Comm | 0.62435 | 0.62435 | 0.62435 | 0.0 | 1.59 Output | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.00 Modify | 0.0027633 | 0.0027633 | 0.0027633 | 0.0 | 0.01 Other | | 1.887 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 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 : 366752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366752 -215.1988 -215.1988 -0.7730926 39.46161 -36.121551 -5.6593372 -215.1988 0 366800 -215.19884 -215.19884 0.017625865 0.11711132 0.0079260649 -0.072159784 -215.19884 0 366900 -215.19884 -215.19884 0.038016288 0.11875918 -0.062870754 0.058160438 -215.19884 0 367000 -215.19884 -215.19884 -0.10073951 -0.06888895 -0.021230621 -0.21209897 -215.19884 0 367100 -215.19884 -215.19884 -0.086876811 -0.14028666 -0.1209663 0.00062252653 -215.19884 0 367200 -215.19884 -215.19884 0.032890965 -0.002399728 0.016211771 0.084860852 -215.19884 0 367300 -215.19884 -215.19884 -0.0012562205 -0.00078973982 -0.00025363712 -0.0027252846 -215.19884 0 367400 -215.19884 -215.19884 5.1916134e-05 0.00028142497 0.0026293317 -0.0027550082 -215.19884 0 367500 -215.19884 -215.19884 5.4140371e-06 -1.8391266e-05 3.243043e-06 3.1390334e-05 -215.19884 0 367600 -215.19884 -215.19884 -3.5031818e-06 2.3558043e-06 1.5237023e-06 -1.4389052e-05 -215.19884 0 367700 -215.19884 -215.19884 8.6863543e-08 -1.6371269e-06 -5.6111214e-06 7.508839e-06 -215.19884 0 367788 -215.19884 -215.19884 -1.8541262e-06 -2.4076729e-06 -1.7791515e-06 -1.3755543e-06 -215.19884 0 Loop time of 41.8233 on 1 procs for 1036 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.198803693 -215.198837359 -215.198837359 Force two-norm initial, final = 0.167616 1.02585e-08 Force max component initial, final = 0.122805 7.4913e-09 Final line search alpha, max atom move = 1 7.4913e-09 Iterations, force evaluations = 1036 2071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.289 | 39.289 | 39.289 | 0.0 | 93.94 Neigh | 0.093435 | 0.093435 | 0.093435 | 0.0 | 0.22 Comm | 0.64398 | 0.64398 | 0.64398 | 0.0 | 1.54 Output | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.00 Modify | 0.0028737 | 0.0028737 | 0.0028737 | 0.0 | 0.01 Other | | 1.793 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 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 : 367788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367788 -215.18395 -215.18395 6.627356 16.363663 -30.997102 34.515507 -215.18395 0 367800 -215.18404 -215.18404 -1.4523429 -0.8635048 -4.7545791 1.2610552 -215.18404 0 367900 -215.18407 -215.18407 -0.027214264 -0.038706392 -0.039675482 -0.0032609193 -215.18407 0 368000 -215.18407 -215.18407 -0.0029852991 -0.039541874 0.054279251 -0.023693274 -215.18407 0 368100 -215.18407 -215.18407 -0.0062925204 -0.0054298717 0.0005819512 -0.014029641 -215.18407 0 368200 -215.18407 -215.18407 0.0006739297 0.0010658945 0.00033106796 0.00062482666 -215.18407 0 368300 -215.18407 -215.18407 0.00046274446 0.0010266775 0.00056369079 -0.00020213488 -215.18407 0 368342 -215.18407 -215.18407 -0.00014944724 -0.00042536351 -0.00022177678 0.00019879858 -215.18407 0 Loop time of 22.8381 on 1 procs for 554 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.183947053 -215.184067789 -215.184067789 Force two-norm initial, final = 0.155028 1.66875e-06 Force max component initial, final = 0.107412 1.32369e-06 Final line search alpha, max atom move = 1 1.32369e-06 Iterations, force evaluations = 554 1107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.004 | 21.004 | 21.004 | 0.0 | 91.97 Neigh | 0.44757 | 0.44757 | 0.44757 | 0.0 | 1.96 Comm | 0.3958 | 0.3958 | 0.3958 | 0.0 | 1.73 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.02182 | 0.02182 | 0.02182 | 0.0 | 0.10 Other | | 0.9681 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 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 : 368342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368342 -215.15204 -215.15204 13.67964 -8.7092152 -25.163506 74.911642 -215.15204 0 368400 -215.15249 -215.15249 4.9001502 1.2982565 7.4883245 5.9138694 -215.15249 0 368500 -215.15252 -215.15252 2.4270163 3.0683271 1.1174758 3.095246 -215.15252 0 368600 -215.15253 -215.15253 0.058563861 0.31771142 0.23030966 -0.3723295 -215.15253 0 368700 -215.15253 -215.15253 0.00093016539 -0.0043399304 0.0025096453 0.0046207813 -215.15253 0 368800 -215.15253 -215.15253 -0.0013779322 -0.019468851 0.029138143 -0.013803088 -215.15253 0 368900 -215.15253 -215.15253 -0.0019630282 -0.0009557411 -0.0014155593 -0.0035177844 -215.15253 0 369000 -215.15253 -215.15253 -0.0010928067 -0.0003492685 -0.0037186287 0.00078947709 -215.15253 0 369100 -215.15253 -215.15253 -3.7101258e-06 -9.5835869e-07 -4.6418654e-06 -5.5301533e-06 -215.15253 0 369200 -215.15253 -215.15253 7.0501581e-09 3.4703874e-09 2.0860403e-08 -3.180316e-09 -215.15253 0 369295 -215.15253 -215.15253 -6.1914071e-09 -3.119125e-09 -6.6178623e-09 -8.837234e-09 -215.15253 0 Loop time of 39.852 on 1 procs for 953 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.152043247 -215.152532582 -215.152532582 Force two-norm initial, final = 0.252594 3.62837e-11 Force max component initial, final = 0.233133 2.74991e-11 Final line search alpha, max atom move = 1 2.74991e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.383 | 36.383 | 36.383 | 0.0 | 91.29 Neigh | 1.2688 | 1.2688 | 1.2688 | 0.0 | 3.18 Comm | 0.56814 | 0.56814 | 0.56814 | 0.0 | 1.43 Output | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.00 Modify | 0.0026715 | 0.0026715 | 0.0026715 | 0.0 | 0.01 Other | | 1.629 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369295 -215.10524 -215.10524 20.138414 -31.812019 -18.716719 110.94398 -215.10524 0 369300 -215.1059 -215.1059 -12.171208 2.9235107 -22.770927 -16.666209 -215.1059 0 369400 -215.10628 -215.10628 0.32484983 0.82431081 0.074483533 0.075755144 -215.10628 0 369500 -215.10628 -215.10628 -0.085253887 -0.42690482 0.41076419 -0.23962103 -215.10628 0 369600 -215.10629 -215.10629 -0.0078711884 -0.044720505 0.006060646 0.015046294 -215.10629 0 369700 -215.10629 -215.10629 -0.0013458231 -0.00094795016 -0.0025997825 -0.00048973664 -215.10629 0 369800 -215.10629 -215.10629 -1.1194012e-05 -1.490245e-05 -1.7945936e-05 -7.3365088e-07 -215.10629 0 369900 -215.10629 -215.10629 8.0252121e-06 1.0295719e-05 1.9387336e-05 -5.6074188e-06 -215.10629 0 370000 -215.10629 -215.10629 4.0619753e-08 6.1388999e-08 5.1439391e-08 9.0308678e-09 -215.10629 0 370100 -215.10629 -215.10629 1.1546746e-08 1.9069019e-08 -1.016849e-09 1.6588067e-08 -215.10629 0 370187 -215.10629 -215.10629 -3.4906605e-10 -6.9142986e-10 -6.0165686e-10 2.4588856e-10 -215.10629 0 Loop time of 37.0356 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.105240768 -215.106285198 -215.106285198 Force two-norm initial, final = 0.371532 3.9248e-12 Force max component initial, final = 0.3453 2.15261e-12 Final line search alpha, max atom move = 1 2.15261e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.883 | 33.883 | 33.883 | 0.0 | 91.49 Neigh | 0.94126 | 0.94126 | 0.94126 | 0.0 | 2.54 Comm | 0.54436 | 0.54436 | 0.54436 | 0.0 | 1.47 Output | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.00 Modify | 0.0024931 | 0.0024931 | 0.0024931 | 0.0 | 0.01 Other | | 1.664 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74930 ave 74930 max 74930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74930 Ave neighs/atom = 645.948 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370187 -215.04715 -215.04715 25.586587 -51.422811 -12.546485 140.72906 -215.04715 0 370200 -215.04845 -215.04845 -1.5733896 -9.6326385 1.3026343 3.6098354 -215.04845 0 370300 -215.04875 -215.04875 0.73633325 4.1301878 -0.81888969 -1.1022983 -215.04875 0 370400 -215.04877 -215.04877 -0.13977525 0.019203816 0.23292724 -0.67145682 -215.04877 0 370500 -215.04878 -215.04878 -0.029730136 0.79973532 -0.50026435 -0.38866138 -215.04878 0 370600 -215.04878 -215.04878 0.12515226 0.095646977 -0.041526108 0.32133591 -215.04878 0 370700 -215.04878 -215.04878 0.0025282755 -0.00036828559 0.0038620116 0.0040911006 -215.04878 0 370800 -215.04878 -215.04878 0.0021642733 -0.011146864 0.012304673 0.0053350101 -215.04878 0 370900 -215.04878 -215.04878 -2.0627252e-06 -1.0311887e-07 -0.00011376597 0.00010768091 -215.04878 0 371000 -215.04878 -215.04878 1.9866351e-07 3.4557324e-07 7.6350339e-08 1.7406694e-07 -215.04878 0 371093 -215.04878 -215.04878 1.2794159e-08 9.9349104e-09 7.2688612e-09 2.1178707e-08 -215.04878 0 Loop time of 37.8628 on 1 procs for 906 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.047150666 -215.048777264 -215.048777264 Force two-norm initial, final = 0.47734 7.68202e-11 Force max component initial, final = 0.43806 6.59111e-11 Final line search alpha, max atom move = 1 6.59111e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.152 | 34.152 | 34.152 | 0.0 | 90.20 Neigh | 1.3378 | 1.3378 | 1.3378 | 0.0 | 3.53 Comm | 0.74118 | 0.74118 | 0.74118 | 0.0 | 1.96 Output | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.00 Modify | 0.0024636 | 0.0024636 | 0.0024636 | 0.0 | 0.01 Other | | 1.628 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 107 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371093 -214.98212 -214.98212 28.975878 -65.898038 -7.2892452 160.11492 -214.98212 0 371100 -214.98346 -214.98346 -11.729907 -45.398349 -14.986245 25.194873 -214.98346 0 371200 -214.98415 -214.98415 -0.43422845 0.55136284 -2.0996398 0.2455916 -214.98415 0 371300 -214.98416 -214.98416 0.074515173 -1.3242226 1.8371087 -0.28934053 -214.98416 0 371400 -214.98417 -214.98417 0.53241869 0.39224122 0.90865871 0.29635614 -214.98417 0 371500 -214.98417 -214.98417 0.10032927 0.94483974 0.26257409 -0.90642603 -214.98417 0 371600 -214.98417 -214.98417 0.052847447 0.02263896 0.026434455 0.10946893 -214.98417 0 371700 -214.98417 -214.98417 0.027631721 0.050200134 0.035000971 -0.0023059422 -214.98417 0 371800 -214.98417 -214.98417 0.00102526 0.01445703 0.0027565216 -0.014137772 -214.98417 0 371900 -214.98417 -214.98417 -0.00079898587 -0.000614298 -0.00062434561 -0.001158314 -214.98417 0 372000 -214.98417 -214.98417 5.8025773e-05 3.7268895e-05 -0.00017537744 0.00031218586 -214.98417 0 372100 -214.98417 -214.98417 3.8554378e-07 6.5452837e-06 4.0776842e-06 -9.4663365e-06 -214.98417 0 372200 -214.98417 -214.98417 -7.6713581e-07 -2.3729256e-06 -1.918414e-07 2.6335954e-07 -214.98417 0 372300 -214.98417 -214.98417 -6.570812e-07 -1.0721466e-06 -8.2859382e-07 -7.0503231e-08 -214.98417 0 372400 -214.98417 -214.98417 -9.2253168e-08 -1.3874398e-07 -1.4567784e-07 7.6623175e-09 -214.98417 0 372500 -214.98417 -214.98417 1.6875748e-08 1.7103634e-08 2.1823747e-08 1.1699862e-08 -214.98417 0 372600 -214.98417 -214.98417 -1.3274587e-09 -1.0154151e-09 -2.967913e-09 9.5197988e-13 -214.98417 0 372700 -214.98417 -214.98417 -4.0180422e-09 -3.0570026e-09 -4.7830087e-09 -4.2141153e-09 -214.98417 0 372707 -214.98417 -214.98417 -5.105494e-10 -6.4274684e-10 4.3289544e-10 -1.3217968e-09 -214.98417 0 Loop time of 66.0607 on 1 procs for 1614 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.982120055 -214.984170531 -214.984170531 Force two-norm initial, final = 0.549884 5.00056e-12 Force max component initial, final = 0.49849 4.11428e-12 Final line search alpha, max atom move = 1 4.11428e-12 Iterations, force evaluations = 1614 3227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.975 | 60.975 | 60.975 | 0.0 | 92.30 Neigh | 0.95285 | 0.95285 | 0.95285 | 0.0 | 1.44 Comm | 1.1745 | 1.1745 | 1.1745 | 0.0 | 1.78 Output | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.00 Modify | 0.045086 | 0.045086 | 0.045086 | 0.0 | 0.07 Other | | 2.912 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372707 -214.91448 -214.91448 30.295742 -75.32673 -3.0442262 169.25818 -214.91448 0 372800 -214.91669 -214.91669 -2.250349 -4.6938217 -2.2948641 0.23763866 -214.91669 0 372900 -214.91671 -214.91671 0.11067079 0.34428533 -0.23305853 0.22078558 -214.91671 0 373000 -214.91671 -214.91671 0.20729854 0.19038954 0.30006831 0.13143778 -214.91671 0 373100 -214.91671 -214.91671 0.14752291 0.19376303 0.12540513 0.12340057 -214.91671 0 373200 -214.91671 -214.91671 0.053599068 0.036408503 0.084401142 0.039987557 -214.91671 0 373300 -214.91671 -214.91671 0.048413037 0.10657462 0.035405157 0.0032593398 -214.91671 0 373400 -214.91671 -214.91671 0.0020937648 0.019407755 0.0008832219 -0.014009683 -214.91671 0 373500 -214.91671 -214.91671 -0.00042479871 -0.00018583085 0.00048430936 -0.0015728746 -214.91671 0 373600 -214.91671 -214.91671 -0.0013984909 -0.0014853645 -0.00063995024 -0.0020701579 -214.91671 0 373700 -214.91671 -214.91671 0.00081422332 0.00083129939 0.00067213499 0.00093923558 -214.91671 0 373800 -214.91671 -214.91671 -2.7029462e-07 2.0724709e-05 -2.1908841e-05 3.7324829e-07 -214.91671 0 373900 -214.91671 -214.91671 -5.0529036e-09 -6.5062265e-09 -8.3004033e-09 -3.5208098e-10 -214.91671 0 374000 -214.91671 -214.91671 -4.509981e-09 7.2797261e-09 -9.6710508e-09 -1.1138618e-08 -214.91671 0 374035 -214.91671 -214.91671 1.4185532e-09 1.2022054e-08 2.5190367e-09 -1.0285431e-08 -214.91671 0 Loop time of 54.5933 on 1 procs for 1328 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.914480833 -214.916711697 -214.916711697 Force two-norm initial, final = 0.587645 5.18506e-11 Force max component initial, final = 0.52706 3.74551e-11 Final line search alpha, max atom move = 1 3.74551e-11 Iterations, force evaluations = 1328 2656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.105 | 50.105 | 50.105 | 0.0 | 91.78 Neigh | 1.0689 | 1.0689 | 1.0689 | 0.0 | 1.96 Comm | 0.84722 | 0.84722 | 0.84722 | 0.0 | 1.55 Output | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.00 Modify | 0.0036693 | 0.0036693 | 0.0036693 | 0.0 | 0.01 Other | | 2.568 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 Neighbor list builds = 91 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374035 -214.84815 -214.84815 30.2517 -77.874662 -0.11938511 168.74915 -214.84815 0 374100 -214.85023 -214.85023 0.60209384 1.8663955 -1.7449343 1.6848203 -214.85023 0 374200 -214.8503 -214.8503 -0.89828982 -0.45662051 -0.3659403 -1.8723087 -214.8503 0 374300 -214.8503 -214.8503 -0.37737253 -0.26705506 0.22751577 -1.0925783 -214.8503 0 374400 -214.8503 -214.8503 -0.22956999 -0.23184757 -0.19775738 -0.25910501 -214.8503 0 374500 -214.8503 -214.8503 -0.29178552 -0.40140599 -0.23707323 -0.23687736 -214.8503 0 374600 -214.85031 -214.85031 0.044567829 -0.2947262 0.26969976 0.15872993 -214.85031 0 374700 -214.85031 -214.85031 -0.082735559 -0.06035769 -0.033305088 -0.1545439 -214.85031 0 374800 -214.85031 -214.85031 -0.0073189299 0.057793407 -0.076367833 -0.0033823635 -214.85031 0 374900 -214.85031 -214.85031 -7.279104e-05 -1.2564848e-05 -9.7512761e-05 -0.00010829551 -214.85031 0 374901 -214.85031 -214.85031 0.00043738791 0.00056084486 0.00044538302 0.00030593585 -214.85031 0 Loop time of 36.0082 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.848150034 -214.85030541 -214.85030541 Force two-norm initial, final = 0.589243 2.58649e-06 Force max component initial, final = 0.525587 1.7477e-06 Final line search alpha, max atom move = 1 1.7477e-06 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.665 | 32.665 | 32.665 | 0.0 | 90.72 Neigh | 1.1106 | 1.1106 | 1.1106 | 0.0 | 3.08 Comm | 0.68308 | 0.68308 | 0.68308 | 0.0 | 1.90 Output | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.00 Modify | 0.0023987 | 0.0023987 | 0.0023987 | 0.0 | 0.01 Other | | 1.547 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74950 ave 74950 max 74950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74950 Ave neighs/atom = 646.121 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374901 -214.78636 -214.78636 28.261946 -76.272484 1.8709488 159.18737 -214.78636 0 375000 -214.78823 -214.78823 -3.9482365 -9.8101449 1.1776133 -3.2121779 -214.78823 0 375100 -214.78824 -214.78824 0.42164615 0.22598107 -0.042873381 1.0818308 -214.78824 0 375200 -214.78824 -214.78824 -0.0022144614 -0.055416461 -0.019662527 0.068435603 -214.78824 0 375300 -214.78824 -214.78824 0.0062190656 0.015967196 0.0047093501 -0.0020193487 -214.78824 0 375400 -214.78824 -214.78824 0.0002162284 0.00021231094 0.00011268574 0.00032368852 -214.78824 0 375500 -214.78824 -214.78824 -0.00018868228 -0.00031648848 -8.3407525e-05 -0.00016615082 -214.78824 0 375600 -214.78824 -214.78824 6.7125913e-05 0.00027986073 0.0002140586 -0.0002925416 -214.78824 0 375653 -214.78824 -214.78824 -7.546471e-06 -1.7240894e-05 -1.7410582e-06 -3.6574602e-06 -214.78824 0 Loop time of 31.2248 on 1 procs for 752 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.786363672 -214.788240568 -214.788240568 Force two-norm initial, final = 0.559514 5.53077e-08 Force max component initial, final = 0.495913 5.37357e-08 Final line search alpha, max atom move = 1 5.37357e-08 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.185 | 28.185 | 28.185 | 0.0 | 90.27 Neigh | 1.0535 | 1.0535 | 1.0535 | 0.0 | 3.37 Comm | 0.50502 | 0.50502 | 0.50502 | 0.0 | 1.62 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.00 Modify | 0.0020628 | 0.0020628 | 0.0020628 | 0.0 | 0.01 Other | | 1.479 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375653 -214.73173 -214.73173 25.437568 -69.355961 2.9457395 142.72293 -214.73173 0 375700 -214.73314 -214.73314 -2.6413366 -2.3913237 -1.3436876 -4.1889986 -214.73314 0 375800 -214.7332 -214.7332 0.53447761 0.56627078 0.38864058 0.64852146 -214.7332 0 375900 -214.7332 -214.7332 -0.33171232 -0.70231417 -0.38672278 0.093899983 -214.7332 0 376000 -214.7332 -214.7332 0.0024297292 0.0034718754 0.012758229 -0.0089409167 -214.7332 0 376100 -214.7332 -214.7332 -0.0014253825 -0.0040109098 -0.00051433378 0.000249096 -214.7332 0 376200 -214.7332 -214.7332 -0.00050181403 -0.00073969313 -0.00085924501 9.3496062e-05 -214.7332 0 376300 -214.7332 -214.7332 -2.0865486e-06 0.00019535399 2.9943466e-05 -0.0002315571 -214.7332 0 376364 -214.7332 -214.7332 -4.0420875e-05 -3.8210415e-05 -3.7466688e-05 -4.5585521e-05 -214.7332 0 Loop time of 29.5296 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 = energy tolerance Energy initial, next-to-last, final = -214.73173048 -214.733204818 -214.733204818 Force two-norm initial, final = 0.502926 3.14454e-07 Force max component initial, final = 0.444714 1.42021e-07 Final line search alpha, max atom move = 1 1.42021e-07 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27 | 27 | 27 | 0.0 | 91.44 Neigh | 0.84068 | 0.84068 | 0.84068 | 0.0 | 2.85 Comm | 0.42655 | 0.42655 | 0.42655 | 0.0 | 1.44 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.0020719 | 0.0020719 | 0.0020719 | 0.0 | 0.01 Other | | 1.259 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376364 -214.68621 -214.68621 21.061692 -59.152659 2.8788135 119.45892 -214.68621 0 376400 -214.68717 -214.68717 4.1206427 -6.8098788 7.9262556 11.245551 -214.68717 0 376500 -214.68723 -214.68723 -1.518848 -2.7029613 -1.5067298 -0.34685284 -214.68723 0 376600 -214.68723 -214.68723 0.29271803 0.55225196 0.17109058 0.15481155 -214.68723 0 376700 -214.68723 -214.68723 -0.24820636 -0.30256947 -0.19536738 -0.24668224 -214.68723 0 376800 -214.68723 -214.68723 -0.041577605 -0.042512984 0.0034821019 -0.085701932 -214.68723 0 376900 -214.68723 -214.68723 0.0012570404 0.0013088445 0.0018348662 0.00062741038 -214.68723 0 377000 -214.68723 -214.68723 -2.0927419e-05 9.6716936e-05 8.1110455e-06 -0.00016761024 -214.68723 0 377100 -214.68723 -214.68723 7.6679028e-07 -3.5339019e-05 -3.1876155e-05 6.9515545e-05 -214.68723 0 377200 -214.68723 -214.68723 3.148682e-08 7.7541279e-08 -1.685154e-08 3.3770721e-08 -214.68723 0 377278 -214.68723 -214.68723 9.5200543e-10 1.5332607e-09 -1.9268672e-09 3.2496227e-09 -214.68723 0 Loop time of 37.491 on 1 procs for 914 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.686206545 -214.687231947 -214.687231947 Force two-norm initial, final = 0.4225 1.46e-11 Force max component initial, final = 0.372296 1.01263e-11 Final line search alpha, max atom move = 1 1.01263e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.728 | 34.728 | 34.728 | 0.0 | 92.63 Neigh | 0.68013 | 0.68013 | 0.68013 | 0.0 | 1.81 Comm | 0.6433 | 0.6433 | 0.6433 | 0.0 | 1.72 Output | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.00 Modify | 0.0027726 | 0.0027726 | 0.0027726 | 0.0 | 0.01 Other | | 1.436 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 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 : 377278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377278 -214.65121 -214.65121 15.864697 -46.942822 2.5577413 91.979172 -214.65121 0 377300 -214.65173 -214.65173 6.7213029 17.46608 0.2976667 2.400162 -214.65173 0 377400 -214.65181 -214.65181 1.1545382 1.1684749 0.73064705 1.5644926 -214.65181 0 377500 -214.65181 -214.65181 0.073127272 -0.11149328 0.15006731 0.18080778 -214.65181 0 377600 -214.65181 -214.65181 -0.075807319 -0.20374336 -0.3060136 0.282335 -214.65181 0 377700 -214.65181 -214.65181 0.091346992 -0.033731811 0.17010816 0.13766462 -214.65181 0 377800 -214.65181 -214.65181 0.00076274305 -0.0005452882 0.00079948459 0.0020340328 -214.65181 0 377900 -214.65181 -214.65181 -2.5689968e-05 -5.5377363e-06 -0.00016750566 9.5973493e-05 -214.65181 0 378000 -214.65181 -214.65181 -2.6933069e-09 -8.9377597e-08 9.288094e-08 -1.1583264e-08 -214.65181 0 378094 -214.65181 -214.65181 4.2007189e-09 8.0608772e-08 1.3451283e-07 -2.0251944e-07 -214.65181 0 Loop time of 33.3657 on 1 procs for 816 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.651206042 -214.651813378 -214.651813378 Force two-norm initial, final = 0.327305 7.99564e-10 Force max component initial, final = 0.286701 6.31204e-10 Final line search alpha, max atom move = 1 6.31204e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.744 | 30.744 | 30.744 | 0.0 | 92.14 Neigh | 0.51397 | 0.51397 | 0.51397 | 0.0 | 1.54 Comm | 0.67138 | 0.67138 | 0.67138 | 0.0 | 2.01 Output | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.00 Modify | 0.0025682 | 0.0025682 | 0.0025682 | 0.0 | 0.01 Other | | 1.433 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74810 ave 74810 max 74810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74810 Ave neighs/atom = 644.914 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 : 378094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378094 -214.62769 -214.62769 10.997192 -31.604773 2.0146893 62.581659 -214.62769 0 378100 -214.62787 -214.62787 1.1995466 3.4817036 0.45918967 -0.34225352 -214.62787 0 378200 -214.62796 -214.62796 0.15596784 -2.4840695 1.0705439 1.8814292 -214.62796 0 378300 -214.62796 -214.62796 0.047859601 0.50027328 -0.13114432 -0.22555016 -214.62796 0 378400 -214.62796 -214.62796 0.0093879442 -0.0044581509 0.0029400639 0.02968192 -214.62796 0 378500 -214.62796 -214.62796 0.0038575352 0.0036239685 0.0037749964 0.0041736407 -214.62796 0 378589 -214.62796 -214.62796 7.5729264e-06 -5.9769076e-06 -1.7479737e-05 4.6175423e-05 -214.62796 0 Loop time of 20.3783 on 1 procs for 495 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.627686389 -214.627964969 -214.627964969 Force two-norm initial, final = 0.222219 1.55924e-07 Force max component initial, final = 0.195093 1.4394e-07 Final line search alpha, max atom move = 1 1.4394e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.965 | 18.965 | 18.965 | 0.0 | 93.06 Neigh | 0.37391 | 0.37391 | 0.37391 | 0.0 | 1.83 Comm | 0.31317 | 0.31317 | 0.31317 | 0.0 | 1.54 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0015104 | 0.0015104 | 0.0015104 | 0.0 | 0.01 Other | | 0.7248 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 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 : 378589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378589 -214.61625 -214.61625 5.2273914 -15.631932 1.2219302 30.092177 -214.61625 0 378600 -214.61631 -214.61631 -1.0549392 -1.6882051 -0.79094104 -0.68567136 -214.61631 0 378700 -214.61632 -214.61632 0.28035918 0.58484612 0.86816925 -0.61193783 -214.61632 0 378800 -214.61632 -214.61632 -0.011378236 0.007868394 0.0033005553 -0.045303659 -214.61632 0 378900 -214.61632 -214.61632 -0.016912607 0.046203201 -0.0072590139 -0.089682009 -214.61632 0 378992 -214.61632 -214.61632 -8.6823956e-05 -0.00066410813 0.00019457307 0.00020906319 -214.61632 0 Loop time of 16.3987 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 = -214.616253396 -214.61632341 -214.61632341 Force two-norm initial, final = 0.10765 3.39437e-06 Force max component initial, final = 0.0938179 2.07066e-06 Final line search alpha, max atom move = 1 2.07066e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.288 | 15.288 | 15.288 | 0.0 | 93.23 Neigh | 0.18293 | 0.18293 | 0.18293 | 0.0 | 1.12 Comm | 0.28372 | 0.28372 | 0.28372 | 0.0 | 1.73 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.00 Modify | 0.0012615 | 0.0012615 | 0.0012615 | 0.0 | 0.01 Other | | 0.6422 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 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 : 378992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378992 -214.61719 -214.61719 -0.092335937 1.2166978 0.17570745 -1.6694131 -214.61719 0 379000 -214.61719 -214.61719 0.82381645 -0.072065008 -0.59008493 3.1335993 -214.61719 0 379100 -214.61719 -214.61719 -0.010231703 0.047899498 -0.063194052 -0.015400554 -214.61719 0 379200 -214.61719 -214.61719 -0.074979288 0.066920763 -0.26701102 -0.024847604 -214.61719 0 379300 -214.61719 -214.61719 -0.012416295 -0.092514796 0.053836874 0.0014290377 -214.61719 0 379400 -214.61719 -214.61719 0.0067808851 0.0076551568 0.0059554832 0.0067320153 -214.61719 0 379500 -214.61719 -214.61719 0.013383509 0.017403912 0.0011928554 0.02155376 -214.61719 0 379600 -214.61719 -214.61719 -0.0084001913 -0.0077897825 -0.0095944016 -0.0078163897 -214.61719 0 379700 -214.61719 -214.61719 2.050585e-06 1.2959593e-05 3.6930679e-05 -4.3738518e-05 -214.61719 0 379800 -214.61719 -214.61719 7.4568209e-08 7.9978734e-08 6.8528896e-08 7.5196998e-08 -214.61719 0 379900 -214.61719 -214.61719 -9.2704387e-10 1.9460322e-09 -2.8537874e-09 -1.8733763e-09 -214.61719 0 380000 -214.61719 -214.61719 8.4327555e-10 2.1055795e-09 -1.0267562e-09 1.4510033e-09 -214.61719 0 380100 -214.61719 -214.61719 -3.4801873e-09 -2.9165682e-09 -6.4662871e-09 -1.0577065e-09 -214.61719 0 380144 -214.61719 -214.61719 -1.1267148e-09 2.7545888e-10 -6.3905682e-10 -3.0165465e-09 -214.61719 0 Loop time of 46.2599 on 1 procs for 1152 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.617188292 -214.617194368 -214.617194368 Force two-norm initial, final = 0.00875279 1e-11 Force max component initial, final = 0.00520492 9.40506e-12 Final line search alpha, max atom move = 1 9.40506e-12 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.422 | 43.422 | 43.422 | 0.0 | 93.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.67794 | 0.67794 | 0.67794 | 0.0 | 1.47 Output | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.00 Modify | 0.003453 | 0.003453 | 0.003453 | 0.0 | 0.01 Other | | 2.156 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380144 -214.63048 -214.63048 -5.6885527 17.64159 -0.77779857 -33.929449 -214.63048 0 380200 -214.63056 -214.63056 -2.8100633 -2.8148478 -2.5787399 -3.0366022 -214.63056 0 380300 -214.63056 -214.63056 -0.48895938 -0.67328449 -0.41841177 -0.37518189 -214.63056 0 380400 -214.63057 -214.63057 -0.1124775 0.07827012 -0.20028904 -0.2154136 -214.63057 0 380500 -214.63057 -214.63057 -0.025073781 -0.27486094 0.67210201 -0.47246241 -214.63057 0 380600 -214.63057 -214.63057 -0.0010636021 0.0059398047 -0.0066393279 -0.0024912831 -214.63057 0 380700 -214.63057 -214.63057 -0.00013231374 -0.00012413244 -0.00012560096 -0.00014720782 -214.63057 0 380740 -214.63057 -214.63057 -3.2347459e-05 -4.3579147e-05 -2.2735989e-05 -3.0727241e-05 -214.63057 0 Loop time of 24.0869 on 1 procs for 596 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.630476639 -214.630565867 -214.630565867 Force two-norm initial, final = 0.121326 2.1707e-07 Force max component initial, final = 0.105786 1.35858e-07 Final line search alpha, max atom move = 1 1.35858e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.462 | 22.462 | 22.462 | 0.0 | 93.25 Neigh | 0.19863 | 0.19863 | 0.19863 | 0.0 | 0.82 Comm | 0.52874 | 0.52874 | 0.52874 | 0.0 | 2.20 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.0017991 | 0.0017991 | 0.0017991 | 0.0 | 0.01 Other | | 0.8953 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380740 -214.65577 -214.65577 -11.35492 32.608949 -1.9581707 -64.715538 -214.65577 0 380800 -214.65605 -214.65605 1.57905 0.092678616 -1.8734441 6.5179156 -214.65605 0 380900 -214.65608 -214.65608 -0.068101814 0.58138442 -1.1181932 0.33250337 -214.65608 0 381000 -214.65608 -214.65608 -0.22954577 -0.26247037 -0.0099288422 -0.41623809 -214.65608 0 381100 -214.65608 -214.65608 -0.0021341839 0.0036308817 -0.0097698439 -0.00026358939 -214.65608 0 381200 -214.65608 -214.65608 -5.1500287e-05 -0.00058501062 -0.00065942541 0.0010899352 -214.65608 0 381300 -214.65608 -214.65608 -5.3393951e-06 -5.6353181e-06 -4.5530291e-06 -5.8298382e-06 -214.65608 0 381400 -214.65608 -214.65608 -8.2456782e-09 -2.8149404e-08 -3.7876255e-08 4.1288625e-08 -214.65608 0 381500 -214.65608 -214.65608 1.9275856e-10 4.0647258e-10 7.0471084e-10 -5.3290774e-10 -214.65608 0 381600 -214.65608 -214.65608 5.0443307e-10 -3.4321561e-10 3.8175326e-10 1.4747616e-09 -214.65608 0 381646 -214.65608 -214.65608 -9.1095047e-11 -6.7457975e-10 1.8919781e-11 3.8237482e-10 -214.65608 0 Loop time of 37.0332 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.65576622 -214.656077779 -214.656077779 Force two-norm initial, final = 0.229766 2.68143e-12 Force max component initial, final = 0.201761 2.10271e-12 Final line search alpha, max atom move = 1 2.10271e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.226 | 34.226 | 34.226 | 0.0 | 92.42 Neigh | 0.50742 | 0.50742 | 0.50742 | 0.0 | 1.37 Comm | 0.59649 | 0.59649 | 0.59649 | 0.0 | 1.61 Output | 0.020867 | 0.020867 | 0.020867 | 0.0 | 0.06 Modify | 0.023263 | 0.023263 | 0.023263 | 0.0 | 0.06 Other | | 1.659 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381646 -214.6924 -214.6924 -16.392611 46.829147 -2.6962397 -93.310739 -214.6924 0 381700 -214.69301 -214.69301 -3.2663958 9.2649073 -12.521807 -6.5422874 -214.69301 0 381800 -214.69305 -214.69305 -0.098134685 -0.01062942 0.06506843 -0.34884307 -214.69305 0 381900 -214.69305 -214.69305 -0.096392125 -0.059443288 -0.36205265 0.13231956 -214.69305 0 382000 -214.69305 -214.69305 -0.018224296 -0.017917124 -0.0070759115 -0.029679852 -214.69305 0 382100 -214.69305 -214.69305 -0.022866468 -0.027796118 -0.010868354 -0.029934932 -214.69305 0 382200 -214.69305 -214.69305 0.022103701 0.0094088008 0.031765464 0.025136839 -214.69305 0 382300 -214.69305 -214.69305 -0.0041219577 -0.0042576085 0.0018715752 -0.00997984 -214.69305 0 382400 -214.69305 -214.69305 -0.0012973476 0.00020474431 -0.0019131102 -0.0021836768 -214.69305 0 382500 -214.69305 -214.69305 1.2785119e-05 9.9060511e-06 1.7523477e-05 1.0925829e-05 -214.69305 0 382600 -214.69305 -214.69305 -3.321785e-07 -3.0846445e-07 -9.9914629e-07 3.1107524e-07 -214.69305 0 382700 -214.69305 -214.69305 3.2332434e-10 -6.241781e-10 -2.288734e-10 1.8230245e-09 -214.69305 0 382800 -214.69305 -214.69305 -3.7244823e-10 -4.2816124e-10 -4.4700807e-10 -2.4217536e-10 -214.69305 0 382804 -214.69305 -214.69305 -1.7901311e-10 -2.6982979e-10 -9.7686223e-11 -1.695233e-10 -214.69305 0 Loop time of 47.357 on 1 procs for 1158 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.692402248 -214.693048638 -214.693048638 Force two-norm initial, final = 0.330922 1.82495e-12 Force max component initial, final = 0.290885 8.40924e-13 Final line search alpha, max atom move = 1 8.40924e-13 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.832 | 43.832 | 43.832 | 0.0 | 92.56 Neigh | 0.77949 | 0.77949 | 0.77949 | 0.0 | 1.65 Comm | 0.84289 | 0.84289 | 0.84289 | 0.0 | 1.78 Output | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.00 Modify | 0.0036054 | 0.0036054 | 0.0036054 | 0.0 | 0.01 Other | | 1.898 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74798 ave 74798 max 74798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74798 Ave neighs/atom = 644.81 Neighbor list builds = 64 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 : 382804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382804 -214.73935 -214.73935 -21.012679 58.260527 -2.9725879 -118.32598 -214.73935 0 382900 -214.74038 -214.74038 -1.2859492 -1.2344862 -1.2769313 -1.3464302 -214.74038 0 383000 -214.7404 -214.7404 0.14613828 -1.0326437 1.0120402 0.45901833 -214.7404 0 383100 -214.7404 -214.7404 -0.042345589 -0.015652629 -0.089851561 -0.021532576 -214.7404 0 383200 -214.7404 -214.7404 -0.054725313 -0.17646563 -0.040040965 0.052330654 -214.7404 0 383300 -214.7404 -214.7404 -0.0046375905 -0.0064450765 0.0095282703 -0.016995965 -214.7404 0 383400 -214.7404 -214.7404 -1.639362e-05 -3.0982556e-05 -7.9637734e-06 -1.0234531e-05 -214.7404 0 383500 -214.7404 -214.7404 -4.1871077e-06 5.2192583e-07 -6.3865407e-06 -6.6967084e-06 -214.7404 0 383600 -214.7404 -214.7404 7.8820718e-08 8.8375099e-08 5.7552034e-08 9.0535019e-08 -214.7404 0 383700 -214.7404 -214.7404 1.5590941e-08 -1.6898141e-08 3.6016395e-08 2.7654569e-08 -214.7404 0 383723 -214.7404 -214.7404 -1.2001765e-08 -2.0390716e-08 3.9449291e-09 -1.9559508e-08 -214.7404 0 Loop time of 37.8771 on 1 procs for 919 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.739349506 -214.740403406 -214.740403406 Force two-norm initial, final = 0.418038 9.09978e-11 Force max component initial, final = 0.368818 6.35342e-11 Final line search alpha, max atom move = 1 6.35342e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.034 | 35.034 | 35.034 | 0.0 | 92.49 Neigh | 0.68189 | 0.68189 | 0.68189 | 0.0 | 1.80 Comm | 0.60894 | 0.60894 | 0.60894 | 0.0 | 1.61 Output | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.00 Modify | 0.0028462 | 0.0028462 | 0.0028462 | 0.0 | 0.01 Other | | 1.549 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383723 -214.7951 -214.7951 -25.147898 66.704614 -2.8003346 -139.34797 -214.7951 0 383800 -214.79657 -214.79657 -0.2987692 -0.045353527 -0.074270386 -0.77668368 -214.79657 0 383900 -214.79658 -214.79658 -0.024520316 0.23603716 -0.74208214 0.43248403 -214.79658 0 384000 -214.79659 -214.79659 0.45559196 -0.085229531 0.62749694 0.82450846 -214.79659 0 384100 -214.79659 -214.79659 0.18277727 -0.52467709 0.35958207 0.71342683 -214.79659 0 384200 -214.79659 -214.79659 -0.0032237421 0.032065297 -0.0039037867 -0.037832737 -214.79659 0 384300 -214.79659 -214.79659 0.0041859473 0.025583192 -0.010502023 -0.0025233265 -214.79659 0 384400 -214.79659 -214.79659 0.00053192955 0.0051129014 0.00058205079 -0.0040991636 -214.79659 0 384500 -214.79659 -214.79659 0.0026935914 0.0051141428 0.00015366851 0.0028129629 -214.79659 0 384600 -214.79659 -214.79659 -0.00019847724 -0.0010666832 0.00048593506 -1.4683601e-05 -214.79659 0 384700 -214.79659 -214.79659 -0.00028879028 0.00027187078 -0.00035995467 -0.00077828695 -214.79659 0 384800 -214.79659 -214.79659 4.382645e-05 -7.0413624e-05 -9.1637461e-05 0.00029353044 -214.79659 0 384900 -214.79659 -214.79659 -5.3741087e-08 -1.2790937e-07 -1.206866e-07 8.7372706e-08 -214.79659 0 384961 -214.79659 -214.79659 4.9317696e-08 1.0188194e-07 1.1681835e-07 -7.0747203e-08 -214.79659 0 Loop time of 50.4778 on 1 procs for 1238 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.79510377 -214.796586656 -214.796586656 Force two-norm initial, final = 0.489633 6.15676e-10 Force max component initial, final = 0.434271 3.64019e-10 Final line search alpha, max atom move = 1 3.64019e-10 Iterations, force evaluations = 1238 2475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.085 | 47.085 | 47.085 | 0.0 | 93.28 Neigh | 0.6756 | 0.6756 | 0.6756 | 0.0 | 1.34 Comm | 0.88277 | 0.88277 | 0.88277 | 0.0 | 1.75 Output | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.00 Modify | 0.040442 | 0.040442 | 0.040442 | 0.0 | 0.08 Other | | 1.793 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384961 -214.85762 -214.85762 -26.982383 72.773017 -1.0250849 -152.69508 -214.85762 0 385000 -214.85932 -214.85932 -3.3753926 2.7266442 -4.4751129 -8.3777092 -214.85932 0 385100 -214.85947 -214.85947 -2.9082189 1.3143535 -3.8124681 -6.2265422 -214.85947 0 385200 -214.85947 -214.85947 -0.17468953 -0.43299558 -0.02279758 -0.06827543 -214.85947 0 385300 -214.85947 -214.85947 -0.086981117 0.10691706 -0.14813089 -0.21972952 -214.85947 0 385400 -214.85947 -214.85947 -0.10024257 -0.0098198379 -0.15880977 -0.13209808 -214.85947 0 385500 -214.85947 -214.85947 -0.00032527791 0.00070589818 -0.0041724828 0.0024907509 -214.85947 0 385600 -214.85947 -214.85947 0.00034452055 7.305532e-05 0.00067604756 0.00028445876 -214.85947 0 385700 -214.85947 -214.85947 5.4420703e-07 -3.4155052e-06 5.0388667e-06 9.2596506e-09 -214.85947 0 385800 -214.85947 -214.85947 -4.0310852e-09 4.6890233e-09 -1.19206e-08 -4.8616784e-09 -214.85947 0 385900 -214.85947 -214.85947 2.8285306e-10 3.3925113e-09 -2.0741507e-10 -2.3365371e-09 -214.85947 0 385929 -214.85947 -214.85947 -3.221998e-10 -8.6802117e-10 -1.6284376e-10 6.4265534e-11 -214.85947 0 Loop time of 40.2528 on 1 procs for 968 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.857624468 -214.859470035 -214.859470035 Force two-norm initial, final = 0.536173 2.87953e-12 Force max component initial, final = 0.475772 2.70331e-12 Final line search alpha, max atom move = 1 2.70331e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.477 | 36.477 | 36.477 | 0.0 | 90.62 Neigh | 1.0791 | 1.0791 | 1.0791 | 0.0 | 2.68 Comm | 0.82668 | 0.82668 | 0.82668 | 0.0 | 2.05 Output | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.00 Modify | 0.023357 | 0.023357 | 0.023357 | 0.0 | 0.06 Other | | 1.846 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74962 ave 74962 max 74962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74962 Ave neighs/atom = 646.224 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385929 -214.9242 -214.9242 -28.291495 74.174486 0.99487066 -160.04384 -214.9242 0 386000 -214.92623 -214.92623 -5.2455414 -3.1808683 -6.3894107 -6.1663453 -214.92623 0 386100 -214.92628 -214.92628 -0.41299163 -0.53682809 -0.21020562 -0.49194116 -214.92628 0 386200 -214.92628 -214.92628 -0.22617072 -0.075602609 -0.22527517 -0.37763439 -214.92628 0 386300 -214.92628 -214.92628 -0.097184599 0.30212837 -0.32474903 -0.26893313 -214.92628 0 386400 -214.92628 -214.92628 0.0010462786 0.0044483532 -0.0052823086 0.0039727913 -214.92628 0 386500 -214.92628 -214.92628 0.0081066599 -0.0028045796 0.0093401892 0.01778437 -214.92628 0 386600 -214.92628 -214.92628 0.00010859274 0.00074553653 0.00055719414 -0.00097695245 -214.92628 0 386700 -214.92628 -214.92628 3.58881e-07 1.710489e-05 -1.6502356e-05 4.7410874e-07 -214.92628 0 386752 -214.92628 -214.92628 -6.7675957e-09 2.4212724e-08 -1.0295915e-07 5.8443636e-08 -214.92628 0 Loop time of 33.9465 on 1 procs for 823 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.924199569 -214.926281658 -214.926281658 Force two-norm initial, final = 0.559277 3.7959e-10 Force max component initial, final = 0.498565 3.20697e-10 Final line search alpha, max atom move = 1 3.20697e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.138 | 31.138 | 31.138 | 0.0 | 91.73 Neigh | 0.69816 | 0.69816 | 0.69816 | 0.0 | 2.06 Comm | 0.6709 | 0.6709 | 0.6709 | 0.0 | 1.98 Output | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.00 Modify | 0.0025733 | 0.0025733 | 0.0025733 | 0.0 | 0.01 Other | | 1.436 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386752 -214.99149 -214.99149 -28.86706 70.27045 3.5520649 -160.42369 -214.99149 0 386800 -214.9935 -214.9935 -0.86124777 -0.46593564 3.9428836 -6.0606913 -214.9935 0 386900 -214.99362 -214.99362 -1.5159131 -0.76576773 -1.6528177 -2.1291537 -214.99362 0 387000 -214.99362 -214.99362 -0.053994789 -0.094102795 0.030026005 -0.097907577 -214.99362 0 387100 -214.99362 -214.99362 -0.11317244 -0.03887524 -0.10303852 -0.19760356 -214.99362 0 387200 -214.99362 -214.99362 0.0010645176 0.004469031 -0.00059106915 -0.00068440899 -214.99362 0 387300 -214.99362 -214.99362 0.00049939366 0.0011887003 0.00086469275 -0.00055521202 -214.99362 0 387400 -214.99362 -214.99362 0.000105826 -0.00047064873 0.00050024668 0.00028788005 -214.99362 0 387500 -214.99362 -214.99362 -3.4164458e-05 -1.7889734e-05 -1.5092474e-05 -6.9511165e-05 -214.99362 0 387600 -214.99362 -214.99362 1.207422e-05 1.0877748e-05 1.0944898e-05 1.4400013e-05 -214.99362 0 387700 -214.99362 -214.99362 -6.1461072e-06 -7.7823e-06 -8.02722e-06 -2.6288015e-06 -214.99362 0 387800 -214.99362 -214.99362 2.901013e-06 5.4728192e-06 5.5480253e-06 -2.3178055e-06 -214.99362 0 387879 -214.99362 -214.99362 2.4009336e-09 -4.8627389e-09 1.8465905e-08 -6.4003658e-09 -214.99362 0 Loop time of 46.5316 on 1 procs for 1127 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -214.991490163 -214.993619089 -214.993619089 Force two-norm initial, final = 0.555488 1.33269e-09 Force max component initial, final = 0.499641 3.23101e-10 Final line search alpha, max atom move = 0.5 1.61551e-10 Iterations, force evaluations = 1127 2253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.589 | 42.589 | 42.589 | 0.0 | 91.53 Neigh | 1.1811 | 1.1811 | 1.1811 | 0.0 | 2.54 Comm | 0.89309 | 0.89309 | 0.89309 | 0.0 | 1.92 Output | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.00 Modify | 0.044194 | 0.044194 | 0.044194 | 0.0 | 0.09 Other | | 1.823 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387879 -215.05558 -215.05558 -26.780462 61.426389 7.9690086 -149.73678 -215.05558 0 387900 -215.05726 -215.05726 1.7490799 1.6447853 5.2265204 -1.6240661 -215.05726 0 388000 -215.0575 -215.0575 -0.34850964 -1.8072797 -0.64863713 1.4103879 -215.0575 0 388100 -215.0575 -215.0575 -0.097053315 -0.32924794 -0.20816844 0.24625643 -215.0575 0 388200 -215.0575 -215.0575 -0.14383756 0.075830804 0.09628918 -0.60363266 -215.0575 0 388300 -215.0575 -215.0575 0.26955496 0.31191322 0.25900109 0.23775058 -215.0575 0 388400 -215.0575 -215.0575 -0.0043767643 0.00088064591 -0.0089285839 -0.005082355 -215.0575 0 388500 -215.0575 -215.0575 -0.022875449 -0.013142296 -0.030749793 -0.024734257 -215.0575 0 388600 -215.0575 -215.0575 -6.3267699e-05 -0.0023586163 0.0023452966 -0.00017648341 -215.0575 0 388700 -215.0575 -215.0575 -8.9773957e-05 -0.00014941184 -0.00010510733 -1.48027e-05 -215.0575 0 388800 -215.0575 -215.0575 -2.5119884e-05 -3.4961354e-05 -2.7916226e-05 -1.2482072e-05 -215.0575 0 388900 -215.0575 -215.0575 -4.3781998e-05 -5.2561922e-05 -4.397908e-05 -3.4804992e-05 -215.0575 0 389000 -215.0575 -215.0575 5.4758919e-08 -1.0238613e-06 -1.2513457e-06 2.4394838e-06 -215.0575 0 389060 -215.0575 -215.0575 -1.5577009e-08 2.4914167e-09 -3.0881615e-08 -1.834083e-08 -215.0575 0 Loop time of 48.5547 on 1 procs for 1181 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.055584871 -215.057502277 -215.057502277 Force two-norm initial, final = 0.514159 1.15105e-10 Force max component initial, final = 0.466257 9.61473e-11 Final line search alpha, max atom move = 1 9.61473e-11 Iterations, force evaluations = 1181 2361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.827 | 44.827 | 44.827 | 0.0 | 92.32 Neigh | 0.91749 | 0.91749 | 0.91749 | 0.0 | 1.89 Comm | 0.88404 | 0.88404 | 0.88404 | 0.0 | 1.82 Output | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.00 Modify | 0.024033 | 0.024033 | 0.024033 | 0.0 | 0.05 Other | | 1.901 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389060 -215.11219 -215.11219 -23.557903 46.973503 12.588296 -130.23551 -215.11219 0 389100 -215.11352 -215.11352 -1.0655197 8.0557158 -5.0679935 -6.1842814 -215.11352 0 389200 -215.11367 -215.11367 0.13739354 -0.053209283 0.27045304 0.19493685 -215.11367 0 389300 -215.11367 -215.11367 0.22677413 0.19589442 0.48223265 0.0021953278 -215.11367 0 389400 -215.11367 -215.11367 0.25595492 0.30616978 0.43415393 0.027541046 -215.11367 0 389500 -215.11367 -215.11367 -0.021768775 -0.022615991 -0.015598181 -0.027092154 -215.11367 0 389600 -215.11367 -215.11367 0.0071088537 0.0022955501 -0.0091338411 0.028164852 -215.11367 0 389617 -215.11367 -215.11367 0.009658189 0.0048764488 0.011756412 0.012341707 -215.11367 0 Loop time of 23.6992 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.112185053 -215.113672294 -215.113672294 Force two-norm initial, final = 0.441435 5.64436e-05 Force max component initial, final = 0.405454 3.84306e-05 Final line search alpha, max atom move = 1 3.84306e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.838 | 20.838 | 20.838 | 0.0 | 87.93 Neigh | 1.263 | 1.263 | 1.263 | 0.0 | 5.33 Comm | 0.45942 | 0.45942 | 0.45942 | 0.0 | 1.94 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.0017433 | 0.0017433 | 0.0017433 | 0.0 | 0.01 Other | | 1.137 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389617 -215.1571 -215.1571 -18.444075 28.077696 18.883507 -102.29343 -215.1571 0 389700 -215.15801 -215.15801 2.1383765 -1.7195319 -2.560999 10.69566 -215.15801 0 389800 -215.15803 -215.15803 -0.4144524 0.45696824 -1.352757 -0.34756845 -215.15803 0 389900 -215.15803 -215.15803 -0.15818428 -0.083076718 -0.55362344 0.16214733 -215.15803 0 390000 -215.15803 -215.15803 0.033839029 -0.00087125728 0.1299865 -0.027598155 -215.15803 0 390100 -215.15803 -215.15803 -0.0011080079 -8.8727722e-05 -0.00036629007 -0.0028690059 -215.15803 0 390200 -215.15803 -215.15803 8.9517029e-05 0.00010494153 0.00019045846 -2.6848902e-05 -215.15803 0 390300 -215.15803 -215.15803 6.8482e-06 2.1665105e-06 6.3911236e-06 1.1986966e-05 -215.15803 0 390400 -215.15803 -215.15803 1.3923066e-07 1.3659248e-07 1.1990561e-07 1.6119388e-07 -215.15803 0 390500 -215.15803 -215.15803 -1.055307e-09 4.6530519e-09 -1.304975e-08 5.2307766e-09 -215.15803 0 390570 -215.15803 -215.15803 7.966715e-10 3.0826818e-09 -1.1554403e-09 4.6277298e-10 -215.15803 0 Loop time of 39.4119 on 1 procs for 953 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.157095362 -215.158028396 -215.158028396 Force two-norm initial, final = 0.342372 1.13376e-11 Force max component initial, final = 0.318412 9.59297e-12 Final line search alpha, max atom move = 1 9.59297e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.792 | 35.792 | 35.792 | 0.0 | 90.82 Neigh | 1.0271 | 1.0271 | 1.0271 | 0.0 | 2.61 Comm | 0.72527 | 0.72527 | 0.72527 | 0.0 | 1.84 Output | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.00 Modify | 0.056063 | 0.056063 | 0.056063 | 0.0 | 0.14 Other | | 1.81 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390570 -215.18686 -215.18686 -11.942896 5.5608335 25.380375 -66.769896 -215.18686 0 390600 -215.18722 -215.18722 -2.1389473 -3.5198044 -1.296679 -1.6003585 -215.18722 0 390700 -215.18727 -215.18727 -0.17279603 -0.36975088 -1.3741044 1.2254672 -215.18727 0 390800 -215.18727 -215.18727 0.33945371 0.28318937 0.13899965 0.59617213 -215.18727 0 390900 -215.18727 -215.18727 0.0063066555 0.13327211 0.20487935 -0.31923149 -215.18727 0 391000 -215.18727 -215.18727 0.019281858 0.019273592 0.1088527 -0.070280721 -215.18727 0 391100 -215.18727 -215.18727 -0.0025471198 4.0469516e-05 -0.0010960303 -0.0065857987 -215.18727 0 391186 -215.18727 -215.18727 -0.00053761392 -0.00045476126 -0.00089696351 -0.00026111697 -215.18727 0 Loop time of 25.6655 on 1 procs for 616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.186863338 -215.187274739 -215.187274739 Force two-norm initial, final = 0.227656 4.74684e-06 Force max component initial, final = 0.207811 2.79123e-06 Final line search alpha, max atom move = 1 2.79123e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.149 | 23.149 | 23.149 | 0.0 | 90.19 Neigh | 0.775 | 0.775 | 0.775 | 0.0 | 3.02 Comm | 0.58357 | 0.58357 | 0.58357 | 0.0 | 2.27 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.0018349 | 0.0018349 | 0.0018349 | 0.0 | 0.01 Other | | 1.156 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 72 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391186 -215.19951 -215.19951 -5.31302 -18.953034 31.542403 -28.52843 -215.19951 0 391200 -215.19958 -215.19958 5.9962257 6.6063693 7.4129258 3.9693819 -215.19958 0 391300 -215.1996 -215.1996 0.057099286 0.081622174 -0.39284319 0.48251887 -215.1996 0 391400 -215.1996 -215.1996 0.37505157 0.089178072 0.42511567 0.61086097 -215.1996 0 391500 -215.1996 -215.1996 0.27315233 0.10492443 0.28971956 0.424813 -215.1996 0 391600 -215.1996 -215.1996 -0.047801077 -0.070150907 -0.14197518 0.068722854 -215.1996 0 391700 -215.1996 -215.1996 -0.028019967 -0.043448773 -0.0070558997 -0.03355523 -215.1996 0 391800 -215.1996 -215.1996 -3.5866955e-05 3.8190254e-05 7.1383974e-05 -0.00021717509 -215.1996 0 391900 -215.1996 -215.1996 7.0772566e-06 3.3197488e-06 4.4078724e-06 1.3504149e-05 -215.1996 0 392000 -215.1996 -215.1996 -1.2280019e-06 -1.4460303e-06 1.8325963e-05 -2.0563939e-05 -215.1996 0 392100 -215.1996 -215.1996 -3.1329801e-09 -4.6868836e-09 -1.2056589e-08 7.3445325e-09 -215.1996 0 392123 -215.1996 -215.1996 9.8911253e-09 1.3761475e-08 1.0462833e-08 5.4490684e-09 -215.1996 0 Loop time of 38.2462 on 1 procs for 937 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.19951118 -215.199601366 -215.199601366 Force two-norm initial, final = 0.146349 6.75497e-11 Force max component initial, final = 0.0981631 4.28291e-11 Final line search alpha, max atom move = 1 4.28291e-11 Iterations, force evaluations = 937 1873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.79 | 35.79 | 35.79 | 0.0 | 93.58 Neigh | 0.51608 | 0.51608 | 0.51608 | 0.0 | 1.35 Comm | 0.55024 | 0.55024 | 0.55024 | 0.0 | 1.44 Output | 0.021064 | 0.021064 | 0.021064 | 0.0 | 0.06 Modify | 0.039618 | 0.039618 | 0.039618 | 0.0 | 0.10 Other | | 1.329 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 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 : 392123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392123 -215.19499 -215.19499 1.8179234 -42.45973 37.003967 10.909533 -215.19499 0 392200 -215.19504 -215.19504 -0.39326472 -0.37131679 0.10234313 -0.9108205 -215.19504 0 392300 -215.19504 -215.19504 -0.44955975 -0.87837287 -0.22725401 -0.24305238 -215.19504 0 392400 -215.19504 -215.19504 -0.12350345 -0.27502751 -0.18134712 0.085864282 -215.19504 0 392500 -215.19504 -215.19504 -0.026442556 -0.045871613 -0.010738558 -0.022717497 -215.19504 0 392600 -215.19504 -215.19504 -0.0043262702 -0.010947838 -0.0015214847 -0.00050948779 -215.19504 0 392621 -215.19504 -215.19504 0.0010459711 0.00063396198 0.0046160832 -0.0021121318 -215.19504 0 Loop time of 20.2114 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 = -215.19499458 -215.195038179 -215.195038179 Force two-norm initial, final = 0.178837 1.61386e-05 Force max component initial, final = 0.132135 1.43629e-05 Final line search alpha, max atom move = 1 1.43629e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.881 | 18.881 | 18.881 | 0.0 | 93.42 Neigh | 0.13378 | 0.13378 | 0.13378 | 0.0 | 0.66 Comm | 0.19588 | 0.19588 | 0.19588 | 0.0 | 0.97 Output | 0.020672 | 0.020672 | 0.020672 | 0.0 | 0.10 Modify | 0.021938 | 0.021938 | 0.021938 | 0.0 | 0.11 Other | | 0.958 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 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 : 392621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392621 -215.17523 -215.17523 8.2067407 -62.098688 40.268529 46.45038 -215.17523 0 392700 -215.17546 -215.17546 0.4941968 1.1595798 0.57735782 -0.25434724 -215.17546 0 392800 -215.17546 -215.17546 0.20059146 0.14085753 0.319843 0.14107384 -215.17546 0 392900 -215.17546 -215.17546 -0.082512297 -0.070683237 -0.15589003 -0.02096362 -215.17546 0 393000 -215.17546 -215.17546 3.6622488e-05 0.00098984429 -0.00049679197 -0.00038318485 -215.17546 0 393078 -215.17546 -215.17546 9.4621551e-07 3.2388261e-07 1.4920717e-06 1.0226923e-06 -215.17546 0 Loop time of 18.9835 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.1752296 -215.175464804 -215.175464804 Force two-norm initial, final = 0.273815 1.09716e-07 Force max component initial, final = 0.193253 2.83194e-08 Final line search alpha, max atom move = 1 2.83194e-08 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.218 | 17.218 | 17.218 | 0.0 | 90.70 Neigh | 0.62158 | 0.62158 | 0.62158 | 0.0 | 3.27 Comm | 0.27722 | 0.27722 | 0.27722 | 0.0 | 1.46 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0013468 | 0.0013468 | 0.0013468 | 0.0 | 0.01 Other | | 0.8654 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 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 : 393078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393078 -215.14363 -215.14363 13.424511 -76.394346 41.942573 74.725307 -215.14363 0 393100 -215.14408 -215.14408 3.6220155 -0.82957745 3.0544722 8.6411518 -215.14408 0 393200 -215.14416 -215.14416 -0.34525716 -1.0228299 0.80025369 -0.8131953 -215.14416 0 393300 -215.14416 -215.14416 0.061761156 0.10337929 -0.34008714 0.42199131 -215.14416 0 393400 -215.14416 -215.14416 -0.14368634 -0.24584586 -0.086946229 -0.098266947 -215.14416 0 393500 -215.14416 -215.14416 -0.01768474 -0.016069705 -0.04292846 0.0059439441 -215.14416 0 393600 -215.14416 -215.14416 -3.6356173e-05 -0.00055646248 0.00012979419 0.00031759977 -215.14416 0 393624 -215.14416 -215.14416 3.448548e-06 0.00016033223 -0.00023677603 8.678945e-05 -215.14416 0 Loop time of 22.7566 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.143628801 -215.144163829 -215.144163829 Force two-norm initial, final = 0.360848 9.49369e-07 Force max component initial, final = 0.237754 7.36802e-07 Final line search alpha, max atom move = 1 7.36802e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.757 | 20.757 | 20.757 | 0.0 | 91.21 Neigh | 0.64588 | 0.64588 | 0.64588 | 0.0 | 2.84 Comm | 0.49356 | 0.49356 | 0.49356 | 0.0 | 2.17 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.0016637 | 0.0016637 | 0.0016637 | 0.0 | 0.01 Other | | 0.8585 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74766 ave 74766 max 74766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74766 Ave neighs/atom = 644.534 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393624 -215.11282 -215.11282 13.581841 -2.3952847 -30.179 73.319809 -215.11282 0 393700 -215.11326 -215.11326 -2.7419837 -3.4669564 -4.8633065 0.10431192 -215.11326 0 393800 -215.11327 -215.11327 -0.074850981 -0.11835212 0.28344321 -0.38964404 -215.11327 0 393900 -215.11327 -215.11327 0.65205621 0.74680678 0.98988109 0.21948076 -215.11327 0 394000 -215.11328 -215.11328 0.41912952 0.88547441 -0.52796847 0.89988263 -215.11328 0 394100 -215.11328 -215.11328 0.018585777 0.076609758 -0.012144956 -0.0087074717 -215.11328 0 394200 -215.11328 -215.11328 0.0049185904 0.0093151811 0.0045847101 0.00085588016 -215.11328 0 394300 -215.11328 -215.11328 -1.3626708e-06 -2.0651822e-05 2.1122196e-05 -4.5583864e-06 -215.11328 0 394400 -215.11328 -215.11328 -8.4470527e-08 -1.5205869e-07 -7.5725236e-08 -2.5627659e-08 -215.11328 0 394500 -215.11328 -215.11328 -2.4396499e-09 -2.5318315e-09 -2.5978721e-09 -2.1892461e-09 -215.11328 0 394600 -215.11328 -215.11328 -4.8022338e-09 -5.4166624e-09 -3.8824057e-09 -5.1076334e-09 -215.11328 0 394700 -215.11328 -215.11328 3.3464866e-09 -1.6916956e-10 5.1810858e-09 5.0275434e-09 -215.11328 0 394764 -215.11328 -215.11328 -1.4334721e-09 -1.8139021e-09 -1.3485381e-09 -1.1379761e-09 -215.11328 0 Loop time of 46.6883 on 1 procs for 1140 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.112818317 -215.113277238 -215.113277238 Force two-norm initial, final = 0.251775 8.40342e-12 Force max component initial, final = 0.228205 5.64622e-12 Final line search alpha, max atom move = 1 5.64622e-12 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.462 | 43.462 | 43.462 | 0.0 | 93.09 Neigh | 0.66197 | 0.66197 | 0.66197 | 0.0 | 1.42 Comm | 0.73168 | 0.73168 | 0.73168 | 0.0 | 1.57 Output | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.00 Modify | 0.0034957 | 0.0034957 | 0.0034957 | 0.0 | 0.01 Other | | 1.828 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74770 ave 74770 max 74770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74770 Ave neighs/atom = 644.569 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 : 394764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394764 -215.06834 -215.06834 19.392731 -83.698064 34.647361 107.2289 -215.06834 0 394800 -215.06926 -215.06926 2.5474371 2.3351893 1.5758708 3.7312511 -215.06926 0 394900 -215.06933 -215.06933 1.8055529 1.4479169 2.3618989 1.6068429 -215.06933 0 395000 -215.06933 -215.06933 -0.088321501 -0.071285923 0.080943318 -0.2746219 -215.06933 0 395100 -215.06933 -215.06933 -0.40850319 -0.56775774 -0.83090473 0.1731529 -215.06933 0 395200 -215.06933 -215.06933 0.0013267826 -0.0018939955 -1.0510559e-05 0.0058848538 -215.06933 0 395222 -215.06933 -215.06933 0.01815005 -0.0065251372 0.033149585 0.027825701 -215.06933 0 Loop time of 19.222 on 1 procs for 458 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.068342583 -215.069334088 -215.069334088 Force two-norm initial, final = 0.442729 0.000136558 Force max component initial, final = 0.333776 0.00010318 Final line search alpha, max atom move = 1 0.00010318 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.463 | 17.463 | 17.463 | 0.0 | 90.85 Neigh | 0.70673 | 0.70673 | 0.70673 | 0.0 | 3.68 Comm | 0.34139 | 0.34139 | 0.34139 | 0.0 | 1.78 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0014238 | 0.0014238 | 0.0014238 | 0.0 | 0.01 Other | | 0.7095 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74702 ave 74702 max 74702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74702 Ave neighs/atom = 643.983 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 : 395222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395222 -215.02181 -215.02181 20.665772 -85.034642 33.152859 113.8791 -215.02181 0 395300 -215.02288 -215.02288 1.6468993 -4.3592707 4.9354197 4.364549 -215.02288 0 395400 -215.02289 -215.02289 -0.12071624 -0.49894474 -0.067460529 0.20425656 -215.02289 0 395500 -215.0229 -215.0229 -0.64051151 -0.064419332 -0.067036235 -1.790079 -215.0229 0 395600 -215.0229 -215.0229 0.1144504 0.25665489 0.011442149 0.075254156 -215.0229 0 395700 -215.0229 -215.0229 -0.00073415489 -0.0011304605 -0.0008594609 -0.00021254328 -215.0229 0 395800 -215.0229 -215.0229 -2.0745341e-05 -2.3226064e-05 -1.3737218e-05 -2.527274e-05 -215.0229 0 395821 -215.0229 -215.0229 1.2602106e-05 8.4744182e-06 1.4065048e-05 1.5266852e-05 -215.0229 0 Loop time of 24.9533 on 1 procs for 599 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.021811766 -215.022901447 -215.022901447 Force two-norm initial, final = 0.460568 7.68016e-08 Force max component initial, final = 0.354521 4.75201e-08 Final line search alpha, max atom move = 1 4.75201e-08 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.638 | 22.638 | 22.638 | 0.0 | 90.72 Neigh | 0.69873 | 0.69873 | 0.69873 | 0.0 | 2.80 Comm | 0.44356 | 0.44356 | 0.44356 | 0.0 | 1.78 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.0018334 | 0.0018334 | 0.0018334 | 0.0 | 0.01 Other | | 1.171 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395821 -214.97674 -214.97674 20.376596 -81.153769 30.26161 112.02195 -214.97674 0 395900 -214.97774 -214.97774 -0.74731447 -1.086512 0.2745561 -1.4299875 -214.97774 0 396000 -214.97775 -214.97775 0.2253255 0.22111747 0.47720749 -0.022348447 -214.97775 0 396100 -214.97776 -214.97776 0.16818726 0.51884365 -0.012234281 -0.0020475806 -214.97776 0 396200 -214.97776 -214.97776 -0.00066359592 -0.0034062307 -0.0034148181 0.004830261 -214.97776 0 396300 -214.97776 -214.97776 8.8423907e-05 4.4944568e-05 0.00014958619 7.0740966e-05 -214.97776 0 396400 -214.97776 -214.97776 -1.250071e-07 -4.8497111e-07 1.0504715e-07 4.9026662e-09 -214.97776 0 396406 -214.97776 -214.97776 -7.0850935e-08 -9.4921638e-07 -5.4800415e-07 1.2846677e-06 -214.97776 0 Loop time of 24.391 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.976735825 -214.977756771 -214.977756771 Force two-norm initial, final = 0.446977 5.40765e-09 Force max component initial, final = 0.348788 3.99931e-09 Final line search alpha, max atom move = 1 3.99931e-09 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.095 | 22.095 | 22.095 | 0.0 | 90.58 Neigh | 0.74251 | 0.74251 | 0.74251 | 0.0 | 3.04 Comm | 0.38928 | 0.38928 | 0.38928 | 0.0 | 1.60 Output | 0.020736 | 0.020736 | 0.020736 | 0.0 | 0.09 Modify | 0.0018065 | 0.0018065 | 0.0018065 | 0.0 | 0.01 Other | | 1.142 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74690 ave 74690 max 74690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74690 Ave neighs/atom = 643.879 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396406 -214.93621 -214.93621 18.061875 -72.371908 25.962568 100.59496 -214.93621 0 396500 -214.93701 -214.93701 -2.1351357 -2.6345753 -0.39805092 -3.3727809 -214.93701 0 396600 -214.93703 -214.93703 0.029815359 -0.035004571 -0.30306924 0.42751989 -214.93703 0 396700 -214.93703 -214.93703 -0.01407396 0.13937997 -0.12792102 -0.05368083 -214.93703 0 396800 -214.93703 -214.93703 0.012834949 0.031335295 0.0072792973 -0.00010974383 -214.93703 0 396900 -214.93703 -214.93703 -0.0076183206 0.033021245 -0.027762829 -0.028113378 -214.93703 0 397000 -214.93703 -214.93703 0.0010010243 -0.00015679242 -0.00013702949 0.0032968948 -214.93703 0 397017 -214.93703 -214.93703 0.00064770143 0.00078045355 0.00083853955 0.00032411119 -214.93703 0 Loop time of 25.443 on 1 procs for 611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.936209333 -214.937029191 -214.937029191 Force two-norm initial, final = 0.399816 4.39645e-06 Force max component initial, final = 0.313253 2.6112e-06 Final line search alpha, max atom move = 1 2.6112e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.09 | 23.09 | 23.09 | 0.0 | 90.75 Neigh | 0.71461 | 0.71461 | 0.71461 | 0.0 | 2.81 Comm | 0.41301 | 0.41301 | 0.41301 | 0.0 | 1.62 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.022264 | 0.022264 | 0.022264 | 0.0 | 0.09 Other | | 1.203 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74666 ave 74666 max 74666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74666 Ave neighs/atom = 643.672 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397017 -214.90263 -214.90263 15.444118 -58.810289 20.691024 84.45162 -214.90263 0 397100 -214.90319 -214.90319 0.36432138 0.80506876 -1.1333895 1.4212849 -214.90319 0 397200 -214.90319 -214.90319 0.14882543 -0.10638318 -0.13279547 0.68565495 -214.90319 0 397300 -214.9032 -214.9032 -0.27737214 -0.63403238 -0.17550891 -0.022575128 -214.9032 0 397400 -214.9032 -214.9032 0.32758585 0.77604232 0.58960414 -0.38288893 -214.9032 0 397500 -214.9032 -214.9032 0.079553046 -0.21586433 -0.011999149 0.46652262 -214.9032 0 397600 -214.9032 -214.9032 0.038069551 0.04893379 0.054614454 0.010660408 -214.9032 0 397700 -214.9032 -214.9032 -0.025694003 -0.048494898 0.046128281 -0.074715392 -214.9032 0 397800 -214.9032 -214.9032 -4.3425007e-05 -0.00061749502 0.0001595064 0.0003277136 -214.9032 0 397900 -214.9032 -214.9032 -1.2469603e-05 -1.7855894e-05 -2.4134379e-05 4.5814651e-06 -214.9032 0 398000 -214.9032 -214.9032 -3.2818293e-07 3.5585109e-06 -4.1077915e-06 -4.3526825e-07 -214.9032 0 398100 -214.9032 -214.9032 8.615303e-08 6.0173766e-08 -7.4857047e-08 2.7314237e-07 -214.9032 0 398200 -214.9032 -214.9032 4.7148786e-09 8.3070206e-09 1.5684597e-09 4.2691554e-09 -214.9032 0 398291 -214.9032 -214.9032 1.2381378e-09 1.5859591e-09 2.0304702e-09 9.7984274e-11 -214.9032 0 Loop time of 52.0758 on 1 procs for 1274 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.902633275 -214.903198202 -214.903198202 Force two-norm initial, final = 0.331533 9.2753e-12 Force max component initial, final = 0.263016 6.32373e-12 Final line search alpha, max atom move = 1 6.32373e-12 Iterations, force evaluations = 1274 2548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.39 | 48.39 | 48.39 | 0.0 | 92.92 Neigh | 0.58927 | 0.58927 | 0.58927 | 0.0 | 1.13 Comm | 0.77531 | 0.77531 | 0.77531 | 0.0 | 1.49 Output | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.00 Modify | 0.0039239 | 0.0039239 | 0.0039239 | 0.0 | 0.01 Other | | 2.316 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74566 ave 74566 max 74566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74566 Ave neighs/atom = 642.81 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 : 398291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398291 -214.87777 -214.87777 10.853356 -44.398953 14.853689 62.105331 -214.87777 0 398300 -214.87799 -214.87799 -24.164828 -34.588741 -6.2705269 -31.635217 -214.87799 0 398400 -214.87807 -214.87807 0.20223248 0.60842333 0.037594837 -0.039320743 -214.87807 0 398500 -214.87808 -214.87808 0.025740384 -0.1676068 0.062261937 0.18256602 -214.87808 0 398600 -214.87808 -214.87808 0.021291125 -0.042383663 -0.039854378 0.14611142 -214.87808 0 398700 -214.87808 -214.87808 0.0087116873 0.015575563 0.0041505528 0.0064089464 -214.87808 0 398800 -214.87808 -214.87808 0.0066521204 0.003055995 0.0058233819 0.011076984 -214.87808 0 398830 -214.87808 -214.87808 -0.0018704781 -0.0019815443 -0.0016561889 -0.001973701 -214.87808 0 Loop time of 22.2367 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 = -214.877766844 -214.878076151 -214.878076151 Force two-norm initial, final = 0.245677 1.43918e-05 Force max component initial, final = 0.193442 6.17342e-06 Final line search alpha, max atom move = 1 6.17342e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.47 | 20.47 | 20.47 | 0.0 | 92.05 Neigh | 0.41098 | 0.41098 | 0.41098 | 0.0 | 1.85 Comm | 0.41693 | 0.41693 | 0.41693 | 0.0 | 1.87 Output | 0.020838 | 0.020838 | 0.020838 | 0.0 | 0.09 Modify | 0.0016074 | 0.0016074 | 0.0016074 | 0.0 | 0.01 Other | | 0.9167 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 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 : 398830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398830 -214.86278 -214.86278 6.8334398 -26.521798 9.0596178 37.962499 -214.86278 0 398900 -214.86288 -214.86288 -1.4034246 -1.9827064 -1.9902504 -0.23731684 -214.86288 0 399000 -214.86289 -214.86289 -1.0328187 -1.650739 -0.65096043 -0.79675656 -214.86289 0 399100 -214.86289 -214.86289 -0.069586784 0.071640237 -0.29274263 0.012342046 -214.86289 0 399200 -214.86289 -214.86289 0.12677752 0.10772754 0.016951618 0.25565342 -214.86289 0 399300 -214.86289 -214.86289 -0.0020005082 -0.069986563 0.04759551 0.016389528 -214.86289 0 399400 -214.86289 -214.86289 -2.9211349e-05 -4.6952868e-05 -3.4826631e-05 -5.8545494e-06 -214.86289 0 399466 -214.86289 -214.86289 -3.4568411e-06 1.4697421e-05 2.7982764e-05 -5.3050708e-05 -214.86289 0 Loop time of 25.9112 on 1 procs for 636 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.862777732 -214.86289381 -214.86289381 Force two-norm initial, final = 0.149093 2.00592e-07 Force max component initial, final = 0.118253 1.65245e-07 Final line search alpha, max atom move = 1 1.65245e-07 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.238 | 24.238 | 24.238 | 0.0 | 93.54 Neigh | 0.18269 | 0.18269 | 0.18269 | 0.0 | 0.71 Comm | 0.4298 | 0.4298 | 0.4298 | 0.0 | 1.66 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.00 Modify | 0.018247 | 0.018247 | 0.018247 | 0.0 | 0.07 Other | | 1.042 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9584 ave 9584 max 9584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 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 : 399466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399466 -214.85833 -214.85833 1.9083447 -8.2529481 2.5737118 11.40427 -214.85833 0 399500 -214.85834 -214.85834 0.13439564 -0.016089698 -0.80910058 1.2283772 -214.85834 0 399600 -214.85834 -214.85834 -0.84780229 -0.91157387 -0.76952965 -0.86230334 -214.85834 0 399700 -214.85834 -214.85834 -0.20046368 -0.30566552 -0.18446727 -0.11125826 -214.85834 0 399800 -214.85834 -214.85834 -0.0063126222 -0.019440412 0.0021775327 -0.001674987 -214.85834 0 399900 -214.85834 -214.85834 -1.9303333e-05 -1.3309564e-05 -2.3902516e-05 -2.069792e-05 -214.85834 0 399962 -214.85834 -214.85834 -8.5007425e-08 1.0267568e-06 1.6660393e-06 -2.9478184e-06 -214.85834 0 Loop time of 20.1474 on 1 procs for 496 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.858328255 -214.858342829 -214.858342829 Force two-norm initial, final = 0.0454412 1.13907e-08 Force max component initial, final = 0.0355259 9.18275e-09 Final line search alpha, max atom move = 1 9.18275e-09 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.863 | 18.863 | 18.863 | 0.0 | 93.62 Neigh | 0.12213 | 0.12213 | 0.12213 | 0.0 | 0.61 Comm | 0.30223 | 0.30223 | 0.30223 | 0.0 | 1.50 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.0014968 | 0.0014968 | 0.0014968 | 0.0 | 0.01 Other | | 0.8583 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9584 ave 9584 max 9584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399962 -214.8646 -214.8646 -2.878585 10.526703 -3.5692303 -15.593227 -214.8646 0 400000 -214.86462 -214.86462 0.021484335 0.24515464 0.18023375 -0.36093539 -214.86462 0 400100 -214.86462 -214.86462 -0.11073194 -0.083560595 0.27039478 -0.51903001 -214.86462 0 400200 -214.86462 -214.86462 0.18386793 0.23519031 0.074858647 0.24155484 -214.86462 0 400300 -214.86462 -214.86462 0.00312951 0.0042272402 0.0039078636 0.0012534261 -214.86462 0 400400 -214.86462 -214.86462 -2.268463e-05 -2.6815101e-05 -2.4357873e-05 -1.6880916e-05 -214.86462 0 400500 -214.86462 -214.86462 -2.3158415e-05 -3.5653756e-06 -3.7261746e-05 -2.8648122e-05 -214.86462 0 400555 -214.86462 -214.86462 -5.9866106e-07 -2.5174539e-07 -9.361897e-07 -6.0804809e-07 -214.86462 0 Loop time of 24.2178 on 1 procs for 593 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.864595641 -214.864618926 -214.864618926 Force two-norm initial, final = 0.0606856 4.20289e-09 Force max component initial, final = 0.0485759 2.91639e-09 Final line search alpha, max atom move = 1 2.91639e-09 Iterations, force evaluations = 593 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.377 | 22.377 | 22.377 | 0.0 | 92.40 Neigh | 0.24026 | 0.24026 | 0.24026 | 0.0 | 0.99 Comm | 0.46193 | 0.46193 | 0.46193 | 0.0 | 1.91 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.00 Modify | 0.0018196 | 0.0018196 | 0.0018196 | 0.0 | 0.01 Other | | 1.136 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9573 ave 9573 max 9573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400555 -214.88132 -214.88132 -7.3275886 28.964846 -9.8837193 -41.063893 -214.88132 0 400600 -214.88145 -214.88145 0.12918362 0.34984775 0.17624564 -0.13854254 -214.88145 0 400700 -214.88146 -214.88146 -0.034093395 0.18160331 -0.21403407 -0.069849426 -214.88146 0 400800 -214.88146 -214.88146 -0.26501502 0.096303971 -0.29200658 -0.59934247 -214.88146 0 400900 -214.88146 -214.88146 -0.0055996695 -0.0039912679 -0.0017930877 -0.011014653 -214.88146 0 400966 -214.88146 -214.88146 -2.1853993e-06 2.4985302e-06 -8.6458221e-06 -4.0890587e-07 -214.88146 0 Loop time of 17.0563 on 1 procs for 411 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.881322592 -214.881461555 -214.881461555 Force two-norm initial, final = 0.161827 2.45933e-07 Force max component initial, final = 0.127919 6.75886e-08 Final line search alpha, max atom move = 1 6.75886e-08 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.701 | 15.701 | 15.701 | 0.0 | 92.05 Neigh | 0.3992 | 0.3992 | 0.3992 | 0.0 | 2.34 Comm | 0.29176 | 0.29176 | 0.29176 | 0.0 | 1.71 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0013084 | 0.0013084 | 0.0013084 | 0.0 | 0.01 Other | | 0.663 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74706 ave 74706 max 74706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74706 Ave neighs/atom = 644.017 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 : 400966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400966 -214.90774 -214.90774 -11.599477 45.552059 -15.6136 -64.736891 -214.90774 0 401000 -214.90806 -214.90806 6.5361715 0.54650245 3.6049874 15.457025 -214.90806 0 401100 -214.90808 -214.90808 -1.764295 -1.0833222 -1.3947656 -2.8147971 -214.90808 0 401200 -214.90808 -214.90808 0.4099303 -0.21533385 0.74211527 0.70300949 -214.90808 0 401300 -214.90808 -214.90808 0.31718074 0.86328617 0.5746786 -0.48642253 -214.90808 0 401400 -214.90809 -214.90809 -0.041901375 -0.086530613 0.024022279 -0.06319579 -214.90809 0 401500 -214.90809 -214.90809 -0.0066523819 -0.06211858 0.0031319784 0.039029455 -214.90809 0 401600 -214.90809 -214.90809 -0.00085312738 -0.00074989328 -0.0015397431 -0.0002697457 -214.90809 0 401700 -214.90809 -214.90809 -1.6337612e-07 -5.7332633e-05 5.8816669e-05 -1.9741645e-06 -214.90809 0 401800 -214.90809 -214.90809 4.7326455e-07 1.7699483e-07 1.0890486e-06 1.5375021e-07 -214.90809 0 401814 -214.90809 -214.90809 3.076995e-07 9.5122637e-07 1.1297717e-07 -1.4110505e-07 -214.90809 0 Loop time of 35.5513 on 1 procs for 848 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.907744869 -214.908086234 -214.908086234 Force two-norm initial, final = 0.254849 3.06714e-09 Force max component initial, final = 0.201652 2.9623e-09 Final line search alpha, max atom move = 1 2.9623e-09 Iterations, force evaluations = 848 1695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.812 | 32.812 | 32.812 | 0.0 | 92.29 Neigh | 0.9876 | 0.9876 | 0.9876 | 0.0 | 2.78 Comm | 0.69232 | 0.69232 | 0.69232 | 0.0 | 1.95 Output | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.00 Modify | 0.023024 | 0.023024 | 0.023024 | 0.0 | 0.06 Other | | 1.036 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74542 ave 74542 max 74542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74542 Ave neighs/atom = 642.603 Neighbor list builds = 97 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401814 -214.94259 -214.94259 -15.429909 59.707892 -20.81775 -85.179868 -214.94259 0 401900 -214.94316 -214.94316 -1.4596778 -1.4486545 -3.2059619 0.27558293 -214.94316 0 402000 -214.94318 -214.94318 -0.66468851 -0.22952216 -2.1183006 0.3537572 -214.94318 0 402100 -214.94318 -214.94318 1.2048761 0.46733765 0.93731643 2.2099743 -214.94318 0 402200 -214.94318 -214.94318 -0.065580279 -0.12148952 -0.031669633 -0.043581681 -214.94318 0 402300 -214.94318 -214.94318 0.021673538 0.0036016936 0.049277469 0.012141452 -214.94318 0 402400 -214.94318 -214.94318 0.017868231 -0.0028565148 0.037041459 0.01941975 -214.94318 0 402500 -214.94318 -214.94318 0.0011151416 -0.0013136809 0.0023449614 0.0023141441 -214.94318 0 402587 -214.94318 -214.94318 1.1712514e-06 7.6719095e-07 2.1399427e-06 6.0662068e-07 -214.94318 0 Loop time of 32.2081 on 1 procs for 773 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 = -214.942588724 -214.943181086 -214.943181086 Force two-norm initial, final = 0.335007 5.561e-08 Force max component initial, final = 0.265308 1.16843e-08 Final line search alpha, max atom move = 0.5 5.84213e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.576 | 29.576 | 29.576 | 0.0 | 91.83 Neigh | 0.90061 | 0.90061 | 0.90061 | 0.0 | 2.80 Comm | 0.5251 | 0.5251 | 0.5251 | 0.0 | 1.63 Output | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.00 Modify | 0.0023694 | 0.0023694 | 0.0023694 | 0.0 | 0.01 Other | | 1.204 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74602 ave 74602 max 74602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74602 Ave neighs/atom = 643.121 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402587 -214.98399 -214.98399 -17.950583 71.321209 -25.691013 -99.481946 -214.98399 0 402600 -214.98463 -214.98463 4.9024354 2.4797995 3.6084814 8.6190254 -214.98463 0 402700 -214.9848 -214.9848 1.339417 2.1375962 2.3832846 -0.50262985 -214.9848 0 402800 -214.98482 -214.98482 -0.35775226 -0.16374947 -0.76436785 -0.14513946 -214.98482 0 402900 -214.98482 -214.98482 -0.012465591 0.032408863 0.0018403737 -0.071646009 -214.98482 0 403000 -214.98482 -214.98482 0.080136278 0.070560833 -0.0027282864 0.17257629 -214.98482 0 403100 -214.98482 -214.98482 0.00087739728 -0.002065845 0.00051125336 0.0041867834 -214.98482 0 403200 -214.98482 -214.98482 2.4176024e-06 -8.6878704e-06 -2.2930669e-05 3.8871347e-05 -214.98482 0 403300 -214.98482 -214.98482 1.407161e-07 1.8945336e-05 1.8393228e-05 -3.6916415e-05 -214.98482 0 403400 -214.98482 -214.98482 3.254952e-10 4.813631e-11 9.3757804e-10 -9.2287523e-12 -214.98482 0 403405 -214.98482 -214.98482 1.1755972e-08 9.5215835e-09 1.5557647e-08 1.0188685e-08 -214.98482 0 Loop time of 34.8167 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.983988514 -214.984822201 -214.984822201 Force two-norm initial, final = 0.394936 6.76423e-11 Force max component initial, final = 0.30982 4.84521e-11 Final line search alpha, max atom move = 1 4.84521e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.442 | 31.442 | 31.442 | 0.0 | 90.31 Neigh | 1.6435 | 1.6435 | 1.6435 | 0.0 | 4.72 Comm | 0.62451 | 0.62451 | 0.62451 | 0.0 | 1.79 Output | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.00 Modify | 0.0025637 | 0.0025637 | 0.0025637 | 0.0 | 0.01 Other | | 1.104 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74706 ave 74706 max 74706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74706 Ave neighs/atom = 644.017 Neighbor list builds = 134 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403405 -215.02942 -215.02942 -20.035565 78.326107 -29.71374 -108.71906 -215.02942 0 403500 -215.03039 -215.03039 -5.8481659 -8.8549065 -2.4697558 -6.2198353 -215.03039 0 403600 -215.03042 -215.03042 0.92770573 1.244944 1.2553436 0.28282962 -215.03042 0 403700 -215.03043 -215.03043 0.11632937 0.27825766 0.43127254 -0.3605421 -215.03043 0 403800 -215.03043 -215.03043 -0.077309498 -0.075182678 -0.085749801 -0.070996016 -215.03043 0 403900 -215.03043 -215.03043 -0.0010728467 -0.0025536238 -0.0084244464 0.0077595302 -215.03043 0 404000 -215.03043 -215.03043 0.0002948673 -0.0023594612 -4.8591954e-05 0.0032926551 -215.03043 0 404100 -215.03043 -215.03043 -4.9161896e-06 -1.6853742e-05 -1.3839011e-07 2.2435635e-06 -215.03043 0 404200 -215.03043 -215.03043 6.5158759e-10 -1.2280121e-09 -3.4028004e-09 6.5855753e-09 -215.03043 0 404300 -215.03043 -215.03043 -1.2333919e-08 2.1129207e-09 -1.7902902e-08 -2.1211776e-08 -215.03043 0 404400 -215.03043 -215.03043 -3.3582321e-10 -2.9715543e-11 -4.3245883e-11 -9.3450819e-10 -215.03043 0 404406 -215.03043 -215.03043 1.5739232e-09 1.4437123e-09 7.801186e-10 2.4979387e-09 -215.03043 0 Loop time of 43.2849 on 1 procs for 1001 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.02942033 -215.030428903 -215.030428903 Force two-norm initial, final = 0.433263 9.41834e-12 Force max component initial, final = 0.338543 7.77957e-12 Final line search alpha, max atom move = 1 7.77957e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.561 | 38.561 | 38.561 | 0.0 | 89.09 Neigh | 2.5434 | 2.5434 | 2.5434 | 0.0 | 5.88 Comm | 0.92532 | 0.92532 | 0.92532 | 0.0 | 2.14 Output | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.00 Modify | 0.0030775 | 0.0030775 | 0.0030775 | 0.0 | 0.01 Other | | 1.252 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 Neighbor list builds = 212 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404406 -215.0757 -215.0757 -19.933939 81.718851 -32.340493 -109.18018 -215.0757 0 404500 -215.07672 -215.07672 -1.4228297 -1.4356046 -0.01877188 -2.8141125 -215.07672 0 404600 -215.07675 -215.07675 0.15193844 0.20970367 0.13350414 0.11260753 -215.07675 0 404700 -215.07675 -215.07675 -0.023192327 -0.042724047 -0.064171787 0.037318852 -215.07675 0 404800 -215.07675 -215.07675 -0.070511005 -0.101663 -0.10747845 -0.0023915689 -215.07675 0 404900 -215.07675 -215.07675 -0.0020331878 0.00020095474 -0.004492022 -0.001808496 -215.07675 0 405000 -215.07675 -215.07675 -2.8786825e-05 -6.6641535e-05 -2.1380635e-05 1.6616953e-06 -215.07675 0 405100 -215.07675 -215.07675 -2.2287688e-06 2.0228688e-05 -3.7918135e-06 -2.3123181e-05 -215.07675 0 405200 -215.07675 -215.07675 -5.8903816e-09 7.6273493e-09 2.4929837e-08 -5.0228331e-08 -215.07675 0 405300 -215.07675 -215.07675 -4.6139921e-09 -2.1183572e-08 -2.7030971e-08 3.4372566e-08 -215.07675 0 405400 -215.07675 -215.07675 -5.1081896e-09 -1.2004798e-08 -1.7945909e-08 1.4626138e-08 -215.07675 0 405402 -215.07675 -215.07675 -1.5435739e-09 -1.1061104e-09 -1.1380286e-10 -3.4108084e-09 -215.07675 0 Loop time of 41.7149 on 1 procs for 996 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.075698377 -215.076750866 -215.076750866 Force two-norm initial, final = 0.442285 2.08203e-11 Force max component initial, final = 0.339931 1.06212e-11 Final line search alpha, max atom move = 1 1.06212e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.288 | 38.288 | 38.288 | 0.0 | 91.79 Neigh | 1.1077 | 1.1077 | 1.1077 | 0.0 | 2.66 Comm | 0.81625 | 0.81625 | 0.81625 | 0.0 | 1.96 Output | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.00 Modify | 0.023462 | 0.023462 | 0.023462 | 0.0 | 0.06 Other | | 1.479 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74718 ave 74718 max 74718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74718 Ave neighs/atom = 644.121 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405402 -215.11901 -215.11901 -18.416851 79.782604 -33.508032 -101.52512 -215.11901 0 405500 -215.1199 -215.1199 2.5213439 -2.0331843 5.3970045 4.2002114 -215.1199 0 405600 -215.11993 -215.11993 -0.21452137 -2.5710839 0.048446772 1.879073 -215.11993 0 405700 -215.11993 -215.11993 0.093453589 -0.064044947 0.8388923 -0.49448659 -215.11993 0 405800 -215.11994 -215.11994 0.31622149 0.061909963 0.85051507 0.036239427 -215.11994 0 405900 -215.11994 -215.11994 -0.070144038 -0.054172978 -0.10072501 -0.055534124 -215.11994 0 406000 -215.11994 -215.11994 -0.11607754 -0.085493062 -0.09937579 -0.16336377 -215.11994 0 406100 -215.11994 -215.11994 0.0076764917 0.0091856845 0.0069428008 0.0069009898 -215.11994 0 406200 -215.11994 -215.11994 8.835003e-06 7.1718293e-06 6.4689077e-06 1.2864272e-05 -215.11994 0 406300 -215.11994 -215.11994 -1.4743204e-06 -2.2930925e-06 -2.1228014e-06 -7.0674277e-09 -215.11994 0 406400 -215.11994 -215.11994 -6.8673514e-07 -1.3951864e-06 -1.3031479e-06 6.3812893e-07 -215.11994 0 406500 -215.11994 -215.11994 1.2209244e-07 2.6023612e-07 3.5546243e-08 7.0494942e-08 -215.11994 0 406600 -215.11994 -215.11994 -4.8374026e-09 -9.1183406e-09 1.3895756e-09 -6.7834428e-09 -215.11994 0 406700 -215.11994 -215.11994 1.4915567e-10 2.9577899e-11 -2.9921883e-11 4.4781098e-10 -215.11994 0 406726 -215.11994 -215.11994 -1.1058318e-10 -2.2129606e-10 -8.2328877e-11 -2.8124605e-11 -215.11994 0 Loop time of 55.0473 on 1 procs for 1324 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.11900781 -215.119938082 -215.119938082 Force two-norm initial, final = 0.420676 1.00551e-12 Force max component initial, final = 0.316053 6.88579e-13 Final line search alpha, max atom move = 1 6.88579e-13 Iterations, force evaluations = 1324 2647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.411 | 50.411 | 50.411 | 0.0 | 91.58 Neigh | 1.2834 | 1.2834 | 1.2834 | 0.0 | 2.33 Comm | 1.1014 | 1.1014 | 1.1014 | 0.0 | 2.00 Output | 0.017163 | 0.017163 | 0.017163 | 0.0 | 0.03 Modify | 0.0040586 | 0.0040586 | 0.0040586 | 0.0 | 0.01 Other | | 2.23 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74810 ave 74810 max 74810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74810 Ave neighs/atom = 644.914 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406726 -215.15513 -215.15513 -15.172196 71.395184 -33.313149 -83.598622 -215.15513 0 406800 -215.15577 -215.15577 0.4956652 0.42120427 0.3504848 0.71530652 -215.15577 0 406900 -215.15579 -215.15579 -0.21013891 0.053543969 -0.18621897 -0.49774173 -215.15579 0 407000 -215.15579 -215.15579 0.37943309 0.53215002 0.47042746 0.13572178 -215.15579 0 407100 -215.15579 -215.15579 0.0010378888 -0.052011373 -0.082056552 0.13718159 -215.15579 0 407200 -215.15579 -215.15579 0.003887173 0.007196472 0.0020134617 0.0024515853 -215.15579 0 407300 -215.15579 -215.15579 5.4273678e-05 0.00014334552 1.2140814e-05 7.3346995e-06 -215.15579 0 407400 -215.15579 -215.15579 7.3212455e-07 7.3465373e-07 9.2361097e-07 5.3810894e-07 -215.15579 0 407422 -215.15579 -215.15579 5.8425062e-07 3.4772838e-07 8.3622182e-07 5.6880166e-07 -215.15579 0 Loop time of 29.0286 on 1 procs for 696 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.155127944 -215.155785913 -215.155785913 Force two-norm initial, final = 0.361922 3.82384e-09 Force max component initial, final = 0.260214 2.60309e-09 Final line search alpha, max atom move = 1 2.60309e-09 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.764 | 26.764 | 26.764 | 0.0 | 92.20 Neigh | 0.73729 | 0.73729 | 0.73729 | 0.0 | 2.54 Comm | 0.46972 | 0.46972 | 0.46972 | 0.0 | 1.62 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.002157 | 0.002157 | 0.002157 | 0.0 | 0.01 Other | | 1.055 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407422 -215.17987 -215.17987 -10.014442 58.070785 -31.232558 -56.881554 -215.17987 0 407500 -215.18019 -215.18019 0.38630672 0.67447299 0.036186356 0.4482608 -215.18019 0 407600 -215.1802 -215.1802 -0.21137107 0.15758363 0.046698641 -0.83839549 -215.1802 0 407700 -215.1802 -215.1802 -0.20334164 -0.096230388 -0.13747088 -0.37632366 -215.1802 0 407800 -215.1802 -215.1802 -0.011283008 0.045052582 -0.063172524 -0.015729082 -215.1802 0 407900 -215.1802 -215.1802 -0.0024254743 -0.078666916 0.036529421 0.034861072 -215.1802 0 408000 -215.1802 -215.1802 0.005356218 -0.018369375 0.033299586 0.0011384436 -215.1802 0 408100 -215.1802 -215.1802 0.0037590233 0.0027496839 0.0042294682 0.0042979177 -215.1802 0 408200 -215.1802 -215.1802 3.4184328e-06 -1.8575316e-05 -3.2455564e-05 6.1286179e-05 -215.1802 0 408300 -215.1802 -215.1802 8.7169378e-06 6.441216e-06 1.7967092e-06 1.7912888e-05 -215.1802 0 408369 -215.1802 -215.1802 -0.00010354665 -0.00014177778 -5.6226514e-05 -0.00011263565 -215.1802 0 Loop time of 38.9899 on 1 procs for 947 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.179874655 -215.18020048 -215.18020048 Force two-norm initial, final = 0.273779 5.98351e-07 Force max component initial, final = 0.180736 4.41114e-07 Final line search alpha, max atom move = 1 4.41114e-07 Iterations, force evaluations = 947 1893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.09 | 36.09 | 36.09 | 0.0 | 92.56 Neigh | 0.58699 | 0.58699 | 0.58699 | 0.0 | 1.51 Comm | 0.7204 | 0.7204 | 0.7204 | 0.0 | 1.85 Output | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.00 Modify | 0.0028775 | 0.0028775 | 0.0028775 | 0.0 | 0.01 Other | | 1.589 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 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 : 408369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408369 -215.18973 -215.18973 -3.8685336 38.76261 -27.616688 -22.751524 -215.18973 0 408400 -215.1898 -215.1898 0.88326964 1.0266946 1.2135284 0.40958596 -215.1898 0 408500 -215.1898 -215.1898 0.31680028 1.2057476 -0.07206065 -0.18328609 -215.1898 0 408600 -215.18981 -215.18981 0.15566808 -0.5010895 0.32128207 0.64681165 -215.18981 0 408700 -215.18981 -215.18981 0.084681711 0.15229987 0.34677925 -0.24503399 -215.18981 0 408800 -215.18981 -215.18981 -0.044902537 -0.0805361 -0.0027586475 -0.051412863 -215.18981 0 408900 -215.18981 -215.18981 -0.0010552451 0.0051981456 0.00018257878 -0.0085464597 -215.18981 0 409000 -215.18981 -215.18981 -5.6054189e-05 -0.00037775831 0.00042584465 -0.00021624891 -215.18981 0 409100 -215.18981 -215.18981 0.00069443024 0.00070604832 0.00065469319 0.00072254922 -215.18981 0 409200 -215.18981 -215.18981 3.9506291e-07 3.3801363e-07 4.3079914e-07 4.1637597e-07 -215.18981 0 409300 -215.18981 -215.18981 3.2024507e-10 4.3793597e-10 -6.9657414e-10 1.2193734e-09 -215.18981 0 409322 -215.18981 -215.18981 -5.6598155e-10 -1.8798034e-09 1.6353213e-10 1.832667e-11 -215.18981 0 Loop time of 38.8416 on 1 procs for 953 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.189733944 -215.189806615 -215.189806615 Force two-norm initial, final = 0.165038 6.49341e-12 Force max component initial, final = 0.120635 5.84902e-12 Final line search alpha, max atom move = 1 5.84902e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.589 | 36.589 | 36.589 | 0.0 | 94.20 Neigh | 0.23628 | 0.23628 | 0.23628 | 0.0 | 0.61 Comm | 0.62746 | 0.62746 | 0.62746 | 0.0 | 1.62 Output | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.00 Modify | 0.0029593 | 0.0029593 | 0.0029593 | 0.0 | 0.01 Other | | 1.385 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 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 : 409322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409322 -215.18257 -215.18257 3.500555 15.964072 -22.64453 17.182122 -215.18257 0 409400 -215.1826 -215.1826 -0.52159203 -0.083104936 -0.60854859 -0.87312256 -215.1826 0 409500 -215.18261 -215.18261 -0.42050802 -0.60413168 -0.38230509 -0.27508728 -215.18261 0 409600 -215.18261 -215.18261 -0.28238199 0.0078588342 -0.35607452 -0.49893029 -215.18261 0 409700 -215.18261 -215.18261 0.089239703 -0.050654856 0.65682703 -0.33845306 -215.18261 0 409800 -215.18261 -215.18261 0.000819172 0.022983798 0.0021962154 -0.022722498 -215.18261 0 409900 -215.18261 -215.18261 -0.00016809046 0.001336421 -0.0011090962 -0.00073159618 -215.18261 0 410000 -215.18261 -215.18261 -0.0012142751 0.0011895128 -0.0029009731 -0.0019313651 -215.18261 0 410100 -215.18261 -215.18261 -8.438507e-06 -5.3604868e-06 -5.564456e-06 -1.4390578e-05 -215.18261 0 410200 -215.18261 -215.18261 -1.1037224e-08 -4.2836687e-08 -3.040329e-08 4.0128305e-08 -215.18261 0 410209 -215.18261 -215.18261 -2.2098924e-09 -5.6591509e-10 2.7545443e-09 -8.8183062e-09 -215.18261 0 Loop time of 36.1593 on 1 procs for 887 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182566363 -215.182607204 -215.182607204 Force two-norm initial, final = 0.102367 1.0899e-10 Force max component initial, final = 0.0704712 2.74424e-11 Final line search alpha, max atom move = 1 2.74424e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.952 | 33.952 | 33.952 | 0.0 | 93.90 Neigh | 0.16268 | 0.16268 | 0.16268 | 0.0 | 0.45 Comm | 0.67754 | 0.67754 | 0.67754 | 0.0 | 1.87 Output | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.00 Modify | 0.0027068 | 0.0027068 | 0.0027068 | 0.0 | 0.01 Other | | 1.364 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 410209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410209 -215.15812 -215.15812 10.172162 -9.0069056 -17.021519 56.544911 -215.15812 0 410300 -215.15841 -215.15841 -0.11485204 -0.062483639 -0.17369079 -0.10838169 -215.15841 0 410400 -215.15841 -215.15841 -0.03404909 0.20679331 -0.12511581 -0.18382476 -215.15841 0 410500 -215.15841 -215.15841 -4.2046779e-05 -0.00046897948 -4.8969845e-05 0.00039180899 -215.15841 0 410600 -215.15841 -215.15841 3.9601213e-05 -3.6831583e-05 0.00056225148 -0.00040661626 -215.15841 0 410700 -215.15841 -215.15841 1.3507341e-08 9.8478451e-09 1.5158851e-08 1.5515325e-08 -215.15841 0 410800 -215.15841 -215.15841 1.7098318e-08 -1.5637608e-08 2.2096186e-08 4.4836377e-08 -215.15841 0 410806 -215.15841 -215.15841 1.4896203e-09 3.2887606e-09 3.8848677e-09 -2.7047673e-09 -215.15841 0 Loop time of 24.5609 on 1 procs for 597 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.158121544 -215.158412114 -215.158412114 Force two-norm initial, final = 0.189983 3.1217e-11 Force max component initial, final = 0.175975 1.20915e-11 Final line search alpha, max atom move = 1 1.20915e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.086 | 23.086 | 23.086 | 0.0 | 94.00 Neigh | 0.35488 | 0.35488 | 0.35488 | 0.0 | 1.44 Comm | 0.37319 | 0.37319 | 0.37319 | 0.0 | 1.52 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.001739 | 0.001739 | 0.001739 | 0.0 | 0.01 Other | | 0.7447 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 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 : 410806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410806 -215.11815 -215.11815 16.965048 -32.327093 -11.01508 94.237317 -215.11815 0 410900 -215.11889 -215.11889 -0.50443048 0.99075728 -0.39819839 -2.1058503 -215.11889 0 411000 -215.11891 -215.11891 0.60952094 1.110212 1.0815887 -0.36323787 -215.11891 0 411100 -215.11891 -215.11891 0.29228251 0.84920661 0.67905058 -0.65140964 -215.11891 0 411200 -215.11891 -215.11891 -0.46343564 -0.6089767 -0.1631884 -0.61814181 -215.11891 0 411300 -215.11891 -215.11891 -0.17206608 -0.22731815 -0.062543285 -0.22633681 -215.11891 0 411400 -215.11891 -215.11891 -0.073031075 -0.067695351 -0.059626224 -0.091771651 -215.11891 0 411500 -215.11891 -215.11891 0.0031793095 -0.0060590797 0.039884319 -0.024287311 -215.11891 0 411600 -215.11891 -215.11891 -0.00018554641 -0.0043553285 0.0014160863 0.002382603 -215.11891 0 411700 -215.11891 -215.11891 0.0019214046 0.0016369409 0.002048251 0.0020790219 -215.11891 0 411800 -215.11891 -215.11891 2.4267608e-05 0.00013671965 0.00034605169 -0.00040996851 -215.11891 0 411900 -215.11891 -215.11891 5.5433873e-05 0.00020651129 -0.00010702916 6.6819491e-05 -215.11891 0 412000 -215.11891 -215.11891 -1.0771614e-06 -9.3737641e-07 -1.0947637e-06 -1.1993442e-06 -215.11891 0 412100 -215.11891 -215.11891 1.6648953e-08 1.7769958e-08 2.001502e-08 1.216188e-08 -215.11891 0 412200 -215.11891 -215.11891 5.998797e-09 8.5026438e-09 6.0212055e-09 3.4725418e-09 -215.11891 0 412300 -215.11891 -215.11891 6.2677039e-09 -5.8845452e-09 1.4634273e-08 1.0053384e-08 -215.11891 0 412400 -215.11891 -215.11891 -7.0258346e-10 7.0100397e-11 1.2352747e-10 -2.3013782e-09 -215.11891 0 412414 -215.11891 -215.11891 2.986289e-09 1.7043298e-09 4.0407345e-09 3.2138025e-09 -215.11891 0 Loop time of 65.7214 on 1 procs for 1608 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.118146808 -215.118914639 -215.118914639 Force two-norm initial, final = 0.318436 1.7746e-11 Force max component initial, final = 0.293298 1.25775e-11 Final line search alpha, max atom move = 1 1.25775e-11 Iterations, force evaluations = 1608 3216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.552 | 61.552 | 61.552 | 0.0 | 93.66 Neigh | 0.70061 | 0.70061 | 0.70061 | 0.0 | 1.07 Comm | 0.77557 | 0.77557 | 0.77557 | 0.0 | 1.18 Output | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.00 Modify | 0.025043 | 0.025043 | 0.025043 | 0.0 | 0.04 Other | | 2.668 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412414 -215.066 -215.066 22.870041 -51.957721 -5.1983078 125.76615 -215.066 0 412500 -215.06729 -215.06729 -4.8940876 -1.9197628 -7.9407266 -4.8217735 -215.06729 0 412600 -215.06731 -215.06731 -1.3739815 -1.1632999 -1.216959 -1.7416856 -215.06731 0 412700 -215.06731 -215.06731 0.32648586 0.63996935 0.24789554 0.091592684 -215.06731 0 412800 -215.06731 -215.06731 -0.0077538595 0.014085497 -0.013272659 -0.024074416 -215.06731 0 412900 -215.06731 -215.06731 -0.023490942 0.0019037346 -0.078461713 0.0060851534 -215.06731 0 413000 -215.06731 -215.06731 0.00049945697 0.0011802043 -0.00028958849 0.00060775514 -215.06731 0 413100 -215.06731 -215.06731 0.00016855994 0.00014666376 0.0002761784 8.2837665e-05 -215.06731 0 413200 -215.06731 -215.06731 2.0056411e-07 5.3245144e-08 2.3976974e-08 5.2447021e-07 -215.06731 0 413225 -215.06731 -215.06731 -4.3737461e-08 -9.6295595e-08 -2.7531868e-08 -7.3849201e-09 -215.06731 0 Loop time of 33.6753 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 = -215.065997012 -215.067310826 -215.067310826 Force two-norm initial, final = 0.432121 5.04559e-10 Force max component initial, final = 0.39147 2.99854e-10 Final line search alpha, max atom move = 1 2.99854e-10 Iterations, force evaluations = 811 1621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.435 | 30.435 | 30.435 | 0.0 | 90.38 Neigh | 0.80334 | 0.80334 | 0.80334 | 0.0 | 2.39 Comm | 0.59079 | 0.59079 | 0.59079 | 0.0 | 1.75 Output | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.00 Modify | 0.0023773 | 0.0023773 | 0.0023773 | 0.0 | 0.01 Other | | 1.844 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 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 : 413225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413225 -215.0059 -215.0059 26.976428 -66.505158 -0.2904472 147.72489 -215.0059 0 413300 -215.00763 -215.00763 -0.54585674 -1.9961379 0.18779568 0.17077205 -215.00763 0 413400 -215.00766 -215.00766 0.35087188 -0.85060771 0.73765909 1.1655643 -215.00766 0 413500 -215.00766 -215.00766 -0.043338329 -0.082635987 0.013774671 -0.061153671 -215.00766 0 413600 -215.00766 -215.00766 0.0037968525 0.053036448 0.038662773 -0.080308664 -215.00766 0 413700 -215.00766 -215.00766 -0.009115132 -0.0084043011 -0.012815297 -0.0061257975 -215.00766 0 413800 -215.00766 -215.00766 0.0011720801 0.0011686575 0.00093692774 0.0014106551 -215.00766 0 413859 -215.00766 -215.00766 -2.3252014e-05 -3.7590556e-05 -8.0841488e-06 -2.4081337e-05 -215.00766 0 Loop time of 26.5045 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.005899884 -215.007658171 -215.007658171 Force two-norm initial, final = 0.513744 1.69523e-07 Force max component initial, final = 0.459891 1.1708e-07 Final line search alpha, max atom move = 1 1.1708e-07 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.309 | 24.309 | 24.309 | 0.0 | 91.72 Neigh | 0.74352 | 0.74352 | 0.74352 | 0.0 | 2.81 Comm | 0.35841 | 0.35841 | 0.35841 | 0.0 | 1.35 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.022316 | 0.022316 | 0.022316 | 0.0 | 0.08 Other | | 1.071 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 67 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413859 -214.94225 -214.94225 28.069172 -76.69565 3.0041918 157.89898 -214.94225 0 413900 -214.9441 -214.9441 -0.85325483 4.796827 -1.7781293 -5.5784622 -214.9441 0 414000 -214.94422 -214.94422 0.19670618 1.4994257 -0.56899804 -0.3403091 -214.94422 0 414100 -214.94422 -214.94422 0.0036012391 0.30688625 -0.36007741 0.06399487 -214.94422 0 414200 -214.94422 -214.94422 -0.11026656 -0.18329103 0.048653426 -0.19616208 -214.94422 0 414300 -214.94422 -214.94422 -0.0022618191 -0.0031061039 -0.0030009393 -0.00067841422 -214.94422 0 414400 -214.94422 -214.94422 0.00011071011 8.8264713e-05 8.3142728e-05 0.0001607229 -214.94422 0 414500 -214.94422 -214.94422 -2.2361449e-06 1.8797216e-06 6.7409752e-06 -1.5329131e-05 -214.94422 0 414554 -214.94422 -214.94422 3.9316501e-07 -7.1033827e-07 -1.5303282e-06 3.4201615e-06 -214.94422 0 Loop time of 29.4306 on 1 procs for 695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.942246792 -214.944222807 -214.944222807 Force two-norm initial, final = 0.556559 1.28774e-08 Force max component initial, final = 0.491654 1.06472e-08 Final line search alpha, max atom move = 1 1.06472e-08 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.703 | 26.703 | 26.703 | 0.0 | 90.73 Neigh | 1.2366 | 1.2366 | 1.2366 | 0.0 | 4.20 Comm | 0.34998 | 0.34998 | 0.34998 | 0.0 | 1.19 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.0021489 | 0.0021489 | 0.0021489 | 0.0 | 0.01 Other | | 1.138 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74842 ave 74842 max 74842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74842 Ave neighs/atom = 645.19 Neighbor list builds = 102 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414554 -214.87903 -214.87903 28.978462 -78.805185 5.3298235 160.41075 -214.87903 0 414600 -214.88092 -214.88092 -2.0542414 -3.8068068 -5.4532312 3.0973137 -214.88092 0 414700 -214.88099 -214.88099 -0.48339665 -2.0291396 1.5501096 -0.97115994 -214.88099 0 414800 -214.88099 -214.88099 0.44749021 0.48075067 0.09373027 0.76798968 -214.88099 0 414900 -214.88099 -214.88099 0.00067076928 -0.34944026 -0.17934721 0.53079977 -214.88099 0 415000 -214.88099 -214.88099 0.035865135 0.060755938 0.014558786 0.032280681 -214.88099 0 415100 -214.88099 -214.88099 0.00030775786 0.00046850084 0.00041296977 4.1802972e-05 -214.88099 0 415200 -214.88099 -214.88099 4.3845378e-05 -0.00010247077 0.00015639956 7.7607344e-05 -214.88099 0 415300 -214.88099 -214.88099 5.7686484e-07 1.7501945e-05 -1.6026412e-05 2.5506164e-07 -214.88099 0 415318 -214.88099 -214.88099 3.0532626e-06 6.0350812e-07 5.5603988e-06 2.9958809e-06 -214.88099 0 Loop time of 31.5994 on 1 procs for 764 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.879029081 -214.88099396 -214.88099396 Force two-norm initial, final = 0.566589 1.99154e-08 Force max component initial, final = 0.499572 1.73186e-08 Final line search alpha, max atom move = 1 1.73186e-08 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.005 | 29.005 | 29.005 | 0.0 | 91.79 Neigh | 0.66763 | 0.66763 | 0.66763 | 0.0 | 2.11 Comm | 0.56718 | 0.56718 | 0.56718 | 0.0 | 1.79 Output | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.00 Modify | 0.0023041 | 0.0023041 | 0.0023041 | 0.0 | 0.01 Other | | 1.357 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415318 -214.81967 -214.81967 27.117386 -77.281731 6.6139941 152.01989 -214.81967 0 415400 -214.82135 -214.82135 1.159644 0.36578026 4.1419607 -1.028809 -214.82135 0 415500 -214.82139 -214.82139 -0.72499438 -1.5426668 1.5393862 -2.1717026 -214.82139 0 415600 -214.8214 -214.8214 -0.078950948 -0.21856639 0.29025911 -0.30854556 -214.8214 0 415700 -214.8214 -214.8214 -0.052131584 0.016489697 -0.068975413 -0.10390904 -214.8214 0 415800 -214.8214 -214.8214 -0.011456068 -0.0032019349 -0.02464898 -0.0065172882 -214.8214 0 415900 -214.8214 -214.8214 -0.0071969097 -0.0052524231 -0.012724424 -0.0036138825 -214.8214 0 416000 -214.8214 -214.8214 -0.0021957091 0.0033357181 5.4580945e-05 -0.0099774263 -214.8214 0 416100 -214.8214 -214.8214 0.0010733606 0.00061683419 0.0029705811 -0.00036733364 -214.8214 0 416200 -214.8214 -214.8214 -9.0043446e-05 -0.00033499266 0.00015915499 -9.4292664e-05 -214.8214 0 416300 -214.8214 -214.8214 1.9749901e-05 -5.5284419e-05 5.5510322e-05 5.9023799e-05 -214.8214 0 416381 -214.8214 -214.8214 9.2871523e-06 9.4058762e-06 9.2945223e-06 9.1610583e-06 -214.8214 0 Loop time of 44.2608 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 = energy tolerance Energy initial, next-to-last, final = -214.819666384 -214.82140186 -214.82140186 Force two-norm initial, final = 0.5407 8.25637e-08 Force max component initial, final = 0.473537 2.93129e-08 Final line search alpha, max atom move = 1 2.93129e-08 Iterations, force evaluations = 1063 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.314 | 40.314 | 40.314 | 0.0 | 91.08 Neigh | 1.2688 | 1.2688 | 1.2688 | 0.0 | 2.87 Comm | 0.72313 | 0.72313 | 0.72313 | 0.0 | 1.63 Output | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.00 Modify | 0.044037 | 0.044037 | 0.044037 | 0.0 | 0.10 Other | | 1.91 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74930 ave 74930 max 74930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74930 Ave neighs/atom = 645.948 Neighbor list builds = 111 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416381 -214.76688 -214.76688 24.430157 -70.199759 6.6458243 136.84441 -214.76688 0 416400 -214.76807 -214.76807 -3.3578597 -5.4573938 -2.2977667 -2.3184187 -214.76807 0 416500 -214.76825 -214.76825 -0.12687324 -0.032204384 -0.21063438 -0.13778095 -214.76825 0 416600 -214.76826 -214.76826 -0.18478926 -0.24239086 -0.281945 -0.030031903 -214.76826 0 416700 -214.76826 -214.76826 -0.079083454 -0.13984123 -0.17099593 0.073586795 -214.76826 0 416800 -214.76826 -214.76826 -0.045548276 -0.058737289 -0.051052295 -0.026855244 -214.76826 0 416900 -214.76826 -214.76826 0.0030708585 0.0019140441 -0.0013928616 0.0086913929 -214.76826 0 417000 -214.76826 -214.76826 -1.2382926e-05 -0.00024351689 0.00013161288 7.4755232e-05 -214.76826 0 417100 -214.76826 -214.76826 2.6691843e-08 -6.1917376e-05 6.1807561e-05 1.8988966e-07 -214.76826 0 417116 -214.76826 -214.76826 -9.8665377e-09 5.802594e-07 4.160443e-07 -1.0259033e-06 -214.76826 0 Loop time of 30.5068 on 1 procs for 735 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -214.766880322 -214.768257366 -214.768257366 Force two-norm initial, final = 0.487648 3.21426e-08 Force max component initial, final = 0.42635 6.10251e-09 Final line search alpha, max atom move = 0.5 3.05126e-09 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.952 | 27.952 | 27.952 | 0.0 | 91.63 Neigh | 0.80862 | 0.80862 | 0.80862 | 0.0 | 2.65 Comm | 0.43962 | 0.43962 | 0.43962 | 0.0 | 1.44 Output | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.00 Modify | 0.0022218 | 0.0022218 | 0.0022218 | 0.0 | 0.01 Other | | 1.304 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417116 -214.72275 -214.72275 20.324596 -60.071211 6.0217688 115.02323 -214.72275 0 417200 -214.72371 -214.72371 0.37215137 0.26651397 0.2701394 0.57980075 -214.72371 0 417300 -214.72372 -214.72372 0.04472278 0.15307887 0.043524655 -0.062435187 -214.72372 0 417400 -214.72372 -214.72372 0.22827214 0.10265092 0.34757043 0.23459506 -214.72372 0 417500 -214.72372 -214.72372 -0.018249684 0.13376396 -0.099586531 -0.088926483 -214.72372 0 417600 -214.72372 -214.72372 -2.4229015e-05 0.00064415427 -0.0013444986 0.00062765727 -214.72372 0 417700 -214.72372 -214.72372 6.2539978e-07 1.5701362e-05 -4.4880056e-05 3.1054894e-05 -214.72372 0 417800 -214.72372 -214.72372 1.6169862e-08 -6.650644e-07 2.3760116e-07 4.7597283e-07 -214.72372 0 417868 -214.72372 -214.72372 1.9447252e-09 1.4592676e-10 2.2623762e-08 -1.6935513e-08 -214.72372 0 Loop time of 31.1121 on 1 procs for 752 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 = -214.72275321 -214.723716858 -214.723716858 Force two-norm initial, final = 0.411471 5.90368e-10 Force max component initial, final = 0.358429 1.28099e-10 Final line search alpha, max atom move = 0.5 6.40496e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.311 | 28.311 | 28.311 | 0.0 | 91.00 Neigh | 0.82164 | 0.82164 | 0.82164 | 0.0 | 2.64 Comm | 0.46462 | 0.46462 | 0.46462 | 0.0 | 1.49 Output | 0.020777 | 0.020777 | 0.020777 | 0.0 | 0.07 Modify | 0.0022657 | 0.0022657 | 0.0022657 | 0.0 | 0.01 Other | | 1.492 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417868 -214.68879 -214.68879 15.50231 -47.298464 5.1219474 88.683447 -214.68879 0 417900 -214.68933 -214.68933 -3.1225062 -9.700759 0.46618717 -0.13294667 -214.68933 0 418000 -214.68936 -214.68936 1.9122773 4.4297278 1.6124707 -0.30536659 -214.68936 0 418100 -214.68936 -214.68936 0.0043835039 -0.039107401 0.038168641 0.014089271 -214.68936 0 418200 -214.68936 -214.68936 0.0011068707 0.0053816269 -0.0027214584 0.00066044348 -214.68936 0 418300 -214.68936 -214.68936 -0.0024940207 -0.0031108774 0.00084565195 -0.0052168366 -214.68936 0 418400 -214.68936 -214.68936 7.8100021e-05 -2.9948666e-05 0.00010031317 0.00016393556 -214.68936 0 418500 -214.68936 -214.68936 4.1346854e-08 8.0353702e-08 2.0284901e-07 -1.5916215e-07 -214.68936 0 418600 -214.68936 -214.68936 -9.916776e-09 -5.8073104e-09 -1.4628078e-08 -9.3149394e-09 -214.68936 0 418700 -214.68936 -214.68936 -4.0242117e-09 -6.5739566e-09 4.3463535e-10 -5.933314e-09 -214.68936 0 418742 -214.68936 -214.68936 -1.5919872e-10 -7.2201242e-10 1.9711376e-10 4.7302496e-11 -214.68936 0 Loop time of 36.2158 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.68879219 -214.689364528 -214.689364528 Force two-norm initial, final = 0.318769 3.18791e-12 Force max component initial, final = 0.276393 2.25085e-12 Final line search alpha, max atom move = 1 2.25085e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.48 | 33.48 | 33.48 | 0.0 | 92.45 Neigh | 0.90359 | 0.90359 | 0.90359 | 0.0 | 2.50 Comm | 0.57834 | 0.57834 | 0.57834 | 0.0 | 1.60 Output | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.00 Modify | 0.022944 | 0.022944 | 0.022944 | 0.0 | 0.06 Other | | 1.23 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418742 -214.66602 -214.66602 10.463676 -31.832925 3.4077394 59.816214 -214.66602 0 418800 -214.66627 -214.66627 -1.3120981 -2.4649456 0.081560136 -1.552909 -214.66627 0 418900 -214.66628 -214.66628 -0.057334634 -0.023792793 -0.038033853 -0.11017726 -214.66628 0 419000 -214.66628 -214.66628 -0.015660154 -0.034018291 -0.022876788 0.0099146184 -214.66628 0 419100 -214.66628 -214.66628 -9.9961262e-07 1.5617336e-05 -0.00032761869 0.00030900251 -214.66628 0 419158 -214.66628 -214.66628 -3.1047137e-09 5.312641e-06 -5.221879e-06 -1.000761e-07 -214.66628 0 Loop time of 17.1092 on 1 procs for 416 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -214.666020853 -214.666281669 -214.666281669 Force two-norm initial, final = 0.214913 1.05316e-07 Force max component initial, final = 0.186447 2.6555e-08 Final line search alpha, max atom move = 0.5 1.32775e-08 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.703 | 15.703 | 15.703 | 0.0 | 91.78 Neigh | 0.32175 | 0.32175 | 0.32175 | 0.0 | 1.88 Comm | 0.38596 | 0.38596 | 0.38596 | 0.0 | 2.26 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0011954 | 0.0011954 | 0.0011954 | 0.0 | 0.01 Other | | 0.6968 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419158 -214.65508 -214.65508 4.788111 -15.743862 1.7525804 28.355615 -214.65508 0 419200 -214.65514 -214.65514 2.249431 -2.1007169 4.6937833 4.1552266 -214.65514 0 419300 -214.65515 -214.65515 -0.080516627 -0.14299381 -0.28312772 0.18457165 -214.65515 0 419400 -214.65515 -214.65515 -0.29415289 -0.32923432 -0.68690654 0.13368218 -214.65515 0 419500 -214.65515 -214.65515 0.031367034 -0.061872692 -0.056046685 0.21202048 -214.65515 0 419600 -214.65515 -214.65515 5.821878e-05 -0.00076315152 0.00098696409 -4.9156226e-05 -214.65515 0 419700 -214.65515 -214.65515 -4.0512813e-06 5.3477874e-05 -5.9169361e-05 -6.4623568e-06 -214.65515 0 419800 -214.65515 -214.65515 1.4174703e-07 -1.0331717e-06 -1.3784152e-06 2.8368281e-06 -214.65515 0 419900 -214.65515 -214.65515 -2.4544884e-07 -2.2793752e-07 -3.0315177e-07 -2.0525723e-07 -214.65515 0 419988 -214.65515 -214.65515 1.0949551e-10 -5.0865584e-09 3.2928653e-10 5.0857584e-09 -214.65515 0 Loop time of 33.492 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.655082884 -214.655147175 -214.655147175 Force two-norm initial, final = 0.103021 2.77215e-11 Force max component initial, final = 0.0883917 1.58575e-11 Final line search alpha, max atom move = 1 1.58575e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.664 | 31.664 | 31.664 | 0.0 | 94.54 Neigh | 0.11838 | 0.11838 | 0.11838 | 0.0 | 0.35 Comm | 0.44972 | 0.44972 | 0.44972 | 0.0 | 1.34 Output | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.00 Modify | 0.00247 | 0.00247 | 0.00247 | 0.0 | 0.01 Other | | 1.257 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9585 ave 9585 max 9585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74786 ave 74786 max 74786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74786 Ave neighs/atom = 644.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419988 -214.65627 -214.65627 -0.48840094 1.3385315 0.11969937 -2.9234337 -214.65627 0 420000 -214.65628 -214.65628 -0.88655833 -0.62491359 -1.4180616 -0.61669981 -214.65628 0 420100 -214.65628 -214.65628 -0.4145905 -0.39863809 -0.58008623 -0.26504719 -214.65628 0 420200 -214.65628 -214.65628 -0.33978062 -0.2576264 -0.59691806 -0.16479739 -214.65628 0 420300 -214.65628 -214.65628 -0.11995363 -0.19760178 -0.14371994 -0.018539184 -214.65628 0 420400 -214.65628 -214.65628 0.00077229083 0.00438173 0.0030198148 -0.0050846723 -214.65628 0 420500 -214.65628 -214.65628 8.5792683e-05 0.00014934887 1.0279054e-06 0.00010700128 -214.65628 0 420600 -214.65628 -214.65628 4.0243019e-05 0.0001410697 0.00024227063 -0.00026261128 -214.65628 0 420700 -214.65628 -214.65628 -3.0184504e-07 -6.3687237e-07 6.9987606e-08 -3.3865034e-07 -214.65628 0 420800 -214.65628 -214.65628 5.1921144e-08 3.1039141e-08 5.5816445e-08 6.8907846e-08 -214.65628 0 420877 -214.65628 -214.65628 -7.1174304e-10 -4.0828976e-10 -7.52703e-10 -9.7423635e-10 -214.65628 0 Loop time of 36.0804 on 1 procs for 889 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 = -214.656273654 -214.656279812 -214.656279812 Force two-norm initial, final = 0.0116437 8.62621e-12 Force max component initial, final = 0.00911344 3.03707e-12 Final line search alpha, max atom move = 1 3.03707e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.633 | 33.633 | 33.633 | 0.0 | 93.22 Neigh | 0.069029 | 0.069029 | 0.069029 | 0.0 | 0.19 Comm | 0.61928 | 0.61928 | 0.61928 | 0.0 | 1.72 Output | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.00 Modify | 0.0026979 | 0.0026979 | 0.0026979 | 0.0 | 0.01 Other | | 1.756 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420877 -214.66956 -214.66956 -5.5588638 18.421811 -1.8027881 -33.295614 -214.66956 0 420900 -214.66964 -214.66964 1.0503196 -0.41962075 2.1824998 1.3880799 -214.66964 0 421000 -214.66965 -214.66965 -0.060033097 -1.0142396 0.38751163 0.44662864 -214.66965 0 421100 -214.66965 -214.66965 -0.61133743 -0.7511882 -0.83519523 -0.24762886 -214.66965 0 421200 -214.66965 -214.66965 0.20300676 -0.031703009 0.26402187 0.37670142 -214.66965 0 421300 -214.66965 -214.66965 -0.011252765 -0.021140615 -0.012747765 0.00013008327 -214.66965 0 421400 -214.66965 -214.66965 -0.00059245816 0.0044655919 0.0029240735 -0.0091670399 -214.66965 0 421500 -214.66965 -214.66965 -7.1693095e-06 -1.0947208e-05 -6.1631732e-06 -4.3975473e-06 -214.66965 0 421513 -214.66965 -214.66965 -7.2045268e-07 8.0859291e-06 -6.8561783e-06 -3.3911088e-06 -214.66965 0 Loop time of 27.5226 on 1 procs for 636 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 = -214.669562604 -214.669651056 -214.669651056 Force two-norm initial, final = 0.120818 8.5736e-08 Force max component initial, final = 0.103795 2.52042e-08 Final line search alpha, max atom move = 1 2.52042e-08 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.682 | 25.682 | 25.682 | 0.0 | 93.31 Neigh | 0.32345 | 0.32345 | 0.32345 | 0.0 | 1.18 Comm | 0.44548 | 0.44548 | 0.44548 | 0.0 | 1.62 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.00 Modify | 0.0019953 | 0.0019953 | 0.0019953 | 0.0 | 0.01 Other | | 1.07 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 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 : 421513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421513 -214.69458 -214.69458 -11.278051 33.629538 -3.690962 -63.77273 -214.69458 0 421600 -214.69488 -214.69488 -1.7348929 -1.0352577 -1.5836772 -2.5857438 -214.69488 0 421700 -214.69488 -214.69488 -0.14186318 0.063031361 -0.65609481 0.1674739 -214.69488 0 421800 -214.69488 -214.69488 -0.06074305 -0.02334073 0.066089782 -0.2249782 -214.69488 0 421900 -214.69489 -214.69489 -0.23403112 -0.24072258 -0.41391761 -0.047453183 -214.69489 0 422000 -214.69489 -214.69489 -0.018281897 -0.02469732 -0.015445737 -0.014702633 -214.69489 0 422100 -214.69489 -214.69489 0.00018629908 0.00026428103 0.00019332005 0.00010129616 -214.69489 0 422200 -214.69489 -214.69489 -1.8862972e-05 -3.3667225e-06 -0.00019189038 0.00013866819 -214.69489 0 422300 -214.69489 -214.69489 -2.1211405e-09 1.1710501e-08 -1.2968867e-08 -5.1050554e-09 -214.69489 0 422400 -214.69489 -214.69489 -2.8037944e-09 -1.3345256e-09 1.320755e-08 -2.0284408e-08 -214.69489 0 422500 -214.69489 -214.69489 -1.3208037e-09 -8.2352249e-10 -1.3707989e-09 -1.7680896e-09 -214.69489 0 422580 -214.69489 -214.69489 2.3878283e-10 3.125089e-10 -7.847718e-11 4.8231678e-10 -214.69489 0 Loop time of 46.2782 on 1 procs for 1067 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 = -214.694579543 -214.694885058 -214.694885058 Force two-norm initial, final = 0.228714 2.25648e-12 Force max component initial, final = 0.198794 1.50358e-12 Final line search alpha, max atom move = 1 1.50358e-12 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.366 | 43.366 | 43.366 | 0.0 | 93.71 Neigh | 0.44956 | 0.44956 | 0.44956 | 0.0 | 0.97 Comm | 0.73089 | 0.73089 | 0.73089 | 0.0 | 1.58 Output | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.00 Modify | 0.02004 | 0.02004 | 0.02004 | 0.0 | 0.04 Other | | 1.711 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 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 : 422580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422580 -214.7306 -214.7306 -15.86323 48.168136 -5.0064602 -90.751367 -214.7306 0 422600 -214.73113 -214.73113 0.39563709 1.910379 -0.01383235 -0.70963539 -214.73113 0 422700 -214.73122 -214.73122 -0.10383209 -0.22348483 -0.24113678 0.15312533 -214.73122 0 422800 -214.73123 -214.73123 -0.18676036 -0.26135979 -0.082269387 -0.21665189 -214.73123 0 422900 -214.73123 -214.73123 0.21000404 0.10199917 -0.04360804 0.57162098 -214.73123 0 423000 -214.73123 -214.73123 0.019238632 -0.025263963 0.027294027 0.055685832 -214.73123 0 423100 -214.73123 -214.73123 -0.041622862 -0.024276846 0.00429826 -0.10489 -214.73123 0 423200 -214.73123 -214.73123 -0.033552029 -0.028549431 -0.079883286 0.0077766309 -214.73123 0 423300 -214.73123 -214.73123 0.0067640107 0.009238409 0.005757564 0.005296059 -214.73123 0 423400 -214.73123 -214.73123 -0.00048425765 -0.00054361402 -0.00038271425 -0.00052644469 -214.73123 0 423500 -214.73123 -214.73123 3.7698424e-05 0.00050819343 0.00043936133 -0.00083445949 -214.73123 0 423585 -214.73123 -214.73123 0.00018828942 0.00014237462 0.00049823858 -7.5744934e-05 -214.73123 0 Loop time of 41.0311 on 1 procs for 1005 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.730602185 -214.731226229 -214.731226229 Force two-norm initial, final = 0.32585 1.63605e-06 Force max component initial, final = 0.282867 1.55289e-06 Final line search alpha, max atom move = 1 1.55289e-06 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.1 | 38.1 | 38.1 | 0.0 | 92.86 Neigh | 0.46083 | 0.46083 | 0.46083 | 0.0 | 1.12 Comm | 0.71795 | 0.71795 | 0.71795 | 0.0 | 1.75 Output | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.00 Modify | 0.0030344 | 0.0030344 | 0.0030344 | 0.0 | 0.01 Other | | 1.749 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74798 ave 74798 max 74798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74798 Ave neighs/atom = 644.81 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 : 423585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423585 -214.77651 -214.77651 -20.337286 59.624602 -5.733298 -114.90316 -214.77651 0 423600 -214.77734 -214.77734 -9.5671323 -16.297501 -9.1076514 -3.2962442 -214.77734 0 423700 -214.77751 -214.77751 -0.30843901 0.00095044447 -0.077966659 -0.84830081 -214.77751 0 423800 -214.77752 -214.77752 -0.21528331 -0.31665818 -0.19303 -0.13616176 -214.77752 0 423900 -214.77752 -214.77752 0.20217775 0.35027617 -0.20332052 0.45957759 -214.77752 0 424000 -214.77752 -214.77752 0.0040353143 -0.010121612 -0.036971968 0.059199523 -214.77752 0 424100 -214.77752 -214.77752 0.00096640267 0.00064949596 0.00093536215 0.0013143499 -214.77752 0 424200 -214.77752 -214.77752 -0.0036206598 -0.0067237464 0.0015961077 -0.0057343407 -214.77752 0 424300 -214.77752 -214.77752 0.00013326016 0.00022079839 -1.9187588e-05 0.00019816969 -214.77752 0 424349 -214.77752 -214.77752 -0.00022454756 0.00053536752 -9.4393598e-07 -0.0012080663 -214.77752 0 Loop time of 32.6348 on 1 procs for 764 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 = -214.776508231 -214.777516787 -214.777516787 Force two-norm initial, final = 0.410462 4.18591e-06 Force max component initial, final = 0.358101 3.76545e-06 Final line search alpha, max atom move = 1 3.76545e-06 Iterations, force evaluations = 764 1527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.906 | 29.906 | 29.906 | 0.0 | 91.64 Neigh | 0.83705 | 0.83705 | 0.83705 | 0.0 | 2.56 Comm | 0.57153 | 0.57153 | 0.57153 | 0.0 | 1.75 Output | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.00 Modify | 0.0023355 | 0.0023355 | 0.0023355 | 0.0 | 0.01 Other | | 1.318 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424349 -214.83066 -214.83066 -23.9355 68.132823 -5.9656451 -133.97368 -214.83066 0 424400 -214.83198 -214.83198 -2.2179373 -0.49393476 4.383088 -10.542965 -214.83198 0 424500 -214.83206 -214.83206 -0.12635508 -0.078283701 0.068031369 -0.3688129 -214.83206 0 424600 -214.83206 -214.83206 0.36547084 0.27959222 0.67234852 0.14447177 -214.83206 0 424700 -214.83206 -214.83206 -0.049953648 -0.042396872 -0.19160534 0.08414127 -214.83206 0 424800 -214.83206 -214.83206 0.00088980136 -0.0043347136 0.010398737 -0.0033946191 -214.83206 0 424900 -214.83206 -214.83206 0.00018584792 0.00012224156 -0.0002742494 0.00070955161 -214.83206 0 425000 -214.83206 -214.83206 4.5983685e-06 -2.2333391e-06 1.8946869e-06 1.4133758e-05 -214.83206 0 425100 -214.83206 -214.83206 1.0150174e-08 3.312296e-07 8.3704854e-08 -3.8448393e-07 -214.83206 0 425200 -214.83206 -214.83206 -1.2940883e-09 -6.0989343e-09 -1.9521674e-09 4.1688369e-09 -214.83206 0 425300 -214.83206 -214.83206 -7.6312357e-10 -2.552833e-09 -5.6585273e-09 5.9219896e-09 -214.83206 0 425400 -214.83206 -214.83206 1.1010578e-09 1.487444e-09 -7.982075e-10 2.6139369e-09 -214.83206 0 425447 -214.83206 -214.83206 -4.8749466e-10 -3.3626377e-10 -7.4997425e-10 -3.7624596e-10 -214.83206 0 Loop time of 48.5783 on 1 procs for 1098 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 = -214.83066401 -214.832061735 -214.832061735 Force two-norm initial, final = 0.476528 3.43186e-12 Force max component initial, final = 0.417468 2.33674e-12 Final line search alpha, max atom move = 1 2.33674e-12 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.428 | 44.428 | 44.428 | 0.0 | 91.46 Neigh | 1.331 | 1.331 | 1.331 | 0.0 | 2.74 Comm | 0.76713 | 0.76713 | 0.76713 | 0.0 | 1.58 Output | 0.0014126 | 0.0014126 | 0.0014126 | 0.0 | 0.00 Modify | 0.023932 | 0.023932 | 0.023932 | 0.0 | 0.05 Other | | 2.027 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425447 -214.89088 -214.89088 -26.132221 73.958542 -5.912973 -146.44223 -214.89088 0 425500 -214.8925 -214.8925 2.7411746 0.91363281 4.2111884 3.0987024 -214.8925 0 425600 -214.89259 -214.89259 0.13821354 0.80708199 -2.1251544 1.732713 -214.89259 0 425700 -214.8926 -214.8926 -0.27082933 -0.39942865 0.35098422 -0.76404356 -214.8926 0 425800 -214.8926 -214.8926 0.0020873326 -0.022030137 0.0076360106 0.020656124 -214.8926 0 425900 -214.8926 -214.8926 0.0013049534 0.00084186284 0.0020552984 0.001017699 -214.8926 0 425945 -214.8926 -214.8926 -1.5613785e-05 1.4630645e-05 -3.5041192e-05 -2.6430808e-05 -214.8926 0 Loop time of 22.9433 on 1 procs for 498 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 = -214.890879353 -214.892597604 -214.892597604 Force two-norm initial, final = 0.520147 1.5074e-07 Force max component initial, final = 0.456236 1.09159e-07 Final line search alpha, max atom move = 1 1.09159e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.267 | 20.267 | 20.267 | 0.0 | 88.33 Neigh | 1.4685 | 1.4685 | 1.4685 | 0.0 | 6.40 Comm | 0.43572 | 0.43572 | 0.43572 | 0.0 | 1.90 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.021916 | 0.021916 | 0.021916 | 0.0 | 0.10 Other | | 0.75 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74946 ave 74946 max 74946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74946 Ave neighs/atom = 646.086 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425945 -214.95428 -214.95428 -27.219531 75.004002 -4.5928419 -152.06975 -214.95428 0 426000 -214.95612 -214.95612 -1.1905375 -5.7910324 -0.72676085 2.9461809 -214.95612 0 426100 -214.95618 -214.95618 0.87658639 1.583917 0.23141898 0.8144232 -214.95618 0 426200 -214.95619 -214.95619 0.11406441 0.051184718 0.33763696 -0.046628441 -214.95619 0 426300 -214.95619 -214.95619 0.036688791 0.02517245 0.028175986 0.056717935 -214.95619 0 426400 -214.95619 -214.95619 0.04695118 0.24732466 -0.04514194 -0.061329183 -214.95619 0 426500 -214.95619 -214.95619 0.01778348 0.043993812 0.082342866 -0.072986239 -214.95619 0 426600 -214.95619 -214.95619 -0.0053228178 -0.011676335 0.0001694949 -0.004461613 -214.95619 0 426700 -214.95619 -214.95619 -5.7723234e-06 5.5831078e-05 5.458936e-05 -0.00012773741 -214.95619 0 426800 -214.95619 -214.95619 1.1667128e-09 -4.2247702e-09 3.7244222e-09 4.0004863e-09 -214.95619 0 426900 -214.95619 -214.95619 -8.977127e-10 -2.3243414e-09 -3.2079201e-09 2.8391234e-09 -214.95619 0 427000 -214.95619 -214.95619 6.0220585e-10 1.7982553e-09 1.3217188e-09 -1.3133566e-09 -214.95619 0 427018 -214.95619 -214.95619 2.1910345e-10 1.3283569e-09 -6.9455938e-10 2.3512836e-11 -214.95619 0 Loop time of 46.9291 on 1 procs for 1073 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 = -214.954283649 -214.956186619 -214.956186619 Force two-norm initial, final = 0.537547 4.83185e-12 Force max component initial, final = 0.473674 4.13552e-12 Final line search alpha, max atom move = 1 4.13552e-12 Iterations, force evaluations = 1073 2145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.648 | 43.648 | 43.648 | 0.0 | 93.01 Neigh | 0.89774 | 0.89774 | 0.89774 | 0.0 | 1.91 Comm | 0.66674 | 0.66674 | 0.66674 | 0.0 | 1.42 Output | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.00 Modify | 0.0033689 | 0.0033689 | 0.0033689 | 0.0 | 0.01 Other | | 1.713 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427018 -215.0174 -215.0174 -26.449529 71.297642 -2.0085902 -148.63764 -215.0174 0 427100 -215.01922 -215.01922 2.7988862 3.0118357 5.6233492 -0.23852622 -215.01922 0 427200 -215.01927 -215.01927 0.083319377 0.45305043 -0.69430453 0.49121223 -215.01927 0 427300 -215.01927 -215.01927 0.21531507 -0.14610003 -0.0018638122 0.79390905 -215.01927 0 427400 -215.01927 -215.01927 0.086805234 0.1670717 -0.090104402 0.1834484 -215.01927 0 427500 -215.01927 -215.01927 0.017593456 -0.0062426482 0.052266758 0.0067562573 -215.01927 0 427600 -215.01927 -215.01927 0.0026142692 0.00291314 0.001306685 0.0036229825 -215.01927 0 427700 -215.01927 -215.01927 0.0054509637 0.00014880621 0.0046327881 0.011571297 -215.01927 0 427800 -215.01927 -215.01927 2.1943255e-05 0.00010614939 0.0001028089 -0.00014312853 -215.01927 0 427847 -215.01927 -215.01927 -9.5189951e-08 -2.5915315e-06 -3.744734e-06 6.0506956e-06 -215.01927 0 Loop time of 34.8371 on 1 procs for 829 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 = -215.017395172 -215.019267324 -215.019267324 Force two-norm initial, final = 0.522667 2.37958e-08 Force max component initial, final = 0.462888 1.88471e-08 Final line search alpha, max atom move = 1 1.88471e-08 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.79 | 31.79 | 31.79 | 0.0 | 91.25 Neigh | 0.92645 | 0.92645 | 0.92645 | 0.0 | 2.66 Comm | 0.71326 | 0.71326 | 0.71326 | 0.0 | 2.05 Output | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.00 Modify | 0.0023713 | 0.0023713 | 0.0023713 | 0.0 | 0.01 Other | | 1.405 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427847 -215.07614 -215.07614 -24.855597 61.512685 1.289226 -137.3687 -215.07614 0 427900 -215.07769 -215.07769 -0.9186653 -0.95651863 -0.026659371 -1.7728179 -215.07769 0 428000 -215.07776 -215.07776 -0.019317121 -0.95918157 -0.31516164 1.2163918 -215.07776 0 428100 -215.07776 -215.07776 -0.45278289 -0.82690862 -0.45174333 -0.079696717 -215.07776 0 428200 -215.07776 -215.07776 0.050870864 -0.61931266 0.064929478 0.70699578 -215.07776 0 428300 -215.07776 -215.07776 -0.0039470947 0.063702934 -0.0082397021 -0.067304516 -215.07776 0 428400 -215.07776 -215.07776 -0.00073872583 0.0037978933 0.016177216 -0.022191286 -215.07776 0 428500 -215.07776 -215.07776 0.011888037 0.0033724601 0.019094246 0.013197406 -215.07776 0 428600 -215.07776 -215.07776 0.00040021472 0.00032158225 0.00043713479 0.00044192713 -215.07776 0 428700 -215.07776 -215.07776 5.1693504e-06 9.5907036e-06 1.1165478e-05 -5.2481307e-06 -215.07776 0 428767 -215.07776 -215.07776 -2.6954527e-06 -2.9362557e-06 -2.0653124e-06 -3.0847901e-06 -215.07776 0 Loop time of 40.2162 on 1 procs for 920 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 = -215.076137363 -215.077762343 -215.077762343 Force two-norm initial, final = 0.477342 1.54716e-08 Force max component initial, final = 0.427712 9.6068e-09 Final line search alpha, max atom move = 1 9.6068e-09 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.003 | 37.003 | 37.003 | 0.0 | 92.01 Neigh | 0.95271 | 0.95271 | 0.95271 | 0.0 | 2.37 Comm | 0.63799 | 0.63799 | 0.63799 | 0.0 | 1.59 Output | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.00 Modify | 0.035267 | 0.035267 | 0.035267 | 0.0 | 0.09 Other | | 1.587 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428767 -215.12622 -215.12622 -20.703278 47.242581 6.1381042 -115.49052 -215.12622 0 428800 -215.1273 -215.1273 4.3991008 5.3086928 17.716018 -9.8274088 -215.1273 0 428900 -215.1274 -215.1274 0.026709783 -0.050657055 0.05995636 0.070830046 -215.1274 0 429000 -215.1274 -215.1274 -0.4418004 -0.44094115 -0.90532059 0.020860536 -215.1274 0 429100 -215.1274 -215.1274 -0.31914223 -0.47331056 -0.36428694 -0.11982919 -215.1274 0 429200 -215.1274 -215.1274 0.020158465 0.044171016 0.010199478 0.0061049022 -215.1274 0 429300 -215.1274 -215.1274 0.00079235912 0.0010201887 0.0015210509 -0.00016416224 -215.1274 0 429400 -215.1274 -215.1274 0.00025095738 0.00046033138 5.5151903e-05 0.00023738886 -215.1274 0 429500 -215.1274 -215.1274 -3.881981e-06 2.6026788e-05 -0.00012885707 9.1184342e-05 -215.1274 0 429546 -215.1274 -215.1274 -2.3517447e-08 -2.419469e-07 2.665249e-08 1.4474207e-07 -215.1274 0 Loop time of 34.0822 on 1 procs for 779 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 = -215.126224694 -215.127397992 -215.127397992 Force two-norm initial, final = 0.396469 9.81008e-09 Force max component initial, final = 0.359528 1.81215e-09 Final line search alpha, max atom move = 0.5 9.06074e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.918 | 30.918 | 30.918 | 0.0 | 90.71 Neigh | 0.85735 | 0.85735 | 0.85735 | 0.0 | 2.52 Comm | 0.68946 | 0.68946 | 0.68946 | 0.0 | 2.02 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.00 Modify | 0.002218 | 0.002218 | 0.002218 | 0.0 | 0.01 Other | | 1.615 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429546 -215.16359 -215.16359 -15.436619 27.554051 11.578903 -85.442812 -215.16359 0 429600 -215.16418 -215.16418 -0.77057133 -3.5609712 0.28270453 0.96655265 -215.16418 0 429700 -215.16424 -215.16424 -0.41445076 0.14805625 -0.60298519 -0.78842334 -215.16424 0 429800 -215.16424 -215.16424 -0.0056018507 0.03364654 -0.013878216 -0.036573876 -215.16424 0 429900 -215.16424 -215.16424 7.0285499e-06 0.00029634809 -0.00041996361 0.00014470117 -215.16424 0 430000 -215.16424 -215.16424 5.0001332e-06 7.3238692e-06 5.2545756e-06 2.4219547e-06 -215.16424 0 430010 -215.16424 -215.16424 1.8635663e-06 1.4457052e-06 2.2461934e-06 1.8988004e-06 -215.16424 0 Loop time of 20.9299 on 1 procs for 464 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 = -215.163585046 -215.164237731 -215.164237731 Force two-norm initial, final = 0.287561 4.00984e-08 Force max component initial, final = 0.26595 1.14429e-08 Final line search alpha, max atom move = 1 1.14429e-08 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.682 | 18.682 | 18.682 | 0.0 | 89.26 Neigh | 0.97392 | 0.97392 | 0.97392 | 0.0 | 4.65 Comm | 0.41455 | 0.41455 | 0.41455 | 0.0 | 1.98 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.021675 | 0.021675 | 0.021675 | 0.0 | 0.10 Other | | 0.8375 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430010 -215.1851 -215.1851 -8.509702 4.7729451 17.7798 -48.081851 -215.1851 0 430100 -215.18531 -215.18531 4.2125911 5.6520767 4.010104 2.9755927 -215.18531 0 430200 -215.18532 -215.18532 0.14083507 1.0566044 0.94936531 -1.5834645 -215.18532 0 430300 -215.18532 -215.18532 -0.0072251858 -0.02638075 0.019228358 -0.014523166 -215.18532 0 430400 -215.18532 -215.18532 0.00027690176 0.0072408995 0.0091460024 -0.015556197 -215.18532 0 430500 -215.18532 -215.18532 -5.1903857e-06 1.3245424e-05 -1.8212123e-05 -1.0604459e-05 -215.18532 0 430600 -215.18532 -215.18532 -8.3025697e-08 -1.4993938e-07 3.7240139e-08 -1.3637785e-07 -215.18532 0 430700 -215.18532 -215.18532 9.6034535e-09 -4.8535408e-08 6.9290178e-08 8.0555899e-09 -215.18532 0 430725 -215.18532 -215.18532 -4.4494632e-09 -3.3435987e-08 -1.8688869e-09 2.1956484e-08 -215.18532 0 Loop time of 32.2081 on 1 procs for 715 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 = -215.185100294 -215.185320193 -215.185320193 Force two-norm initial, final = 0.163718 1.31771e-10 Force max component initial, final = 0.149645 1.04053e-10 Final line search alpha, max atom move = 1 1.04053e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.536 | 28.536 | 28.536 | 0.0 | 88.60 Neigh | 1.5761 | 1.5761 | 1.5761 | 0.0 | 4.89 Comm | 0.7244 | 0.7244 | 0.7244 | 0.0 | 2.25 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.00 Modify | 0.0020616 | 0.0020616 | 0.0020616 | 0.0 | 0.01 Other | | 1.369 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 122 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430725 -215.18926 -215.18926 -1.6626532 -19.925235 23.681588 -8.7443122 -215.18926 0 430800 -215.18929 -215.18929 -0.37785869 -0.43855164 -1.1293345 0.4343101 -215.18929 0 430900 -215.18929 -215.18929 0.10499357 0.19361542 -0.17993846 0.30130375 -215.18929 0 431000 -215.18929 -215.18929 0.0011982706 -0.0036506532 0.0035194627 0.0037260024 -215.18929 0 431038 -215.18929 -215.18929 0.0035118511 -0.00013841659 0.0022326342 0.0084413356 -215.18929 0 Loop time of 13.556 on 1 procs for 313 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 = -215.189263991 -215.189288439 -215.189288439 Force two-norm initial, final = 0.100559 2.97099e-05 Force max component initial, final = 0.0736999 2.62708e-05 Final line search alpha, max atom move = 1 2.62708e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.638 | 12.638 | 12.638 | 0.0 | 93.23 Neigh | 0.18616 | 0.18616 | 0.18616 | 0.0 | 1.37 Comm | 0.19135 | 0.19135 | 0.19135 | 0.0 | 1.41 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.01 Other | | 0.5398 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431038 -215.17659 -215.17659 5.0462348 -43.15408 28.609746 29.683038 -215.17659 0 431100 -215.17669 -215.17669 0.12505163 0.19505179 0.020965124 0.15913797 -215.17669 0 431200 -215.1767 -215.1767 -0.007880452 0.069082736 -0.026455476 -0.066268616 -215.1767 0 431300 -215.1767 -215.1767 -0.0036642713 -0.015038517 -0.10949485 0.11354055 -215.1767 0 431400 -215.1767 -215.1767 -0.014076272 -0.01472843 -0.013612484 -0.013887903 -215.1767 0 431500 -215.1767 -215.1767 -1.4596247e-05 -1.0881019e-05 3.20794e-05 -6.4987122e-05 -215.1767 0 431600 -215.1767 -215.1767 -1.1691044e-06 -4.1753034e-05 -7.6045175e-05 0.0001142909 -215.1767 0 431603 -215.1767 -215.1767 2.0915403e-05 1.6116105e-06 3.6510271e-05 2.4624327e-05 -215.1767 0 Loop time of 24.6537 on 1 procs for 565 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 = -215.17658891 -215.176696029 -215.176696029 Force two-norm initial, final = 0.186965 1.4292e-07 Force max component initial, final = 0.134299 1.13611e-07 Final line search alpha, max atom move = 1 1.13611e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.68 | 22.68 | 22.68 | 0.0 | 91.99 Neigh | 0.3185 | 0.3185 | 0.3185 | 0.0 | 1.29 Comm | 0.41893 | 0.41893 | 0.41893 | 0.0 | 1.70 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.0016105 | 0.0016105 | 0.0016105 | 0.0 | 0.01 Other | | 1.234 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 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 : 431603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431603 -215.14946 -215.14946 11.495462 -62.05069 32.611213 63.925863 -215.14946 0 431700 -215.14984 -215.14984 0.099196945 0.19764903 1.059649 -0.95970723 -215.14984 0 431800 -215.14984 -215.14984 -0.14286792 0.033994776 -0.042150516 -0.42044803 -215.14984 0 431900 -215.14985 -215.14985 -0.16479533 -0.11725473 0.084470181 -0.46160145 -215.14985 0 432000 -215.14985 -215.14985 -0.081272721 0.045498733 -0.16862667 -0.12069022 -215.14985 0 432100 -215.14985 -215.14985 -0.0052353585 -0.0042409737 0.00045695774 -0.01192206 -215.14985 0 432200 -215.14985 -215.14985 -0.0040522195 -0.0018327969 -0.0030983893 -0.0072254723 -215.14985 0 432300 -215.14985 -215.14985 -0.0003085921 -0.00052665437 0.00010429432 -0.00050341625 -215.14985 0 432400 -215.14985 -215.14985 -1.4587776e-09 -4.3145598e-09 8.8768139e-09 -8.938587e-09 -215.14985 0 432500 -215.14985 -215.14985 1.3986538e-10 -9.1175743e-10 -7.1182326e-10 2.0431768e-09 -215.14985 0 432561 -215.14985 -215.14985 8.4066763e-10 1.1515592e-09 1.1695135e-10 1.2534923e-09 -215.14985 0 Loop time of 41.8586 on 1 procs for 958 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 = -215.149455333 -215.149849569 -215.149849569 Force two-norm initial, final = 0.298453 7.38304e-12 Force max component initial, final = 0.198949 3.90068e-12 Final line search alpha, max atom move = 1 3.90068e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.679 | 38.679 | 38.679 | 0.0 | 92.40 Neigh | 0.63213 | 0.63213 | 0.63213 | 0.0 | 1.51 Comm | 0.85342 | 0.85342 | 0.85342 | 0.0 | 2.04 Output | 0.020963 | 0.020963 | 0.020963 | 0.0 | 0.05 Modify | 0.0026698 | 0.0026698 | 0.0026698 | 0.0 | 0.01 Other | | 1.67 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432561 -215.11158 -215.11158 16.543538 -75.406728 34.590222 90.447119 -215.11158 0 432600 -215.11227 -215.11227 0.10606155 1.3976704 -0.018674241 -1.0608115 -215.11227 0 432700 -215.11232 -215.11232 0.12686812 0.27574304 -0.79206955 0.89693086 -215.11232 0 432800 -215.11232 -215.11232 0.22631774 0.19054634 0.26936679 0.21904009 -215.11232 0 432900 -215.11232 -215.11232 0.032970644 -0.26871458 0.31082303 0.056803484 -215.11232 0 433000 -215.11232 -215.11232 0.0064706879 0.01102728 -0.018815308 0.027200092 -215.11232 0 433100 -215.11232 -215.11232 -0.0021967565 -0.0028803713 0.0042156263 -0.0079255246 -215.11232 0 433200 -215.11232 -215.11232 0.0052798568 0.03576109 -0.0033656375 -0.016555882 -215.11232 0 433300 -215.11232 -215.11232 0.0082364435 0.0018948158 -0.00071227828 0.023526793 -215.11232 0 433400 -215.11232 -215.11232 -0.00076542375 -0.00092616404 -0.00017347772 -0.0011966295 -215.11232 0 433500 -215.11232 -215.11232 5.8460527e-05 0.0001122455 8.256261e-05 -1.9426525e-05 -215.11232 0 433600 -215.11232 -215.11232 -9.6733481e-07 -2.5760809e-06 -3.6688723e-06 3.3429488e-06 -215.11232 0 433609 -215.11232 -215.11232 2.0279959e-06 8.2392926e-07 8.9991262e-07 4.3601457e-06 -215.11232 0 Loop time of 45.453 on 1 procs for 1048 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 = -215.111582645 -215.112320449 -215.112320449 Force two-norm initial, final = 0.386808 1.42073e-08 Force max component initial, final = 0.281509 1.35686e-08 Final line search alpha, max atom move = 1 1.35686e-08 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.216 | 42.216 | 42.216 | 0.0 | 92.88 Neigh | 0.65663 | 0.65663 | 0.65663 | 0.0 | 1.44 Comm | 0.97003 | 0.97003 | 0.97003 | 0.0 | 2.13 Output | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.00 Modify | 0.0031385 | 0.0031385 | 0.0031385 | 0.0 | 0.01 Other | | 1.607 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 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 : 433609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433609 -215.08042 -215.08042 13.60846 -2.5172958 -31.951644 75.294321 -215.08042 0 433700 -215.0809 -215.0809 -0.035420963 0.22022212 -0.13202982 -0.19445518 -215.0809 0 433800 -215.0809 -215.0809 0.18991178 0.11984587 0.5257814 -0.075891918 -215.0809 0 433900 -215.0809 -215.0809 -0.22977831 -0.17266802 -0.18325722 -0.33340969 -215.0809 0 434000 -215.0809 -215.0809 -0.046599658 -0.055054899 -0.028787473 -0.055956603 -215.0809 0 434100 -215.0809 -215.0809 0.0030356728 -0.00019705929 0.0041002994 0.0052037785 -215.0809 0 434200 -215.0809 -215.0809 3.1055309e-05 7.6909186e-05 -4.4957269e-05 6.1214011e-05 -215.0809 0 434300 -215.0809 -215.0809 5.3701907e-06 1.015945e-05 4.0745458e-06 1.8765768e-06 -215.0809 0 434400 -215.0809 -215.0809 3.028772e-08 2.8014765e-08 3.4758882e-08 2.8089514e-08 -215.0809 0 434442 -215.0809 -215.0809 -1.8984841e-09 -3.1528179e-09 -1.0325032e-09 -1.5101312e-09 -215.0809 0 Loop time of 36.2577 on 1 procs for 833 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 = -215.080424117 -215.080898709 -215.080898709 Force two-norm initial, final = 0.25965 1.34131e-11 Force max component initial, final = 0.234373 9.81482e-12 Final line search alpha, max atom move = 1 9.81482e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.802 | 33.802 | 33.802 | 0.0 | 93.23 Neigh | 0.47767 | 0.47767 | 0.47767 | 0.0 | 1.32 Comm | 0.67675 | 0.67675 | 0.67675 | 0.0 | 1.87 Output | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.00 Modify | 0.0024078 | 0.0024078 | 0.0024078 | 0.0 | 0.01 Other | | 1.298 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 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 : 434442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434442 -215.03081 -215.03081 21.729107 -82.30201 27.796421 119.69291 -215.03081 0 434500 -215.03197 -215.03197 1.8428107 0.53413575 2.1215305 2.8727658 -215.03197 0 434600 -215.032 -215.032 -0.28460712 -1.7660724 0.26651353 0.6457375 -215.032 0 434700 -215.03201 -215.03201 -0.30869085 -0.18777606 -0.80122298 0.062926504 -215.03201 0 434800 -215.03201 -215.03201 -0.94612918 -0.6990203 -1.6196552 -0.51971201 -215.03201 0 434900 -215.03202 -215.03202 -0.0009634056 0.0045073045 0.0043871616 -0.011784683 -215.03202 0 435000 -215.03202 -215.03202 -0.0003457425 0.0019252352 0.0024940445 -0.0054565072 -215.03202 0 435100 -215.03202 -215.03202 3.1905172e-05 0.00063758659 0.0006037868 -0.0011456579 -215.03202 0 435200 -215.03202 -215.03202 -1.8324636e-06 -1.7753967e-05 -5.4014696e-06 1.7658046e-05 -215.03202 0 435226 -215.03202 -215.03202 3.9730743e-08 5.1523293e-08 2.7670614e-08 3.9998323e-08 -215.03202 0 Loop time of 35.0212 on 1 procs for 784 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.030810002 -215.032015643 -215.032015643 Force two-norm initial, final = 0.467246 3.45679e-10 Force max component initial, final = 0.372608 1.60471e-10 Final line search alpha, max atom move = 1 1.60471e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.471 | 31.471 | 31.471 | 0.0 | 89.86 Neigh | 1.3403 | 1.3403 | 1.3403 | 0.0 | 3.83 Comm | 0.51156 | 0.51156 | 0.51156 | 0.0 | 1.46 Output | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.00 Modify | 0.0021896 | 0.0021896 | 0.0021896 | 0.0 | 0.01 Other | | 1.696 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435226 -214.98052 -214.98052 22.486114 -83.68027 26.567772 124.57084 -214.98052 0 435300 -214.98175 -214.98175 2.9168125 3.5838509 -1.8417817 7.0083683 -214.98175 0 435400 -214.98178 -214.98178 0.11926709 0.32646328 -0.85767518 0.88901317 -214.98178 0 435500 -214.98178 -214.98178 0.24244383 0.14525323 0.089266944 0.49281132 -214.98178 0 435600 -214.98178 -214.98178 0.12394141 0.21317768 0.083749208 0.07489735 -214.98178 0 435700 -214.98178 -214.98178 0.095231234 0.15649699 0.14703803 -0.01784131 -214.98178 0 435800 -214.98178 -214.98178 0.0053374886 0.011426918 0.017739989 -0.013154441 -214.98178 0 435830 -214.98178 -214.98178 0.022652302 0.018032416 0.03104629 0.0188782 -214.98178 0 Loop time of 27.0805 on 1 procs for 604 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 = -214.980517979 -214.981782187 -214.981782187 Force two-norm initial, final = 0.481546 0.000129533 Force max component initial, final = 0.38785 9.6662e-05 Final line search alpha, max atom move = 1 9.6662e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.621 | 24.621 | 24.621 | 0.0 | 90.92 Neigh | 0.93379 | 0.93379 | 0.93379 | 0.0 | 3.45 Comm | 0.43455 | 0.43455 | 0.43455 | 0.0 | 1.60 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 Modify | 0.0017445 | 0.0017445 | 0.0017445 | 0.0 | 0.01 Other | | 1.089 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435830 -214.93269 -214.93269 21.795821 -78.996687 24.43752 119.94663 -214.93269 0 435900 -214.9338 -214.9338 -3.4229735 4.5431998 -8.9232293 -5.8888908 -214.9338 0 436000 -214.93383 -214.93383 -0.20576742 -0.49744561 0.31700556 -0.43686222 -214.93383 0 436100 -214.93383 -214.93383 -0.22187739 -0.27313003 -0.35647823 -0.036023908 -214.93383 0 436200 -214.93383 -214.93383 -0.004649061 -0.016574269 0.053477949 -0.050850863 -214.93383 0 436300 -214.93383 -214.93383 0.0074030066 0.019199703 -0.043502442 0.046511759 -214.93383 0 436400 -214.93383 -214.93383 0.0050872962 0.0075312435 0.005875182 0.001855463 -214.93383 0 436500 -214.93383 -214.93383 -0.00013175527 0.00010544368 -0.00026346435 -0.00023724515 -214.93383 0 436600 -214.93383 -214.93383 -1.5049927e-06 -3.9596191e-07 -2.2694643e-06 -1.849552e-06 -214.93383 0 436700 -214.93383 -214.93383 -1.1626445e-09 -4.3397452e-09 -6.5166439e-10 1.5034762e-09 -214.93383 0 436775 -214.93383 -214.93383 2.6079906e-09 4.6170258e-09 2.6128451e-09 5.9410086e-10 -214.93383 0 Loop time of 41.1523 on 1 procs for 945 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 = -214.932685157 -214.933827961 -214.933827961 Force two-norm initial, final = 0.460403 1.70176e-11 Force max component initial, final = 0.37351 1.43837e-11 Final line search alpha, max atom move = 1 1.43837e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.259 | 38.259 | 38.259 | 0.0 | 92.97 Neigh | 0.65095 | 0.65095 | 0.65095 | 0.0 | 1.58 Comm | 0.67671 | 0.67671 | 0.67671 | 0.0 | 1.64 Output | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.00 Modify | 0.0026443 | 0.0026443 | 0.0026443 | 0.0 | 0.01 Other | | 1.563 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 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 : 436775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436775 -214.89023 -214.89023 18.794438 -70.736592 20.738916 106.38099 -214.89023 0 436800 -214.89102 -214.89102 -7.5406736 8.9053071 -14.263855 -17.263473 -214.89102 0 436900 -214.89111 -214.89111 -2.0167265 0.81421525 -2.6074081 -4.2569867 -214.89111 0 437000 -214.89112 -214.89112 -0.17561844 -0.12166567 0.031902436 -0.4370921 -214.89112 0 437100 -214.89112 -214.89112 -0.12551006 -0.14672547 -0.009028292 -0.22077641 -214.89112 0 437200 -214.89112 -214.89112 0.067583503 0.10608749 0.05425324 0.042409779 -214.89112 0 437300 -214.89112 -214.89112 0.0041503216 -0.0083711073 0.02443477 -0.003612698 -214.89112 0 437400 -214.89112 -214.89112 -0.00082951671 -0.0020771461 -0.0010136081 0.00060220406 -214.89112 0 437477 -214.89112 -214.89112 6.0308769e-07 5.4027622e-06 -9.7721399e-06 6.1786408e-06 -214.89112 0 Loop time of 31.3514 on 1 procs for 702 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 = -214.890225993 -214.891120797 -214.891120797 Force two-norm initial, final = 0.40909 6.44426e-08 Force max component initial, final = 0.331318 3.04352e-08 Final line search alpha, max atom move = 1 3.04352e-08 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.205 | 28.205 | 28.205 | 0.0 | 89.96 Neigh | 1.1959 | 1.1959 | 1.1959 | 0.0 | 3.81 Comm | 0.54852 | 0.54852 | 0.54852 | 0.0 | 1.75 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.00 Modify | 0.002017 | 0.002017 | 0.002017 | 0.0 | 0.01 Other | | 1.4 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74682 ave 74682 max 74682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74682 Ave neighs/atom = 643.81 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437477 -214.85539 -214.85539 15.992862 -57.222161 16.734255 88.466491 -214.85539 0 437500 -214.85594 -214.85594 -9.2656234 5.1032263 -14.776601 -18.123496 -214.85594 0 437600 -214.85599 -214.85599 -1.1135243 -1.9365721 0.025546508 -1.4295472 -214.85599 0 437700 -214.85599 -214.85599 -0.1883521 -0.049128986 -0.48709568 -0.028831641 -214.85599 0 437800 -214.85599 -214.85599 0.28007852 0.4161705 0.23396938 0.19009569 -214.85599 0 437900 -214.85599 -214.85599 0.018907666 -0.041107347 -0.0090903658 0.10692071 -214.85599 0 438000 -214.85599 -214.85599 -0.0014526238 0.0019167862 -0.00018153002 -0.0060931276 -214.85599 0 438100 -214.85599 -214.85599 -0.00084579531 -0.0032998517 -0.00161717 0.0023796358 -214.85599 0 438194 -214.85599 -214.85599 -2.0120224e-08 -7.5767131e-07 8.1718714e-07 -1.1987651e-07 -214.85599 0 Loop time of 31.6593 on 1 procs for 717 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 = -214.855386476 -214.855992132 -214.855992132 Force two-norm initial, final = 0.337229 3.00783e-08 Force max component initial, final = 0.275561 6.82274e-09 Final line search alpha, max atom move = 0.5 3.41137e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.845 | 28.845 | 28.845 | 0.0 | 91.11 Neigh | 0.90919 | 0.90919 | 0.90919 | 0.0 | 2.87 Comm | 0.54364 | 0.54364 | 0.54364 | 0.0 | 1.72 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.00 Modify | 0.0019641 | 0.0019641 | 0.0019641 | 0.0 | 0.01 Other | | 1.359 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74686 ave 74686 max 74686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74686 Ave neighs/atom = 643.845 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438194 -214.82979 -214.82979 11.516775 -42.59932 12.211917 64.937728 -214.82979 0 438200 -214.83001 -214.83001 2.7637299 5.9377055 0.9023285 1.4511558 -214.83001 0 438300 -214.83012 -214.83012 -2.8562193 -1.8594673 -2.2510115 -4.4581791 -214.83012 0 438400 -214.83012 -214.83012 0.018919802 -0.003800416 0.097590172 -0.03703035 -214.83012 0 438500 -214.83012 -214.83012 -0.057659632 -0.026669468 -0.0083653147 -0.13794411 -214.83012 0 438600 -214.83012 -214.83012 0.0017624911 0.0025992495 0.0012028544 0.0014853693 -214.83012 0 438618 -214.83012 -214.83012 5.5054846e-05 -0.00027770404 0.00068156632 -0.00023869774 -214.83012 0 Loop time of 18.7263 on 1 procs for 424 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 = -214.8297942 -214.830122147 -214.830122147 Force two-norm initial, final = 0.248541 5.02213e-06 Force max component initial, final = 0.202296 2.12327e-06 Final line search alpha, max atom move = 1 2.12327e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.895 | 16.895 | 16.895 | 0.0 | 90.22 Neigh | 0.46004 | 0.46004 | 0.46004 | 0.0 | 2.46 Comm | 0.3515 | 0.3515 | 0.3515 | 0.0 | 1.88 Output | 0.021271 | 0.021271 | 0.021271 | 0.0 | 0.11 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.01 Other | | 0.9968 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74954 ave 74954 max 74954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74954 Ave neighs/atom = 646.155 Neighbor list builds = 47 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 : 438618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438618 -214.81453 -214.81453 6.6609774 -25.772183 7.1147677 38.640348 -214.81453 0 438700 -214.81464 -214.81464 -0.34135632 -0.024672311 -0.45404296 -0.54535369 -214.81464 0 438800 -214.81465 -214.81465 -0.099994639 0.037169415 0.035479012 -0.37263234 -214.81465 0 438900 -214.81465 -214.81465 0.011306178 0.012325852 0.017327498 0.0042651839 -214.81465 0 439000 -214.81465 -214.81465 0.00087054062 -0.00033155003 0.0001600678 0.0027831041 -214.81465 0 439100 -214.81465 -214.81465 6.537621e-05 5.2940231e-05 3.8965026e-05 0.00010422337 -214.81465 0 439200 -214.81465 -214.81465 7.2284652e-07 1.0147162e-06 2.6821251e-07 8.8561087e-07 -214.81465 0 439300 -214.81465 -214.81465 2.0529199e-09 6.6905117e-09 5.4530551e-09 -5.984807e-09 -214.81465 0 439400 -214.81465 -214.81465 1.0020944e-09 3.3918538e-09 -7.8165292e-11 -3.0740533e-10 -214.81465 0 439401 -214.81465 -214.81465 -8.0462487e-10 -3.5545384e-10 -8.7836542e-10 -1.1800554e-09 -214.81465 0 Loop time of 33.2491 on 1 procs for 783 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 = -214.814526433 -214.814645763 -214.814645763 Force two-norm initial, final = 0.148604 5.69329e-12 Force max component initial, final = 0.120384 3.67629e-12 Final line search alpha, max atom move = 1 3.67629e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.155 | 31.155 | 31.155 | 0.0 | 93.70 Neigh | 0.2906 | 0.2906 | 0.2906 | 0.0 | 0.87 Comm | 0.52103 | 0.52103 | 0.52103 | 0.0 | 1.57 Output | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.00 Modify | 0.0436 | 0.0436 | 0.0436 | 0.0 | 0.13 Other | | 1.238 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 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 : 439401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439401 -214.81018 -214.81018 2.0583332 -7.4840086 2.2797132 11.379295 -214.81018 0 439500 -214.81019 -214.81019 0.038524372 0.043542674 0.051064346 0.020966098 -214.81019 0 439600 -214.8102 -214.8102 0.031116581 0.058016612 0.023722677 0.011610455 -214.8102 0 439700 -214.8102 -214.8102 0.050750743 0.082991059 0.029853132 0.039408037 -214.8102 0 439800 -214.8102 -214.8102 -0.00012544081 0.00060554346 0.00223798 -0.0032198459 -214.8102 0 439900 -214.8102 -214.8102 -1.9683197e-05 -2.100196e-05 -2.0469167e-05 -1.7578463e-05 -214.8102 0 440000 -214.8102 -214.8102 1.7177697e-07 1.060231e-07 3.4106473e-07 6.8243077e-08 -214.8102 0 440060 -214.8102 -214.8102 2.2840146e-07 -3.170521e-07 1.9772592e-07 8.0453057e-07 -214.8102 0 Loop time of 26.7955 on 1 procs for 659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.810180798 -214.810195073 -214.810195073 Force two-norm initial, final = 0.043917 2.77536e-09 Force max component initial, final = 0.0354538 2.5066e-09 Final line search alpha, max atom move = 1 2.5066e-09 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.464 | 25.464 | 25.464 | 0.0 | 95.03 Neigh | 0.089861 | 0.089861 | 0.089861 | 0.0 | 0.34 Comm | 0.3561 | 0.3561 | 0.3561 | 0.0 | 1.33 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.0017459 | 0.0017459 | 0.0017459 | 0.0 | 0.01 Other | | 0.8837 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 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 : 440060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440060 -214.81691 -214.81691 -3.0001111 10.714144 -3.1228067 -16.591671 -214.81691 0 440100 -214.81693 -214.81693 0.51292197 1.851239 -0.70353498 0.39106193 -214.81693 0 440200 -214.81694 -214.81694 0.2864999 0.9345849 -0.3689662 0.293881 -214.81694 0 440300 -214.81694 -214.81694 0.017143771 -0.037145004 0.0019412419 0.086635076 -214.81694 0 440400 -214.81694 -214.81694 0.0060098996 -0.0046745856 0.034091504 -0.01138722 -214.81694 0 440500 -214.81694 -214.81694 -0.0051799669 -0.014952251 6.6844814e-05 -0.00065449417 -214.81694 0 440600 -214.81694 -214.81694 -1.4298116e-06 4.2134855e-05 -1.0193547e-05 -3.6230743e-05 -214.81694 0 440700 -214.81694 -214.81694 5.3834591e-08 8.5158227e-08 -2.6910592e-07 3.4545147e-07 -214.81694 0 440800 -214.81694 -214.81694 -1.5620512e-08 -1.6085986e-08 -1.9089e-08 -1.1686551e-08 -214.81694 0 440900 -214.81694 -214.81694 -3.4666683e-09 -1.0236101e-10 -4.8230545e-09 -5.4745895e-09 -214.81694 0 440911 -214.81694 -214.81694 -7.4882852e-10 1.317509e-08 -8.3825331e-09 -7.0390423e-09 -214.81694 0 Loop time of 34.6014 on 1 procs for 851 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.81691177 -214.816938154 -214.816938154 Force two-norm initial, final = 0.0634369 5.34847e-11 Force max component initial, final = 0.0516945 4.10471e-11 Final line search alpha, max atom move = 1 4.10471e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.559 | 32.559 | 32.559 | 0.0 | 94.10 Neigh | 0.15042 | 0.15042 | 0.15042 | 0.0 | 0.43 Comm | 0.50529 | 0.50529 | 0.50529 | 0.0 | 1.46 Output | 0.020984 | 0.020984 | 0.020984 | 0.0 | 0.06 Modify | 0.0024159 | 0.0024159 | 0.0024159 | 0.0 | 0.01 Other | | 1.364 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 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 : 440911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440911 -214.83448 -214.83448 -7.4960634 28.740586 -7.6877455 -43.541031 -214.83448 0 441000 -214.83463 -214.83463 -0.77764997 0.37888269 -1.8722547 -0.83957796 -214.83463 0 441100 -214.83463 -214.83463 0.0038649648 0.0050713251 -0.017945903 0.024469473 -214.83463 0 441200 -214.83463 -214.83463 -0.045701443 -0.041189469 -0.044122982 -0.051791877 -214.83463 0 441300 -214.83463 -214.83463 7.8364478e-05 -0.00095111948 -0.00018978206 0.001375995 -214.83463 0 441400 -214.83463 -214.83463 0.00071688515 0.0021166079 -0.00033626497 0.0003703125 -214.83463 0 441500 -214.83463 -214.83463 2.5967869e-06 2.1424548e-06 2.9036435e-06 2.7442626e-06 -214.83463 0 441600 -214.83463 -214.83463 3.0821022e-08 -2.4603882e-07 4.0303833e-07 -6.4536436e-08 -214.83463 0 441700 -214.83463 -214.83463 8.255376e-09 1.0163096e-08 6.5260795e-09 8.0769524e-09 -214.83463 0 441800 -214.83463 -214.83463 -2.5555584e-10 -1.0564981e-09 -1.8838227e-09 2.1736533e-09 -214.83463 0 441862 -214.83463 -214.83463 1.8179772e-10 -1.1556026e-10 5.9372187e-11 6.0158124e-10 -214.83463 0 Loop time of 38.8811 on 1 procs for 951 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.834479684 -214.834631871 -214.834631871 Force two-norm initial, final = 0.166763 3.29781e-12 Force max component initial, final = 0.135657 1.87439e-12 Final line search alpha, max atom move = 1 1.87439e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.243 | 36.243 | 36.243 | 0.0 | 93.21 Neigh | 0.43959 | 0.43959 | 0.43959 | 0.0 | 1.13 Comm | 0.63284 | 0.63284 | 0.63284 | 0.0 | 1.63 Output | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.00 Modify | 0.0024869 | 0.0024869 | 0.0024869 | 0.0 | 0.01 Other | | 1.563 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74998 ave 74998 max 74998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74998 Ave neighs/atom = 646.534 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 : 441862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441862 -214.86216 -214.86216 -12.148468 44.870206 -12.920975 -68.394636 -214.86216 0 441900 -214.86249 -214.86249 -5.7902593 -6.1795635 -9.9865879 -1.2046265 -214.86249 0 442000 -214.86253 -214.86253 0.074546122 0.43120746 -0.13102947 -0.076539619 -214.86253 0 442100 -214.86253 -214.86253 -0.0077844224 0.073320765 -0.029755669 -0.066918363 -214.86253 0 442200 -214.86253 -214.86253 -0.0060320719 -0.024605193 0.025071773 -0.018562796 -214.86253 0 442285 -214.86253 -214.86253 0.0083606088 0.0059167762 0.0031017342 0.016063316 -214.86253 0 Loop time of 18.0173 on 1 procs for 423 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.862155492 -214.862528836 -214.862528836 Force two-norm initial, final = 0.261799 5.45866e-05 Force max component initial, final = 0.21308 5.00483e-05 Final line search alpha, max atom move = 1 5.00483e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.925 | 15.925 | 15.925 | 0.0 | 88.39 Neigh | 0.83359 | 0.83359 | 0.83359 | 0.0 | 4.63 Comm | 0.40797 | 0.40797 | 0.40797 | 0.0 | 2.26 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0011816 | 0.0011816 | 0.0011816 | 0.0 | 0.01 Other | | 0.849 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74654 ave 74654 max 74654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74654 Ave neighs/atom = 643.569 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442285 -214.89875 -214.89875 -16.198296 58.499403 -16.946089 -90.148203 -214.89875 0 442300 -214.89928 -214.89928 15.810396 18.096663 16.558457 12.776066 -214.89928 0 442400 -214.89939 -214.89939 -1.1910775 -1.9335172 -2.3540257 0.71431032 -214.89939 0 442500 -214.8994 -214.8994 0.079396345 -0.13811274 0.76836337 -0.3920616 -214.8994 0 442600 -214.8994 -214.8994 0.21538187 0.19378753 0.63927082 -0.18691274 -214.8994 0 442700 -214.8994 -214.8994 -0.01426095 0.024117443 -0.017421785 -0.049478509 -214.8994 0 442800 -214.8994 -214.8994 -0.0021636612 0.0042487504 -0.0092451712 -0.001494563 -214.8994 0 442900 -214.8994 -214.8994 0.0097259559 0.0088565203 0.0030484946 0.017272853 -214.8994 0 443000 -214.8994 -214.8994 -7.281229e-05 -6.33627e-05 -7.5789637e-05 -7.9284533e-05 -214.8994 0 443080 -214.8994 -214.8994 -3.3768901e-08 -3.0234305e-08 -9.569446e-08 2.4622063e-08 -214.8994 0 Loop time of 32.9794 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -214.898750983 -214.899400977 -214.899400977 Force two-norm initial, final = 0.343875 1.84743e-09 Force max component initial, final = 0.280826 4.21729e-10 Final line search alpha, max atom move = 0.5 2.10865e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.177 | 30.177 | 30.177 | 0.0 | 91.50 Neigh | 0.78983 | 0.78983 | 0.78983 | 0.0 | 2.39 Comm | 0.608 | 0.608 | 0.608 | 0.0 | 1.84 Output | 0.016765 | 0.016765 | 0.016765 | 0.0 | 0.05 Modify | 0.002157 | 0.002157 | 0.002157 | 0.0 | 0.01 Other | | 1.385 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74686 ave 74686 max 74686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74686 Ave neighs/atom = 643.845 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443080 -214.9425 -214.9425 -18.94344 70.145123 -21.227155 -105.74829 -214.9425 0 443100 -214.94327 -214.94327 -9.4644121 -7.3865184 -4.7916661 -16.215052 -214.94327 0 443200 -214.94341 -214.94341 -2.6052089 -2.5121359 -1.5747399 -3.7287509 -214.94341 0 443300 -214.94342 -214.94342 -0.51179217 -0.99234497 -0.02289903 -0.5201325 -214.94342 0 443400 -214.94343 -214.94343 1.4797319 2.3415194 0.88527713 1.2123991 -214.94343 0 443500 -214.94343 -214.94343 0.0026641568 -0.018975478 0.13754442 -0.11057647 -214.94343 0 443600 -214.94343 -214.94343 -0.0016611961 -0.00083687985 -0.0025786042 -0.0015681042 -214.94343 0 443660 -214.94343 -214.94343 1.6481267e-05 7.9950438e-05 7.7702418e-06 -3.8276879e-05 -214.94343 0 Loop time of 24.4244 on 1 procs for 580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.942503938 -214.943427245 -214.943427245 Force two-norm initial, final = 0.406657 5.18717e-07 Force max component initial, final = 0.329382 2.48928e-07 Final line search alpha, max atom move = 1 2.48928e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.247 | 22.247 | 22.247 | 0.0 | 91.09 Neigh | 0.8926 | 0.8926 | 0.8926 | 0.0 | 3.65 Comm | 0.43761 | 0.43761 | 0.43761 | 0.0 | 1.79 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.021842 | 0.021842 | 0.021842 | 0.0 | 0.09 Other | | 0.8246 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74710 ave 74710 max 74710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74710 Ave neighs/atom = 644.052 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443660 -214.99101 -214.99101 -21.759057 76.455558 -24.04095 -117.69178 -214.99101 0 443700 -214.99201 -214.99201 -3.0471632 -6.7575036 -7.9281256 5.5441396 -214.99201 0 443800 -214.99215 -214.99215 -0.24504946 -2.6822012 2.3986662 -0.45161345 -214.99215 0 443900 -214.99216 -214.99216 -0.096156193 -0.17570484 0.25538099 -0.36814472 -214.99216 0 444000 -214.99216 -214.99216 -0.011767741 0.022470832 -0.0099249334 -0.047849121 -214.99216 0 444100 -214.99216 -214.99216 -0.00081614172 -0.00036619815 0.0012024248 -0.0032846518 -214.99216 0 444200 -214.99216 -214.99216 0.0014400504 0.0024863461 0.0019198398 -8.6034853e-05 -214.99216 0 444300 -214.99216 -214.99216 -0.00041900943 -8.2436899e-05 0.00028237803 -0.0014569694 -214.99216 0 444400 -214.99216 -214.99216 0.00090965501 0.00020192203 0.00096746625 0.0015595767 -214.99216 0 444500 -214.99216 -214.99216 -0.00037392335 -0.00050582982 -0.00079908771 0.00018314749 -214.99216 0 444600 -214.99216 -214.99216 4.9020187e-06 8.8140625e-05 2.8697212e-06 -7.6304291e-05 -214.99216 0 444700 -214.99216 -214.99216 2.2232456e-05 1.539425e-05 3.1112659e-05 2.0190459e-05 -214.99216 0 444800 -214.99216 -214.99216 7.0203472e-10 -4.0493535e-09 9.879389e-10 5.1675188e-09 -214.99216 0 444900 -214.99216 -214.99216 -2.7322395e-10 -7.4710369e-10 -8.0674205e-10 7.341739e-10 -214.99216 0 444980 -214.99216 -214.99216 -7.090458e-11 3.8682486e-11 4.3699629e-10 -6.8839252e-10 -214.99216 0 Loop time of 54.6393 on 1 procs for 1320 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.991013001 -214.992157113 -214.992157113 Force two-norm initial, final = 0.449936 4.63223e-12 Force max component initial, final = 0.366533 2.14422e-12 Final line search alpha, max atom move = 1 2.14422e-12 Iterations, force evaluations = 1320 2640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.457 | 50.457 | 50.457 | 0.0 | 92.35 Neigh | 0.9709 | 0.9709 | 0.9709 | 0.0 | 1.78 Comm | 1.0901 | 1.0901 | 1.0901 | 0.0 | 2.00 Output | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.00 Modify | 0.0036826 | 0.0036826 | 0.0036826 | 0.0 | 0.01 Other | | 2.117 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444980 -215.04124 -215.04124 -21.391091 80.159314 -25.559677 -118.77291 -215.04124 0 445000 -215.04231 -215.04231 -2.1024159 -3.0989973 -2.3482706 -0.85997977 -215.04231 0 445100 -215.04244 -215.04244 1.4382548 3.3770407 0.58449228 0.35323135 -215.04244 0 445200 -215.04245 -215.04245 -0.63856194 -0.54221117 -1.5302331 0.15675843 -215.04245 0 445300 -215.04245 -215.04245 0.32805721 0.96574855 -0.21323408 0.23165715 -215.04245 0 445400 -215.04246 -215.04246 0.0055172755 0.012219343 0.0064224222 -0.0020899386 -215.04246 0 445500 -215.04246 -215.04246 0.0095524267 0.015623297 -0.00072253437 0.013756518 -215.04246 0 445600 -215.04246 -215.04246 -1.5862387e-05 -0.00016139967 -9.1102781e-05 0.00020491529 -215.04246 0 445700 -215.04246 -215.04246 2.7899151e-06 -1.8594475e-07 -5.0923512e-07 9.0649252e-06 -215.04246 0 445761 -215.04246 -215.04246 5.6641477e-10 -7.2470283e-09 9.865697e-09 -9.1942436e-10 -215.04246 0 Loop time of 33.1993 on 1 procs for 781 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 = -215.041236196 -215.042456754 -215.042456754 Force two-norm initial, final = 0.459939 1.06947e-10 Force max component initial, final = 0.369841 3.07205e-11 Final line search alpha, max atom move = 1 3.07205e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.238 | 30.238 | 30.238 | 0.0 | 91.08 Neigh | 1.0839 | 1.0839 | 1.0839 | 0.0 | 3.26 Comm | 0.844 | 0.844 | 0.844 | 0.0 | 2.54 Output | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.00 Modify | 0.0021379 | 0.0021379 | 0.0021379 | 0.0 | 0.01 Other | | 1.031 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 Neighbor list builds = 89 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445761 -215.08945 -215.08945 -20.447116 78.11058 -26.257318 -113.19461 -215.08945 0 445800 -215.09047 -215.09047 9.6963826 12.248869 11.605886 5.2343932 -215.09047 0 445900 -215.09057 -215.09057 2.000348 -1.2552797 1.9608903 5.2954336 -215.09057 0 446000 -215.09058 -215.09058 0.097481222 0.89532784 0.35391147 -0.95679564 -215.09058 0 446100 -215.09058 -215.09058 0.0016872107 -0.15881265 -0.59275675 0.75663103 -215.09058 0 446200 -215.09058 -215.09058 0.023028867 0.024608281 0.026181879 0.018296442 -215.09058 0 446300 -215.09058 -215.09058 -0.010328041 -0.014211716 0.0031958657 -0.019968273 -215.09058 0 446400 -215.09058 -215.09058 -0.00022626357 -0.00079067445 -0.00071343311 0.00082531685 -215.09058 0 446500 -215.09058 -215.09058 6.7208631e-06 1.2727414e-05 -6.2798716e-05 7.0233891e-05 -215.09058 0 446600 -215.09058 -215.09058 -2.5963039e-07 9.6337623e-08 -1.9058556e-07 -6.8464322e-07 -215.09058 0 446700 -215.09058 -215.09058 -2.0841305e-08 -3.2416307e-08 -6.266821e-09 -2.3840786e-08 -215.09058 0 446800 -215.09058 -215.09058 -3.4857774e-09 -1.6010548e-10 -1.4096884e-08 3.7996573e-09 -215.09058 0 446900 -215.09058 -215.09058 -8.7019076e-10 -2.5587685e-09 6.117966e-10 -6.6360036e-10 -215.09058 0 446984 -215.09058 -215.09058 6.6756791e-11 9.5475484e-10 7.4263146e-10 -1.4971159e-09 -215.09058 0 Loop time of 50.8226 on 1 procs for 1223 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.089451712 -215.090582944 -215.090582944 Force two-norm initial, final = 0.442289 6.63708e-12 Force max component initial, final = 0.352417 4.66188e-12 Final line search alpha, max atom move = 1 4.66188e-12 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.766 | 46.766 | 46.766 | 0.0 | 92.02 Neigh | 1.2328 | 1.2328 | 1.2328 | 0.0 | 2.43 Comm | 0.90123 | 0.90123 | 0.90123 | 0.0 | 1.77 Output | 0.021131 | 0.021131 | 0.021131 | 0.0 | 0.04 Modify | 0.0033405 | 0.0033405 | 0.0033405 | 0.0 | 0.01 Other | | 1.898 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446984 -215.13149 -215.13149 -17.691753 70.052835 -25.486884 -97.641211 -215.13149 0 447000 -215.1322 -215.1322 -5.5670689 -8.2327006 -2.8460791 -5.6224271 -215.1322 0 447100 -215.13234 -215.13234 -0.07413099 -2.3972916 0.90056859 1.27433 -215.13234 0 447200 -215.13236 -215.13236 0.15152909 0.15629556 -0.067876227 0.36616794 -215.13236 0 447300 -215.13236 -215.13236 -0.086681726 -0.054936369 0.17198645 -0.37709526 -215.13236 0 447400 -215.13236 -215.13236 -0.0049636157 0.016476242 0.024384456 -0.055751545 -215.13236 0 447500 -215.13236 -215.13236 -0.04536067 -0.043859638 -0.025294939 -0.066927432 -215.13236 0 447600 -215.13236 -215.13236 -0.00016504105 -0.00039688048 0.00030517649 -0.00040341916 -215.13236 0 447700 -215.13236 -215.13236 -2.1184513e-06 -2.4161639e-06 -5.7410448e-06 1.8018548e-06 -215.13236 0 447787 -215.13236 -215.13236 -1.1594254e-07 -1.2815746e-07 -6.830067e-08 -1.5136948e-07 -215.13236 0 Loop time of 33.8502 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.131492297 -215.132361881 -215.132361881 Force two-norm initial, final = 0.387913 2.06909e-09 Force max component initial, final = 0.30395 5.81548e-10 Final line search alpha, max atom move = 0.5 2.90774e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.626 | 30.626 | 30.626 | 0.0 | 90.48 Neigh | 1.226 | 1.226 | 1.226 | 0.0 | 3.62 Comm | 0.56355 | 0.56355 | 0.56355 | 0.0 | 1.66 Output | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.00 Modify | 0.002214 | 0.002214 | 0.002214 | 0.0 | 0.01 Other | | 1.432 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447787 -215.16311 -215.16311 -12.907842 57.066629 -22.99183 -72.798326 -215.16311 0 447800 -215.16349 -215.16349 3.8251801 0.33440899 5.1539859 5.9871455 -215.16349 0 447900 -215.16361 -215.16361 0.031627262 0.37161843 -0.16014091 -0.11659573 -215.16361 0 448000 -215.16361 -215.16361 0.025117504 0.016223312 0.01582104 0.043308161 -215.16361 0 448100 -215.16361 -215.16361 0.10684589 -0.078636004 0.28932885 0.10984481 -215.16361 0 448200 -215.16361 -215.16361 -0.00099704079 -0.011469789 -0.011177917 0.019656583 -215.16361 0 448300 -215.16361 -215.16361 -0.002219132 -0.0090484683 0.0027705772 -0.00037950494 -215.16361 0 448303 -215.16361 -215.16361 0.0096967391 0.0091270565 0.0092314936 0.010731667 -215.16361 0 Loop time of 21.9145 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.163111698 -215.163611642 -215.163611642 Force two-norm initial, final = 0.300711 5.29293e-05 Force max component initial, final = 0.226588 3.3407e-05 Final line search alpha, max atom move = 1 3.3407e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.745 | 19.745 | 19.745 | 0.0 | 90.10 Neigh | 0.92482 | 0.92482 | 0.92482 | 0.0 | 4.22 Comm | 0.45934 | 0.45934 | 0.45934 | 0.0 | 2.10 Output | 0.0018673 | 0.0018673 | 0.0018673 | 0.0 | 0.01 Modify | 0.0014441 | 0.0014441 | 0.0014441 | 0.0 | 0.01 Other | | 0.782 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448303 -215.18056 -215.18056 -6.8187268 38.356432 -19.017565 -39.795047 -215.18056 0 448400 -215.18072 -215.18072 -0.7602417 -0.38090584 -0.75710314 -1.1427161 -215.18072 0 448500 -215.18073 -215.18073 -0.3601823 -0.1290877 -0.67552108 -0.27593812 -215.18073 0 448600 -215.18073 -215.18073 -0.32830329 -0.56444875 -0.12367421 -0.2967869 -215.18073 0 448700 -215.18073 -215.18073 -0.048086309 0.087295831 -0.090876914 -0.14067784 -215.18073 0 448800 -215.18073 -215.18073 -0.0069030978 -0.0076200238 0.0095551473 -0.022644417 -215.18073 0 448900 -215.18073 -215.18073 -0.011346533 -0.032596101 -0.037100459 0.035656961 -215.18073 0 449000 -215.18073 -215.18073 -0.0034672361 0.0066128709 -0.014706759 -0.00230782 -215.18073 0 449100 -215.18073 -215.18073 3.6887066e-05 3.1482884e-05 4.0798669e-05 3.8379645e-05 -215.18073 0 449200 -215.18073 -215.18073 6.3227779e-09 1.0016053e-07 -1.1964223e-07 3.8450035e-08 -215.18073 0 449300 -215.18073 -215.18073 2.8083493e-09 9.2858582e-09 -8.7855587e-09 7.9247484e-09 -215.18073 0 449395 -215.18073 -215.18073 -5.1999689e-10 -2.5454003e-10 -7.6247817e-10 -5.4297247e-10 -215.18073 0 Loop time of 44.5915 on 1 procs for 1092 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.180563288 -215.180728149 -215.180728149 Force two-norm initial, final = 0.184028 4.17726e-12 Force max component initial, final = 0.123853 2.3732e-12 Final line search alpha, max atom move = 1 2.3732e-12 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.876 | 41.876 | 41.876 | 0.0 | 93.91 Neigh | 0.34646 | 0.34646 | 0.34646 | 0.0 | 0.78 Comm | 0.54544 | 0.54544 | 0.54544 | 0.0 | 1.22 Output | 0.020963 | 0.020963 | 0.020963 | 0.0 | 0.05 Modify | 0.0030453 | 0.0030453 | 0.0030453 | 0.0 | 0.01 Other | | 1.799 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 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 : 449395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449395 -215.18132 -215.18132 0.23901524 15.499612 -13.983316 -0.79925004 -215.18132 0 449400 -215.18133 -215.18133 -0.87707941 -1.0510859 -0.2834293 -1.2967231 -215.18133 0 449500 -215.18134 -215.18134 0.33507083 0.31479784 -0.038779313 0.72919395 -215.18134 0 449600 -215.18134 -215.18134 -0.015768353 0.064336384 0.14548193 -0.25712337 -215.18134 0 449700 -215.18134 -215.18134 0.074432655 0.044424226 -0.021851473 0.20072521 -215.18134 0 449800 -215.18134 -215.18134 0.039546165 0.071426404 0.0074736176 0.039738473 -215.18134 0 449900 -215.18134 -215.18134 0.0013737925 0.0012328159 0.0012954046 0.001593157 -215.18134 0 450000 -215.18134 -215.18134 3.4145297e-05 1.2934234e-05 6.1595371e-05 2.7906287e-05 -215.18134 0 450100 -215.18134 -215.18134 1.2271822e-07 -1.2451512e-06 -1.6435387e-06 3.2568446e-06 -215.18134 0 450200 -215.18134 -215.18134 9.9582323e-09 1.1913863e-08 1.1089399e-08 6.8714349e-09 -215.18134 0 450300 -215.18134 -215.18134 5.76173e-09 3.1142071e-08 -2.685631e-08 1.2999429e-08 -215.18134 0 450343 -215.18134 -215.18134 -1.5394044e-08 -1.4765226e-08 -5.9486014e-09 -2.5468303e-08 -215.18134 0 Loop time of 38.5338 on 1 procs for 948 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.181323281 -215.181338109 -215.181338109 Force two-norm initial, final = 0.0654724 1.00365e-10 Force max component initial, final = 0.048237 7.92614e-11 Final line search alpha, max atom move = 1 7.92614e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.297 | 36.297 | 36.297 | 0.0 | 94.20 Neigh | 0.13887 | 0.13887 | 0.13887 | 0.0 | 0.36 Comm | 0.60525 | 0.60525 | 0.60525 | 0.0 | 1.57 Output | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.00 Modify | 0.043331 | 0.043331 | 0.043331 | 0.0 | 0.11 Other | | 1.448 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 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 : 450343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450343 -215.16468 -215.16468 6.7696223 -9.4594963 -8.5956825 38.364046 -215.16468 0 450400 -215.16481 -215.16481 0.37703712 0.13410266 0.625318 0.3716907 -215.16481 0 450500 -215.16482 -215.16482 -0.010018763 0.16876343 -0.088452205 -0.11036752 -215.16482 0 450600 -215.16482 -215.16482 0.071450163 0.026099574 0.026976346 0.16127457 -215.16482 0 450700 -215.16482 -215.16482 0.0012593913 -0.0028555233 0.0079856725 -0.0013519753 -215.16482 0 450800 -215.16482 -215.16482 0.0016669267 0.0010837728 0.0024335858 0.0014834215 -215.16482 0 450900 -215.16482 -215.16482 1.3286129e-05 4.4307768e-05 1.7891668e-05 -2.2341049e-05 -215.16482 0 451000 -215.16482 -215.16482 8.664091e-06 1.2391513e-05 1.5183646e-05 -1.5828866e-06 -215.16482 0 451100 -215.16482 -215.16482 6.8175021e-09 7.1060285e-07 -2.4003902e-07 -4.5011132e-07 -215.16482 0 451123 -215.16482 -215.16482 -2.3628503e-10 4.1689003e-08 -4.8563101e-08 6.1652427e-09 -215.16482 0 Loop time of 31.9422 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.16468031 -215.164821164 -215.164821164 Force two-norm initial, final = 0.128764 3.08007e-10 Force max component initial, final = 0.119395 1.51145e-10 Final line search alpha, max atom move = 1 1.51145e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.678 | 29.678 | 29.678 | 0.0 | 92.91 Neigh | 0.31828 | 0.31828 | 0.31828 | 0.0 | 1.00 Comm | 0.52267 | 0.52267 | 0.52267 | 0.0 | 1.64 Output | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.00 Modify | 0.022505 | 0.022505 | 0.022505 | 0.0 | 0.07 Other | | 1.401 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 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 : 451123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451123 -215.13194 -215.13194 14.25793 -32.573322 -2.6351976 77.982309 -215.13194 0 451200 -215.13245 -215.13245 0.64354148 0.58858132 0.62694684 0.71509627 -215.13245 0 451300 -215.13246 -215.13246 0.0090693559 -0.043441135 0.3549147 -0.2842655 -215.13246 0 451400 -215.13246 -215.13246 0.026298706 -0.029609024 0.18322108 -0.07471594 -215.13246 0 451500 -215.13246 -215.13246 0.0021738315 0.001019127 -0.0069314528 0.01243382 -215.13246 0 451600 -215.13246 -215.13246 0.0041169458 0.0016884184 0.0013573661 0.0093050529 -215.13246 0 451700 -215.13246 -215.13246 7.206726e-07 1.7606688e-06 1.5984612e-06 -1.1971121e-06 -215.13246 0 451800 -215.13246 -215.13246 3.1426078e-07 7.0195252e-07 -1.5418902e-06 1.78272e-06 -215.13246 0 451870 -215.13246 -215.13246 -6.6083793e-09 -5.8032542e-09 9.8660797e-09 -2.3887963e-08 -215.13246 0 Loop time of 30.7267 on 1 procs for 747 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.131937708 -215.13246347 -215.13246347 Force two-norm initial, final = 0.268312 8.97132e-11 Force max component initial, final = 0.242703 7.43367e-11 Final line search alpha, max atom move = 1 7.43367e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.661 | 28.661 | 28.661 | 0.0 | 93.28 Neigh | 0.53035 | 0.53035 | 0.53035 | 0.0 | 1.73 Comm | 0.3416 | 0.3416 | 0.3416 | 0.0 | 1.11 Output | 0.0208 | 0.0208 | 0.0208 | 0.0 | 0.07 Modify | 0.0020139 | 0.0020139 | 0.0020139 | 0.0 | 0.01 Other | | 1.171 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 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 : 451870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451870 -215.08615 -215.08615 19.566233 -52.768111 2.4129812 109.05383 -215.08615 0 451900 -215.08707 -215.08707 -0.77870786 -0.16068708 1.4600699 -3.6355064 -215.08707 0 452000 -215.08717 -215.08717 -0.63698545 -0.33480905 -1.0878752 -0.48827209 -215.08717 0 452100 -215.08717 -215.08717 0.29903551 0.59598762 0.28348486 0.017634044 -215.08717 0 452200 -215.08717 -215.08717 0.0076889049 -0.0026216927 -0.16271269 0.1884011 -215.08717 0 452300 -215.08717 -215.08717 -0.0074281693 -0.012354061 0.0031580342 -0.013088482 -215.08717 0 452381 -215.08717 -215.08717 0.00016652835 0.00091001381 -0.00079313198 0.00038270321 -215.08717 0 Loop time of 21.5018 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.086151697 -215.087170877 -215.087170877 Force two-norm initial, final = 0.384266 4.39596e-06 Force max component initial, final = 0.339438 2.83353e-06 Final line search alpha, max atom move = 1 2.83353e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.605 | 19.605 | 19.605 | 0.0 | 91.18 Neigh | 0.67996 | 0.67996 | 0.67996 | 0.0 | 3.16 Comm | 0.40822 | 0.40822 | 0.40822 | 0.0 | 1.90 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.001333 | 0.001333 | 0.001333 | 0.0 | 0.01 Other | | 0.807 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452381 -215.03139 -215.03139 24.44051 -67.046573 6.8066721 133.56143 -215.03139 0 452400 -215.03265 -215.03265 -2.6960896 -18.650473 1.4380613 9.1241425 -215.03265 0 452500 -215.03285 -215.03285 0.31573417 2.2026194 -3.4108216 2.1554047 -215.03285 0 452600 -215.03285 -215.03285 0.0695221 0.17018715 0.18027945 -0.14190031 -215.03285 0 452700 -215.03285 -215.03285 0.18718655 0.20601731 0.56106474 -0.20552241 -215.03285 0 452800 -215.03285 -215.03285 -0.00094754337 0.0016449675 -0.011770305 0.0072827078 -215.03285 0 452900 -215.03285 -215.03285 0.00065373042 -0.00012691178 0.001017532 0.001070571 -215.03285 0 453000 -215.03285 -215.03285 -9.0028339e-07 2.1708663e-05 -9.2489199e-06 -1.5160594e-05 -215.03285 0 453100 -215.03285 -215.03285 -2.4095818e-09 5.3017679e-08 -4.8120172e-08 -1.2126253e-08 -215.03285 0 453142 -215.03285 -215.03285 -1.0186483e-08 -9.8295067e-09 -7.5619666e-09 -1.3167975e-08 -215.03285 0 Loop time of 31.9734 on 1 procs for 761 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.031388055 -215.032854046 -215.032854046 Force two-norm initial, final = 0.474089 8.29811e-11 Force max component initial, final = 0.415774 4.09837e-11 Final line search alpha, max atom move = 1 4.09837e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.022 | 29.022 | 29.022 | 0.0 | 90.77 Neigh | 0.98632 | 0.98632 | 0.98632 | 0.0 | 3.08 Comm | 0.50048 | 0.50048 | 0.50048 | 0.0 | 1.57 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.00 Modify | 0.0020459 | 0.0020459 | 0.0020459 | 0.0 | 0.01 Other | | 1.462 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 Neighbor list builds = 87 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453142 -214.97205 -214.97205 26.228479 -77.353216 9.7276714 146.31098 -214.97205 0 453200 -214.97368 -214.97368 -2.3231629 1.1392768 -3.5859775 -4.5227879 -214.97368 0 453300 -214.97377 -214.97377 -0.13917894 -0.2188056 1.442221 -1.6409523 -214.97377 0 453400 -214.97377 -214.97377 0.027319807 0.064784078 -0.080128528 0.097303871 -214.97377 0 453500 -214.97378 -214.97378 0.11059947 0.12540813 0.087628709 0.11876158 -214.97378 0 453600 -214.97378 -214.97378 0.0012265505 0.00032526435 0.0017587959 0.0015955912 -214.97378 0 453700 -214.97378 -214.97378 0.00049752044 -0.0019453791 0.0063858701 -0.0029479297 -214.97378 0 453800 -214.97378 -214.97378 9.4894438e-06 -0.00013585745 0.0001510356 1.3290182e-05 -214.97378 0 453887 -214.97378 -214.97378 -9.9464771e-07 -1.9873769e-06 -2.8410442e-08 -9.681558e-07 -214.97378 0 Loop time of 31.2029 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.972052557 -214.973775951 -214.973775951 Force two-norm initial, final = 0.52521 1.6049e-08 Force max component initial, final = 0.455537 6.19072e-09 Final line search alpha, max atom move = 1 6.19072e-09 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.243 | 28.243 | 28.243 | 0.0 | 90.52 Neigh | 1.0883 | 1.0883 | 1.0883 | 0.0 | 3.49 Comm | 0.609 | 0.609 | 0.609 | 0.0 | 1.95 Output | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.00 Modify | 0.0020018 | 0.0020018 | 0.0020018 | 0.0 | 0.01 Other | | 1.26 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74770 ave 74770 max 74770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74770 Ave neighs/atom = 644.569 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453887 -214.91224 -214.91224 27.305958 -80.164429 11.184002 150.8983 -214.91224 0 453900 -214.9136 -214.9136 -10.444174 12.370485 -18.479436 -25.223571 -214.9136 0 454000 -214.914 -214.914 0.43862621 -0.52740242 1.4479725 0.39530859 -214.914 0 454100 -214.914 -214.914 0.13585746 0.28227142 -0.54591134 0.67121229 -214.914 0 454200 -214.914 -214.914 -0.14462261 0.53029353 -0.67529062 -0.28887075 -214.914 0 454300 -214.914 -214.914 0.011504426 0.021155655 0.014031133 -0.00067351108 -214.914 0 454400 -214.914 -214.914 0.014083087 0.020839926 0.004925498 0.016483837 -214.914 0 454500 -214.914 -214.914 0.0052918972 0.01953485 -0.010825938 0.0071667803 -214.914 0 454599 -214.914 -214.914 -7.6533564e-05 -0.0002753626 -0.00025804086 0.00030380276 -214.914 0 Loop time of 29.8841 on 1 procs for 712 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.912235383 -214.914001669 -214.914001669 Force two-norm initial, final = 0.542263 4.37499e-06 Force max component initial, final = 0.469904 9.89267e-07 Final line search alpha, max atom move = 1 9.89267e-07 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.002 | 27.002 | 27.002 | 0.0 | 90.36 Neigh | 1.1295 | 1.1295 | 1.1295 | 0.0 | 3.78 Comm | 0.41824 | 0.41824 | 0.41824 | 0.0 | 1.40 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.001935 | 0.001935 | 0.001935 | 0.0 | 0.01 Other | | 1.332 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 Neighbor list builds = 94 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454599 -214.85552 -214.85552 25.542433 -78.881866 11.455834 144.05333 -214.85552 0 454600 -214.85566 -214.85566 -17.860773 -27.330511 -3.8618156 -22.389991 -214.85566 0 454700 -214.85703 -214.85703 -2.2796017 -2.462525 -1.4503367 -2.9259434 -214.85703 0 454800 -214.8571 -214.8571 -0.3948448 -0.30867644 0.049122717 -0.92498068 -214.8571 0 454900 -214.8571 -214.8571 0.11292459 -0.11493448 0.4191372 0.034571036 -214.8571 0 455000 -214.85711 -214.85711 0.047175679 0.0086225859 0.12475482 0.0081496317 -214.85711 0 455100 -214.85711 -214.85711 0.03551348 0.034259633 0.063565778 0.0087150299 -214.85711 0 455200 -214.85711 -214.85711 0.018984051 -0.012200163 0.011559834 0.057592483 -214.85711 0 455300 -214.85711 -214.85711 0.020821955 -0.011925205 0.016020966 0.058370103 -214.85711 0 455400 -214.85711 -214.85711 -0.00065331517 0.0069586156 -0.0078112505 -0.0011073106 -214.85711 0 455500 -214.85711 -214.85711 -4.9754303e-07 -1.5335252e-07 5.043902e-08 -1.3897156e-06 -214.85711 0 455600 -214.85711 -214.85711 1.613386e-08 -1.0848204e-07 -2.8466177e-07 4.4154539e-07 -214.85711 0 455700 -214.85711 -214.85711 -2.9432883e-09 1.7196522e-09 -8.8664734e-09 -1.6830436e-09 -214.85711 0 455785 -214.85711 -214.85711 -1.82351e-09 -3.240107e-09 2.5143879e-09 -4.744811e-09 -214.85711 0 Loop time of 49.5339 on 1 procs for 1186 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.855519273 -214.857105449 -214.857105449 Force two-norm initial, final = 0.521312 1.9627e-11 Force max component initial, final = 0.448674 1.47758e-11 Final line search alpha, max atom move = 1 1.47758e-11 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.1 | 45.1 | 45.1 | 0.0 | 91.05 Neigh | 1.5268 | 1.5268 | 1.5268 | 0.0 | 3.08 Comm | 1.0497 | 1.0497 | 1.0497 | 0.0 | 2.12 Output | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.00 Modify | 0.0032179 | 0.0032179 | 0.0032179 | 0.0 | 0.01 Other | | 1.854 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74934 ave 74934 max 74934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74934 Ave neighs/atom = 645.983 Neighbor list builds = 136 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455785 -214.80475 -214.80475 23.393519 -71.478968 11.056939 130.60259 -214.80475 0 455800 -214.80579 -214.80579 -1.3972467 -4.1623446 -2.3618034 2.3324078 -214.80579 0 455900 -214.80601 -214.80601 -1.3302499 -0.063244116 -3.026733 -0.90077246 -214.80601 0 456000 -214.80602 -214.80602 -0.71345418 -0.35593004 -0.14470757 -1.6397249 -214.80602 0 456100 -214.80602 -214.80602 0.63721468 0.61825628 0.089977564 1.2034102 -214.80602 0 456200 -214.80602 -214.80602 0.040433818 0.048069583 0.029043488 0.044188383 -214.80602 0 456300 -214.80602 -214.80602 0.021659951 -0.020520867 0.068155365 0.017345355 -214.80602 0 456400 -214.80602 -214.80602 0.00047044234 0.0013062556 0.0010770917 -0.00097202028 -214.80602 0 456500 -214.80602 -214.80602 -4.9951922e-05 0.00045772464 -0.00051552138 -9.2059024e-05 -214.80602 0 456600 -214.80602 -214.80602 -1.2880926e-07 -1.0108081e-07 -1.5900864e-07 -1.2633833e-07 -214.80602 0 456700 -214.80602 -214.80602 7.4574766e-11 1.0005021e-10 -3.1291202e-10 4.365861e-10 -214.80602 0 456800 -214.80602 -214.80602 2.6241281e-10 -4.1315258e-12 1.1722747e-09 -3.8090475e-10 -214.80602 0 456806 -214.80602 -214.80602 -6.1265588e-10 -1.341639e-09 -5.1806435e-10 2.1735739e-11 -214.80602 0 Loop time of 42.212 on 1 procs for 1021 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.804745313 -214.806021201 -214.806021201 Force two-norm initial, final = 0.472678 4.58833e-12 Force max component initial, final = 0.406855 4.18124e-12 Final line search alpha, max atom move = 1 4.18124e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.81 | 38.81 | 38.81 | 0.0 | 91.94 Neigh | 1.0687 | 1.0687 | 1.0687 | 0.0 | 2.53 Comm | 0.59442 | 0.59442 | 0.59442 | 0.0 | 1.41 Output | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.00 Modify | 0.0027223 | 0.0027223 | 0.0027223 | 0.0 | 0.01 Other | | 1.736 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456806 -214.76214 -214.76214 19.622476 -60.692779 9.5901117 109.97009 -214.76214 0 456900 -214.763 -214.763 -2.1063935 -1.8936295 -6.1168115 1.6912606 -214.763 0 457000 -214.76303 -214.76303 0.78905169 1.453395 0.56774534 0.34601477 -214.76303 0 457100 -214.76304 -214.76304 -0.21910116 -0.61777253 -0.33837489 0.29884394 -214.76304 0 457200 -214.76304 -214.76304 0.037428079 -0.085295625 0.0032029832 0.19437688 -214.76304 0 457300 -214.76304 -214.76304 0.031749058 0.0227364 0.037625316 0.034885458 -214.76304 0 457400 -214.76304 -214.76304 0.0052260249 0.0068292306 0.025437139 -0.016588295 -214.76304 0 457500 -214.76304 -214.76304 0.0049554075 0.0068076454 0.0073540681 0.00070450911 -214.76304 0 457600 -214.76304 -214.76304 0.000718311 -0.0053508751 -0.00031163209 0.0078174402 -214.76304 0 457700 -214.76304 -214.76304 1.4316935e-05 -6.3116696e-05 7.7790788e-05 2.8276714e-05 -214.76304 0 457800 -214.76304 -214.76304 1.5411674e-07 8.015988e-08 2.2156894e-07 1.6062139e-07 -214.76304 0 457900 -214.76304 -214.76304 1.0063678e-09 1.8118155e-09 -5.1795223e-10 1.72524e-09 -214.76304 0 458000 -214.76304 -214.76304 2.9231997e-10 2.8052769e-09 -2.4486006e-09 5.2028365e-10 -214.76304 0 458007 -214.76304 -214.76304 3.6456161e-09 -9.4278351e-10 8.4057473e-09 3.4738845e-09 -214.76304 0 Loop time of 50.5519 on 1 procs for 1201 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.762139223 -214.763037985 -214.763037985 Force two-norm initial, final = 0.398869 2.89521e-11 Force max component initial, final = 0.342639 2.61917e-11 Final line search alpha, max atom move = 1 2.61917e-11 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.012 | 46.012 | 46.012 | 0.0 | 91.02 Neigh | 1.958 | 1.958 | 1.958 | 0.0 | 3.87 Comm | 0.76904 | 0.76904 | 0.76904 | 0.0 | 1.52 Output | 0.016989 | 0.016989 | 0.016989 | 0.0 | 0.03 Modify | 0.0032313 | 0.0032313 | 0.0032313 | 0.0 | 0.01 Other | | 1.792 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 164 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458007 -214.72929 -214.72929 14.682877 -48.182539 7.1802313 85.050939 -214.72929 0 458100 -214.72981 -214.72981 0.027394367 2.0057629 -1.259299 -0.66428087 -214.72981 0 458200 -214.72983 -214.72983 0.22807783 -0.053003683 0.76476123 -0.027524048 -214.72983 0 458300 -214.72983 -214.72983 0.059085762 0.044448123 0.6762574 -0.54344823 -214.72983 0 458400 -214.72983 -214.72983 0.018090959 -0.0051546316 0.013783494 0.045644015 -214.72983 0 458500 -214.72983 -214.72983 -0.00039368095 -0.0024599101 8.5368505e-05 0.0011934987 -214.72983 0 458600 -214.72983 -214.72983 0.00098995087 -0.0029058386 0.0060827318 -0.00020704063 -214.72983 0 458700 -214.72983 -214.72983 0.00028632393 -8.318e-06 -1.6807469e-05 0.00088409725 -214.72983 0 458800 -214.72983 -214.72983 -3.0212758e-07 -1.4242006e-07 -4.6452847e-07 -2.994342e-07 -214.72983 0 458900 -214.72983 -214.72983 -6.266413e-08 -5.0102563e-08 -1.1297632e-07 -2.4913508e-08 -214.72983 0 459000 -214.72983 -214.72983 -8.4641208e-10 -8.0471598e-11 -4.0451856e-09 1.586421e-09 -214.72983 0 459078 -214.72983 -214.72983 -3.8562609e-10 -1.3088496e-09 8.029713e-10 -6.5099998e-10 -214.72983 0 Loop time of 44.1585 on 1 procs for 1071 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.72929453 -214.729829889 -214.729829889 Force two-norm initial, final = 0.310307 5.90011e-12 Force max component initial, final = 0.265036 4.07973e-12 Final line search alpha, max atom move = 1 4.07973e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.92 | 40.92 | 40.92 | 0.0 | 92.67 Neigh | 0.76166 | 0.76166 | 0.76166 | 0.0 | 1.72 Comm | 0.79943 | 0.79943 | 0.79943 | 0.0 | 1.81 Output | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.00 Modify | 0.019308 | 0.019308 | 0.019308 | 0.0 | 0.04 Other | | 1.657 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459078 -214.70731 -214.70731 10.148871 -31.964249 5.178217 57.232646 -214.70731 0 459100 -214.70752 -214.70752 2.2557238 4.3458005 1.2468219 1.1745491 -214.70752 0 459200 -214.70756 -214.70756 0.013034374 -0.74571069 1.4368909 -0.65207712 -214.70756 0 459300 -214.70756 -214.70756 0.034169187 0.21143227 -0.19512178 0.086197067 -214.70756 0 459400 -214.70756 -214.70756 -0.040704167 -0.036152415 0.35137972 -0.43733981 -214.70756 0 459500 -214.70756 -214.70756 -0.0015706203 -0.0027899439 -0.0027033594 0.00078144225 -214.70756 0 459600 -214.70756 -214.70756 8.2020022e-05 0.00035822224 -0.00046418111 0.00035201894 -214.70756 0 459700 -214.70756 -214.70756 5.0092684e-07 5.6473707e-07 5.5266357e-07 3.8537987e-07 -214.70756 0 459800 -214.70756 -214.70756 1.3019255e-09 -9.1295702e-09 1.3460337e-08 -4.2499013e-10 -214.70756 0 459900 -214.70756 -214.70756 1.2034788e-10 -1.8199073e-09 1.7501834e-09 4.3076761e-10 -214.70756 0 459993 -214.70756 -214.70756 2.7811773e-10 1.5422066e-09 -1.332813e-10 -5.7457215e-10 -214.70756 0 Loop time of 39.3451 on 1 procs for 915 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 = -214.707313831 -214.707557339 -214.707557339 Force two-norm initial, final = 0.208228 5.46282e-12 Force max component initial, final = 0.178369 4.80723e-12 Final line search alpha, max atom move = 1 4.80723e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.698 | 36.698 | 36.698 | 0.0 | 93.27 Neigh | 0.58562 | 0.58562 | 0.58562 | 0.0 | 1.49 Comm | 0.70615 | 0.70615 | 0.70615 | 0.0 | 1.79 Output | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.00 Modify | 0.0028377 | 0.0028377 | 0.0028377 | 0.0 | 0.01 Other | | 1.352 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74958 ave 74958 max 74958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74958 Ave neighs/atom = 646.19 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459993 -214.69689 -214.69689 4.3859644 -15.829925 2.3647302 26.623088 -214.69689 0 460000 -214.69693 -214.69693 -0.83674164 -2.1500485 -0.42199169 0.061815301 -214.69693 0 460100 -214.69695 -214.69695 -0.083007254 -0.19668779 -0.48749947 0.43516549 -214.69695 0 460200 -214.69695 -214.69695 0.16891172 0.06903216 -0.086467369 0.52417038 -214.69695 0 460300 -214.69695 -214.69695 0.1465543 0.32917538 0.21097592 -0.10048839 -214.69695 0 460400 -214.69695 -214.69695 -0.0010701183 0.20021698 0.026239852 -0.22966719 -214.69695 0 460500 -214.69695 -214.69695 -0.0046870341 -0.0029260534 -0.02409918 0.012964131 -214.69695 0 460600 -214.69695 -214.69695 -0.046076928 -0.056347267 -0.034724681 -0.047158836 -214.69695 0 460700 -214.69695 -214.69695 -0.0036510015 0.057914816 -0.082723209 0.013855389 -214.69695 0 460800 -214.69695 -214.69695 -0.00026911511 -0.00060032432 0.00018543616 -0.00039245716 -214.69695 0 460900 -214.69695 -214.69695 -6.0491193e-06 -4.1679424e-06 -5.9069728e-06 -8.0724426e-06 -214.69695 0 461000 -214.69695 -214.69695 -1.3354086e-08 -5.7613564e-09 -2.3149963e-08 -1.115094e-08 -214.69695 0 461100 -214.69695 -214.69695 3.914217e-10 4.1922152e-10 -1.2106966e-10 8.7611325e-10 -214.69695 0 461200 -214.69695 -214.69695 6.1560882e-11 -1.0294619e-10 1.2240112e-09 -9.3638239e-10 -214.69695 0 461224 -214.69695 -214.69695 2.4260895e-10 1.0586216e-09 -4.0597349e-10 7.5178699e-11 -214.69695 0 Loop time of 52.8913 on 1 procs for 1231 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 = -214.696889559 -214.696947885 -214.696947885 Force two-norm initial, final = 0.0985 3.66524e-12 Force max component initial, final = 0.0829788 3.29979e-12 Final line search alpha, max atom move = 1 3.29979e-12 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.795 | 49.795 | 49.795 | 0.0 | 94.15 Neigh | 0.29524 | 0.29524 | 0.29524 | 0.0 | 0.56 Comm | 0.89548 | 0.89548 | 0.89548 | 0.0 | 1.69 Output | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.00 Modify | 0.023842 | 0.023842 | 0.023842 | 0.0 | 0.05 Other | | 1.881 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9585 ave 9585 max 9585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75018 ave 75018 max 75018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75018 Ave neighs/atom = 646.707 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 : 461224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461224 -214.69832 -214.69832 -0.77813829 1.6864794 -0.52192493 -3.4989694 -214.69832 0 461300 -214.69832 -214.69832 -0.067168111 -0.029599328 -0.15970377 -0.012201239 -214.69832 0 461400 -214.69832 -214.69832 0.036764229 0.18523177 0.0012656834 -0.07620477 -214.69832 0 461500 -214.69832 -214.69832 -0.026542324 -0.11440514 0.034295586 0.00048257959 -214.69832 0 461600 -214.69832 -214.69832 -0.0012212213 -0.0019226412 -0.0028950419 0.0011540192 -214.69832 0 461700 -214.69832 -214.69832 0.0012545538 -0.00050467193 -0.00011867764 0.004387011 -214.69832 0 461800 -214.69832 -214.69832 6.4821173e-06 -2.0720677e-05 -4.6638609e-05 8.6805639e-05 -214.69832 0 461900 -214.69832 -214.69832 1.6848565e-08 1.3524413e-07 9.6802867e-08 -1.815013e-07 -214.69832 0 462000 -214.69832 -214.69832 3.7751977e-09 -4.1185547e-09 8.7265273e-09 6.7176205e-09 -214.69832 0 462100 -214.69832 -214.69832 4.3137311e-09 -2.0602716e-09 1.3002576e-08 1.9988885e-09 -214.69832 0 462200 -214.69832 -214.69832 1.6083505e-10 -2.9577975e-09 -1.9139091e-09 5.3542117e-09 -214.69832 0 462258 -214.69832 -214.69832 2.5085048e-10 2.1802083e-09 2.1104872e-09 -3.5381441e-09 -214.69832 0 Loop time of 43.7235 on 1 procs for 1034 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 = -214.698317616 -214.698323934 -214.698323934 Force two-norm initial, final = 0.0135842 1.45787e-11 Force max component initial, final = 0.010906 1.10281e-11 Final line search alpha, max atom move = 1 1.10281e-11 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.083 | 41.083 | 41.083 | 0.0 | 93.96 Neigh | 0.093705 | 0.093705 | 0.093705 | 0.0 | 0.21 Comm | 0.54482 | 0.54482 | 0.54482 | 0.0 | 1.25 Output | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.00 Modify | 0.0028989 | 0.0028989 | 0.0028989 | 0.0 | 0.01 Other | | 1.998 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75002 ave 75002 max 75002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75002 Ave neighs/atom = 646.569 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 : 462258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462258 -214.71156 -214.71156 -5.6011445 19.076967 -2.9165815 -32.963819 -214.71156 0 462300 -214.71165 -214.71165 -3.9155151 -6.6105689 1.9682279 -7.1042042 -214.71165 0 462400 -214.71165 -214.71165 -0.10646203 -0.092023185 -0.101802 -0.12556089 -214.71165 0 462500 -214.71165 -214.71165 0.30533816 0.094948529 0.32782853 0.49323741 -214.71165 0 462600 -214.71165 -214.71165 -0.021740862 -0.0017973788 -0.0067818211 -0.056643386 -214.71165 0 462700 -214.71165 -214.71165 0.0014616393 0.0021732296 0.00027350242 0.0019381859 -214.71165 0 462796 -214.71165 -214.71165 0.00021912819 0.00026087488 0.00015644662 0.00024006308 -214.71165 0 Loop time of 21.9565 on 1 procs for 538 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.711564869 -214.711652753 -214.711652753 Force two-norm initial, final = 0.121093 1.41164e-06 Force max component initial, final = 0.102745 8.13033e-07 Final line search alpha, max atom move = 1 8.13033e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.33 | 20.33 | 20.33 | 0.0 | 92.59 Neigh | 0.28069 | 0.28069 | 0.28069 | 0.0 | 1.28 Comm | 0.47154 | 0.47154 | 0.47154 | 0.0 | 2.15 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0014935 | 0.0014935 | 0.0014935 | 0.0 | 0.01 Other | | 0.873 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74810 ave 74810 max 74810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74810 Ave neighs/atom = 644.914 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 : 462796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462796 -214.73623 -214.73623 -10.882628 35.020517 -5.3761994 -62.292202 -214.73623 0 462800 -214.7364 -214.7364 25.880575 53.895651 -1.7412605 25.487336 -214.7364 0 462900 -214.73653 -214.73653 -0.6605461 -0.79329505 -0.45582559 -0.73251766 -214.73653 0 463000 -214.73653 -214.73653 -0.17751882 -0.18885649 -0.45644053 0.11274055 -214.73653 0 463100 -214.73653 -214.73653 0.080596085 -0.14546149 0.21086186 0.17638788 -214.73653 0 463200 -214.73653 -214.73653 -0.046630628 -0.17650539 0.058445999 -0.021832487 -214.73653 0 463300 -214.73653 -214.73653 -0.0059807149 -0.0086360732 -0.014553758 0.0052476867 -214.73653 0 463400 -214.73653 -214.73653 -0.010024545 0.00055027389 0.0027206616 -0.03334457 -214.73653 0 463500 -214.73653 -214.73653 -0.00019595397 -0.0031783016 0.019649063 -0.017058624 -214.73653 0 463600 -214.73653 -214.73653 4.3568288e-05 0.00035222496 -0.00029019596 6.8675865e-05 -214.73653 0 463700 -214.73653 -214.73653 -2.7114457e-07 -3.3035782e-07 -2.6497044e-07 -2.1810546e-07 -214.73653 0 463800 -214.73653 -214.73653 3.4267706e-09 3.5832072e-09 3.3543455e-09 3.3427592e-09 -214.73653 0 463900 -214.73653 -214.73653 -2.1127017e-09 -1.2225701e-09 -1.0818413e-09 -4.0336935e-09 -214.73653 0 463992 -214.73653 -214.73653 1.3480029e-10 5.8592866e-10 6.508444e-10 -8.3237218e-10 -214.73653 0 Loop time of 49.1908 on 1 procs for 1196 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.736231255 -214.736527928 -214.736527928 Force two-norm initial, final = 0.226936 3.98592e-12 Force max component initial, final = 0.194149 2.59446e-12 Final line search alpha, max atom move = 1 2.59446e-12 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.788 | 45.788 | 45.788 | 0.0 | 93.08 Neigh | 0.41046 | 0.41046 | 0.41046 | 0.0 | 0.83 Comm | 0.88751 | 0.88751 | 0.88751 | 0.0 | 1.80 Output | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.00 Modify | 0.0032732 | 0.0032732 | 0.0032732 | 0.0 | 0.01 Other | | 2.1 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 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 : 463992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463992 -214.77152 -214.77152 -15.093402 49.484722 -7.0248108 -87.740118 -214.77152 0 464000 -214.77192 -214.77192 -1.6878569 3.4788112 -8.8852061 0.34282413 -214.77192 0 464100 -214.77211 -214.77211 -0.027389218 -0.4494813 1.5717221 -1.2044084 -214.77211 0 464200 -214.77212 -214.77212 -0.17849795 -0.14766161 -0.12784902 -0.25998322 -214.77212 0 464300 -214.77212 -214.77212 0.0024565246 0.0045491746 0.0083330193 -0.0055126202 -214.77212 0 464400 -214.77212 -214.77212 0.0023547439 0.0021477126 0.0017592861 0.0031572331 -214.77212 0 464500 -214.77212 -214.77212 2.7465545e-06 -4.8177403e-07 -6.3114575e-06 1.5032895e-05 -214.77212 0 464600 -214.77212 -214.77212 2.9459426e-10 -1.6324287e-09 1.207554e-09 1.3086575e-09 -214.77212 0 464606 -214.77212 -214.77212 2.1214915e-08 -2.1097914e-08 5.0608954e-08 3.4133704e-08 -214.77212 0 Loop time of 25.2836 on 1 procs for 614 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.771519973 -214.772117469 -214.772117469 Force two-norm initial, final = 0.319771 2.30918e-10 Force max component initial, final = 0.27344 1.57714e-10 Final line search alpha, max atom move = 1 1.57714e-10 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.27 | 23.27 | 23.27 | 0.0 | 92.04 Neigh | 0.61307 | 0.61307 | 0.61307 | 0.0 | 2.42 Comm | 0.38914 | 0.38914 | 0.38914 | 0.0 | 1.54 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.0017242 | 0.0017242 | 0.0017242 | 0.0 | 0.01 Other | | 1.009 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74842 ave 74842 max 74842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74842 Ave neighs/atom = 645.19 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464606 -214.8162 -214.8162 -19.574185 61.40343 -9.3291293 -110.79686 -214.8162 0 464700 -214.81716 -214.81716 -0.9045449 1.1449841 -1.2981946 -2.5604242 -214.81716 0 464800 -214.81716 -214.81716 0.044483257 0.085877146 0.069305112 -0.021732488 -214.81716 0 464900 -214.81716 -214.81716 0.035655804 -0.033946477 0.031330973 0.10958291 -214.81716 0 465000 -214.81716 -214.81716 -0.013160253 -0.01799066 -0.014278241 -0.0072118563 -214.81716 0 465100 -214.81716 -214.81716 -0.00082011271 -0.00075886726 -0.00078078136 -0.00092068952 -214.81716 0 465200 -214.81716 -214.81716 -2.8966192e-06 -3.2384212e-06 -2.5007862e-06 -2.9506502e-06 -214.81716 0 465300 -214.81716 -214.81716 4.3818515e-09 6.6445239e-08 6.1542996e-08 -1.1484268e-07 -214.81716 0 465400 -214.81716 -214.81716 -2.3885531e-09 -2.6960423e-09 -1.6385727e-09 -2.8310441e-09 -214.81716 0 465488 -214.81716 -214.81716 -1.8597257e-10 1.6354908e-09 -1.9272442e-09 -2.6616433e-10 -214.81716 0 Loop time of 36.1259 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.816202243 -214.81716003 -214.81716003 Force two-norm initial, final = 0.402167 9.30059e-12 Force max component initial, final = 0.345255 6.00512e-12 Final line search alpha, max atom move = 1 6.00512e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.471 | 33.471 | 33.471 | 0.0 | 92.65 Neigh | 0.5043 | 0.5043 | 0.5043 | 0.0 | 1.40 Comm | 0.54585 | 0.54585 | 0.54585 | 0.0 | 1.51 Output | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.00 Modify | 0.002399 | 0.002399 | 0.002399 | 0.0 | 0.01 Other | | 1.602 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465488 -214.86853 -214.86853 -23.100689 69.555262 -10.391861 -128.46547 -214.86853 0 465500 -214.86954 -214.86954 4.6030925 4.9248631 4.2575836 4.6268308 -214.86954 0 465600 -214.86982 -214.86982 -0.03346262 0.98955124 -0.20253688 -0.88740222 -214.86982 0 465700 -214.86984 -214.86984 -0.090326112 -0.073373188 -0.41928401 0.22167886 -214.86984 0 465800 -214.86984 -214.86984 -0.054887209 0.13482927 -0.043608603 -0.2558823 -214.86984 0 465900 -214.86984 -214.86984 0.081306332 -0.014749931 0.12195749 0.13671144 -214.86984 0 466000 -214.86984 -214.86984 0.00073562359 0.00038911218 0.00037851411 0.0014392445 -214.86984 0 466100 -214.86984 -214.86984 0.0004863319 0.00054510648 0.00058101243 0.00033287678 -214.86984 0 466200 -214.86984 -214.86984 1.8526386e-07 -3.1331738e-07 -2.7915548e-07 1.1482644e-06 -214.86984 0 466300 -214.86984 -214.86984 1.6861524e-07 1.8575078e-07 1.1615295e-07 2.0394198e-07 -214.86984 0 466366 -214.86984 -214.86984 2.4357304e-09 -6.5238689e-09 1.1990152e-08 1.8409083e-09 -214.86984 0 Loop time of 36.6164 on 1 procs for 878 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.868531352 -214.869838705 -214.869838705 Force two-norm initial, final = 0.463755 4.51198e-11 Force max component initial, final = 0.400251 3.73542e-11 Final line search alpha, max atom move = 1 3.73542e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.303 | 33.303 | 33.303 | 0.0 | 90.95 Neigh | 1.2199 | 1.2199 | 1.2199 | 0.0 | 3.33 Comm | 0.62176 | 0.62176 | 0.62176 | 0.0 | 1.70 Output | 0.016876 | 0.016876 | 0.016876 | 0.0 | 0.05 Modify | 0.022799 | 0.022799 | 0.022799 | 0.0 | 0.06 Other | | 1.432 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466366 -214.92614 -214.92614 -25.288519 75.261134 -11.358083 -139.76861 -214.92614 0 466400 -214.92759 -214.92759 -0.69667732 2.118453 -2.3285123 -1.8799727 -214.92759 0 466500 -214.92771 -214.92771 0.13229381 0.36445038 0.44223037 -0.40979932 -214.92771 0 466600 -214.92772 -214.92772 -0.047294462 0.31606224 -0.2816999 -0.17624572 -214.92772 0 466700 -214.92772 -214.92772 -0.078460323 -0.2891352 -0.088340423 0.14209465 -214.92772 0 466800 -214.92772 -214.92772 -0.041706825 -0.03509803 -0.046609367 -0.043413079 -214.92772 0 466900 -214.92772 -214.92772 -0.0042650516 -0.0032364549 -0.0040292086 -0.0055294912 -214.92772 0 467000 -214.92772 -214.92772 0.00057061302 -0.00023159288 0.00034761623 0.0015958157 -214.92772 0 467100 -214.92772 -214.92772 6.2717925e-06 -0.00025050291 0.00079458 -0.00052526171 -214.92772 0 467200 -214.92772 -214.92772 -1.3600141e-08 5.8489983e-08 1.4801462e-08 -1.1409187e-07 -214.92772 0 467300 -214.92772 -214.92772 2.6673615e-08 9.4770613e-09 3.3336132e-08 3.7207651e-08 -214.92772 0 467400 -214.92772 -214.92772 -2.6737542e-10 5.2221139e-11 -1.1690216e-09 3.1467422e-10 -214.92772 0 467406 -214.92772 -214.92772 5.458965e-10 7.6821107e-10 8.480955e-10 2.1382917e-11 -214.92772 0 Loop time of 42.7508 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 = -214.926137101 -214.927719222 -214.927719222 Force two-norm initial, final = 0.503952 3.82706e-12 Force max component initial, final = 0.43539 2.64169e-12 Final line search alpha, max atom move = 1 2.64169e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.543 | 39.543 | 39.543 | 0.0 | 92.50 Neigh | 0.81265 | 0.81265 | 0.81265 | 0.0 | 1.90 Comm | 0.54546 | 0.54546 | 0.54546 | 0.0 | 1.28 Output | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.00 Modify | 0.0027766 | 0.0027766 | 0.0027766 | 0.0 | 0.01 Other | | 1.846 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 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 : 467406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467406 -214.98601 -214.98601 -25.914189 76.260762 -10.391008 -143.61232 -214.98601 0 467500 -214.9877 -214.9877 -0.10615388 0.29237048 -0.075692873 -0.53513923 -214.9877 0 467600 -214.98772 -214.98772 -0.034026593 -0.046519578 -0.038695748 -0.016864454 -214.98772 0 467700 -214.98772 -214.98772 -0.0013314776 -0.013684907 -0.026397408 0.036087882 -214.98772 0 467800 -214.98772 -214.98772 -0.0021222308 -0.0026095962 0.00082364142 -0.0045807377 -214.98772 0 467900 -214.98772 -214.98772 -1.2851781e-06 1.8304877e-06 4.5248658e-06 -1.0210888e-05 -214.98772 0 468000 -214.98772 -214.98772 9.1158705e-09 6.4538102e-09 -5.9809992e-08 8.0703793e-08 -214.98772 0 468100 -214.98772 -214.98772 6.4344723e-10 1.0090152e-09 2.0069318e-10 7.2063329e-10 -214.98772 0 468147 -214.98772 -214.98772 5.98644e-10 3.3066594e-10 7.2684393e-10 7.3842213e-10 -214.98772 0 Loop time of 30.8887 on 1 procs for 741 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.986011813 -214.987717348 -214.987717348 Force two-norm initial, final = 0.51598 4.27744e-12 Force max component initial, final = 0.447279 2.30025e-12 Final line search alpha, max atom move = 1 2.30025e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.946 | 27.946 | 27.946 | 0.0 | 90.47 Neigh | 0.88085 | 0.88085 | 0.88085 | 0.0 | 2.85 Comm | 0.64021 | 0.64021 | 0.64021 | 0.0 | 2.07 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.018328 | 0.018328 | 0.018328 | 0.0 | 0.06 Other | | 1.403 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 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 : 468147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468147 -215.04448 -215.04448 -24.689923 71.945066 -8.4854271 -137.52941 -215.04448 0 468200 -215.04601 -215.04601 -0.78389493 -1.3980717 0.17494181 -1.1285549 -215.04601 0 468300 -215.0461 -215.0461 0.48706095 0.56902001 0.23315347 0.65900938 -215.0461 0 468400 -215.0461 -215.0461 0.027684976 0.008378367 0.025559369 0.049117191 -215.0461 0 468500 -215.0461 -215.0461 0.0021170903 -0.016281352 0.00387378 0.018758843 -215.0461 0 468600 -215.0461 -215.0461 0.00014013732 -0.0059734393 0.00097959849 0.0054142527 -215.0461 0 468700 -215.0461 -215.0461 1.6401316e-06 -6.6343966e-08 -6.6127311e-07 5.6480118e-06 -215.0461 0 468797 -215.0461 -215.0461 3.2779569e-08 -4.8887478e-07 3.0706528e-07 2.8014821e-07 -215.0461 0 Loop time of 27.0468 on 1 procs for 650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.044479352 -215.046098294 -215.046098294 Force two-norm initial, final = 0.492443 2.0334e-09 Force max component initial, final = 0.428253 1.52156e-09 Final line search alpha, max atom move = 1 1.52156e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.836 | 24.836 | 24.836 | 0.0 | 91.83 Neigh | 0.61571 | 0.61571 | 0.61571 | 0.0 | 2.28 Comm | 0.50133 | 0.50133 | 0.50133 | 0.0 | 1.85 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.022189 | 0.022189 | 0.022189 | 0.0 | 0.08 Other | | 1.071 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 61 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 : 468797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468797 -215.09739 -215.09739 -22.022115 62.014957 -5.4173969 -122.66391 -215.09739 0 468800 -215.09756 -215.09756 3.8225317 -45.726522 67.840641 -10.646523 -215.09756 0 468900 -215.0987 -215.0987 -0.17889091 -1.0740363 2.212088 -1.6747244 -215.0987 0 469000 -215.09871 -215.09871 0.047404257 0.13140471 0.0038409865 0.0069670726 -215.09871 0 469100 -215.09871 -215.09871 0.043131747 0.080069411 0.057886463 -0.008560632 -215.09871 0 469200 -215.09871 -215.09871 -0.0099780011 -0.0094809073 -0.005860402 -0.014592694 -215.09871 0 469300 -215.09871 -215.09871 -0.00040602358 -0.00056508589 3.3345928e-06 -0.00065631945 -215.09871 0 469400 -215.09871 -215.09871 2.7431237e-05 5.8630119e-05 4.9255391e-05 -2.5591798e-05 -215.09871 0 469500 -215.09871 -215.09871 -1.7381173e-06 -2.6129543e-06 -7.8020917e-07 -1.8211884e-06 -215.09871 0 469600 -215.09871 -215.09871 1.6262918e-09 -5.7990198e-09 4.6756213e-09 6.0022739e-09 -215.09871 0 469700 -215.09871 -215.09871 7.0970553e-10 9.4213669e-10 1.7653656e-10 1.0104433e-09 -215.09871 0 469800 -215.09871 -215.09871 -2.3854043e-09 -2.7577589e-09 -2.6491908e-09 -1.7492633e-09 -215.09871 0 469865 -215.09871 -215.09871 1.4498216e-10 2.4510618e-10 2.5117241e-11 1.6472307e-10 -215.09871 0 Loop time of 43.9113 on 1 procs for 1068 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.097389663 -215.098711184 -215.098711184 Force two-norm initial, final = 0.435977 1.2388e-12 Force max component initial, final = 0.381895 7.62768e-13 Final line search alpha, max atom move = 1 7.62768e-13 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.676 | 40.676 | 40.676 | 0.0 | 92.63 Neigh | 0.80955 | 0.80955 | 0.80955 | 0.0 | 1.84 Comm | 0.73058 | 0.73058 | 0.73058 | 0.0 | 1.66 Output | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.00 Modify | 0.0028377 | 0.0028377 | 0.0028377 | 0.0 | 0.01 Other | | 1.692 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469865 -215.14044 -215.14044 -17.692379 47.250188 -1.1781529 -99.149173 -215.14044 0 469900 -215.14126 -215.14126 -0.61133175 -0.60965682 -2.5121493 1.2878109 -215.14126 0 470000 -215.14132 -215.14132 -0.18775777 -0.0075388958 -0.16677793 -0.38895649 -215.14132 0 470100 -215.14132 -215.14132 -0.15480614 -0.25345725 -0.29988836 0.088927199 -215.14132 0 470200 -215.14132 -215.14132 0.11199531 0.023744337 0.063162523 0.24907907 -215.14132 0 470300 -215.14132 -215.14132 -0.046308739 -0.0059176696 -0.076082464 -0.056926083 -215.14132 0 470399 -215.14132 -215.14132 0.0057252931 0.00014767025 0.0099785745 0.0070496347 -215.14132 0 Loop time of 22.5691 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.140444418 -215.141320554 -215.141320554 Force two-norm initial, final = 0.348297 5.80088e-05 Force max component initial, final = 0.308639 3.10602e-05 Final line search alpha, max atom move = 1 3.10602e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.334 | 20.334 | 20.334 | 0.0 | 90.10 Neigh | 0.89224 | 0.89224 | 0.89224 | 0.0 | 3.95 Comm | 0.48666 | 0.48666 | 0.48666 | 0.0 | 2.16 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0015488 | 0.0015488 | 0.0015488 | 0.0 | 0.01 Other | | 0.8541 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74938 ave 74938 max 74938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74938 Ave neighs/atom = 646.017 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470399 -215.16978 -215.16978 -12.494518 26.703695 3.6455439 -67.832793 -215.16978 0 470400 -215.16981 -215.16981 8.1905947 12.191715 4.8347355 7.5453338 -215.16981 0 470500 -215.17017 -215.17017 -0.56051389 -1.7438757 0.61028604 -0.54795199 -215.17017 0 470600 -215.17019 -215.17019 0.55291541 0.0006983634 -0.15175298 1.8098008 -215.17019 0 470700 -215.17019 -215.17019 0.38733534 0.059224402 0.2806587 0.82212292 -215.17019 0 470800 -215.17019 -215.17019 -0.0090229334 -0.012801333 -0.0235632 0.009295733 -215.17019 0 470900 -215.17019 -215.17019 -0.00044182332 0.028153799 -0.014545125 -0.014934143 -215.17019 0 471000 -215.17019 -215.17019 -0.006385431 -0.0083085939 -0.015400551 0.004552852 -215.17019 0 471100 -215.17019 -215.17019 0.0029463718 0.0056514702 -0.018995334 0.02218298 -215.17019 0 471200 -215.17019 -215.17019 3.8575388e-06 6.4738207e-06 5.1172426e-06 -1.8446985e-08 -215.17019 0 471300 -215.17019 -215.17019 2.2930089e-07 2.3815484e-07 6.3513758e-08 3.8623408e-07 -215.17019 0 471306 -215.17019 -215.17019 5.0428207e-08 3.2583313e-08 -5.7809066e-09 1.2448221e-07 -215.17019 0 Loop time of 37.7248 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 = -215.169780808 -215.17019243 -215.17019243 Force two-norm initial, final = 0.231697 4.16586e-10 Force max component initial, final = 0.21113 3.87495e-10 Final line search alpha, max atom move = 1 3.87495e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.349 | 34.349 | 34.349 | 0.0 | 91.05 Neigh | 1.2146 | 1.2146 | 1.2146 | 0.0 | 3.22 Comm | 0.70639 | 0.70639 | 0.70639 | 0.0 | 1.87 Output | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.00 Modify | 0.022886 | 0.022886 | 0.022886 | 0.0 | 0.06 Other | | 1.431 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471306 -215.18268 -215.18268 -5.1416548 3.8779571 9.7137513 -29.016673 -215.18268 0 471400 -215.18276 -215.18276 0.80918442 -0.86098735 2.0574506 1.23109 -215.18276 0 471500 -215.18276 -215.18276 -1.0168922 -1.2607657 -0.50468703 -1.2852238 -215.18276 0 471600 -215.18276 -215.18276 -0.22498886 -0.087076811 -0.31760653 -0.27028324 -215.18276 0 471700 -215.18276 -215.18276 -0.075875233 -0.0670418 -0.048352808 -0.11223109 -215.18276 0 471800 -215.18276 -215.18276 -0.049546983 0.12254456 -0.21165778 -0.059527722 -215.18276 0 471900 -215.18276 -215.18276 -0.011726298 -0.036930658 0.011298008 -0.009546243 -215.18276 0 472000 -215.18276 -215.18276 -0.029636166 -0.022482095 -0.037792929 -0.028633475 -215.18276 0 472100 -215.18276 -215.18276 0.0075285876 0.02888244 0.0044773878 -0.010774064 -215.18276 0 472151 -215.18276 -215.18276 -0.00016178931 0.001402543 -0.0024833778 0.00059546689 -215.18276 0 Loop time of 34.4816 on 1 procs for 845 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182676994 -215.1827629 -215.1827629 Force two-norm initial, final = 0.0982698 9.29509e-06 Force max component initial, final = 0.090307 7.72842e-06 Final line search alpha, max atom move = 1 7.72842e-06 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.891 | 31.891 | 31.891 | 0.0 | 92.49 Neigh | 0.52393 | 0.52393 | 0.52393 | 0.0 | 1.52 Comm | 0.51156 | 0.51156 | 0.51156 | 0.0 | 1.48 Output | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.00 Modify | 0.018616 | 0.018616 | 0.018616 | 0.0 | 0.05 Other | | 1.536 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 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 : 472151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472151 -215.17814 -215.17814 1.9130121 -20.79097 15.353834 11.176172 -215.17814 0 472200 -215.17817 -215.17817 -0.13779729 -0.060814376 -0.3496024 -0.0029750793 -215.17817 0 472300 -215.17817 -215.17817 -0.0038563119 -0.012107567 -0.00078236302 0.0013209946 -215.17817 0 472400 -215.17817 -215.17817 0.004397899 0.012792212 -0.0010535747 0.0014550593 -215.17817 0 472500 -215.17817 -215.17817 0.002503578 0.0030847405 0.0002271522 0.0041988412 -215.17817 0 472600 -215.17817 -215.17817 3.5854006e-06 -4.6785531e-06 1.376463e-05 1.6701244e-06 -215.17817 0 472700 -215.17817 -215.17817 3.4822415e-09 2.3054422e-08 -2.1408748e-09 -1.0466822e-08 -215.17817 0 472756 -215.17817 -215.17817 -2.620022e-09 2.0096496e-09 -1.3037052e-08 3.1673369e-09 -215.17817 0 Loop time of 24.624 on 1 procs for 605 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.178143352 -215.178169594 -215.178169594 Force two-norm initial, final = 0.0882724 4.25807e-11 Force max component initial, final = 0.0647044 4.05706e-11 Final line search alpha, max atom move = 1 4.05706e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.213 | 23.213 | 23.213 | 0.0 | 94.27 Neigh | 0.10738 | 0.10738 | 0.10738 | 0.0 | 0.44 Comm | 0.43705 | 0.43705 | 0.43705 | 0.0 | 1.77 Output | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.00 Modify | 0.0016844 | 0.0016844 | 0.0016844 | 0.0 | 0.01 Other | | 0.865 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 472756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472756 -215.15725 -215.15725 8.6585649 -43.523816 20.588247 48.911263 -215.15725 0 472800 -215.15748 -215.15748 -1.6455478 -3.4092238 -3.6191883 2.0917688 -215.15748 0 472900 -215.15749 -215.15749 0.16451101 0.49597321 0.33849614 -0.34093632 -215.15749 0 473000 -215.15749 -215.15749 0.35864366 0.53812052 0.1860542 0.35175625 -215.15749 0 473100 -215.15749 -215.15749 0.34470818 0.20461418 0.5052962 0.32421417 -215.15749 0 473200 -215.15749 -215.15749 0.045196044 -0.12317589 0.1803292 0.078434822 -215.15749 0 473300 -215.15749 -215.15749 0.0033636273 -0.0082785269 0.0088517602 0.0095176485 -215.15749 0 473400 -215.15749 -215.15749 0.0006025826 0.0002404636 0.0004055048 0.0011617794 -215.15749 0 473500 -215.15749 -215.15749 1.4996378e-05 0.0010173309 -0.00091998683 -5.2354902e-05 -215.15749 0 473519 -215.15749 -215.15749 1.3444218e-06 9.2056471e-06 1.1802079e-05 -1.6974461e-05 -215.15749 0 Loop time of 31.3477 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.157254242 -215.157488886 -215.157488886 Force two-norm initial, final = 0.216267 2.67929e-07 Force max component initial, final = 0.152221 5.35771e-08 Final line search alpha, max atom move = 0.5 2.67886e-08 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.145 | 29.145 | 29.145 | 0.0 | 92.97 Neigh | 0.39404 | 0.39404 | 0.39404 | 0.0 | 1.26 Comm | 0.56434 | 0.56434 | 0.56434 | 0.0 | 1.80 Output | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.00 Modify | 0.0020437 | 0.0020437 | 0.0020437 | 0.0 | 0.01 Other | | 1.242 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473519 -215.12283 -215.12283 14.739979 -61.829929 24.49296 81.556905 -215.12283 0 473600 -215.12342 -215.12342 -1.0743052 3.5601777 -6.7475423 -0.035550973 -215.12342 0 473700 -215.12343 -215.12343 -0.28236777 -0.85227553 0.053786263 -0.048614036 -215.12343 0 473800 -215.12343 -215.12343 0.0024003142 0.037436254 -0.010811871 -0.019423441 -215.12343 0 473900 -215.12343 -215.12343 0.00085398807 0.0023518013 -0.0023279142 0.0025380772 -215.12343 0 473929 -215.12343 -215.12343 -6.0000973e-06 0.00015668782 -0.00033366534 0.00015897723 -215.12343 0 Loop time of 17.4253 on 1 procs for 410 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.122832887 -215.123434895 -215.123434895 Force two-norm initial, final = 0.332149 1.6395e-06 Force max component initial, final = 0.253834 1.03843e-06 Final line search alpha, max atom move = 1 1.03843e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.615 | 15.615 | 15.615 | 0.0 | 89.61 Neigh | 0.79715 | 0.79715 | 0.79715 | 0.0 | 4.57 Comm | 0.24725 | 0.24725 | 0.24725 | 0.0 | 1.42 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0011494 | 0.0011494 | 0.0011494 | 0.0 | 0.01 Other | | 0.7644 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 Neighbor list builds = 68 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473929 -215.07884 -215.07884 19.303314 -75.023236 26.726408 106.20677 -215.07884 0 474000 -215.07979 -215.07979 -0.072468335 -0.48435616 0.23300403 0.033947124 -215.07979 0 474100 -215.07982 -215.07982 0.1376416 -0.087682147 -0.15337029 0.65397723 -215.07982 0 474200 -215.07982 -215.07982 -0.046875597 -0.39987142 -0.13868798 0.3979326 -215.07982 0 474300 -215.07982 -215.07982 0.037154763 0.040526315 0.029198037 0.041739936 -215.07982 0 474400 -215.07982 -215.07982 0.00030809006 -0.0010554058 0.0038213065 -0.0018416305 -215.07982 0 474500 -215.07982 -215.07982 0.0017218285 0.00081011955 -0.0031396479 0.0074950139 -215.07982 0 474600 -215.07982 -215.07982 0.00029302865 -1.3492496e-05 6.2904143e-05 0.0008296743 -215.07982 0 474627 -215.07982 -215.07982 -0.00012259527 -0.00022425135 -0.00010362962 -3.9904825e-05 -215.07982 0 Loop time of 28.9856 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 = -215.078843296 -215.079816357 -215.079816357 Force two-norm initial, final = 0.419241 2.20632e-06 Force max component initial, final = 0.330584 6.98329e-07 Final line search alpha, max atom move = 1 6.98329e-07 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.644 | 26.644 | 26.644 | 0.0 | 91.92 Neigh | 0.7356 | 0.7356 | 0.7356 | 0.0 | 2.54 Comm | 0.44652 | 0.44652 | 0.44652 | 0.0 | 1.54 Output | 0.020809 | 0.020809 | 0.020809 | 0.0 | 0.07 Modify | 0.0019388 | 0.0019388 | 0.0019388 | 0.0 | 0.01 Other | | 1.137 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474627 -215.04794 -215.04794 14.335521 -2.1504816 -31.448358 76.605403 -215.04794 0 474700 -215.0484 -215.0484 0.78414634 -1.0467716 1.3795499 2.0196607 -215.0484 0 474800 -215.04841 -215.04841 0.44590546 0.032871351 1.1143637 0.19048134 -215.04841 0 474900 -215.04841 -215.04841 0.4893539 0.22474151 0.16587559 1.0774446 -215.04841 0 475000 -215.04841 -215.04841 0.34607227 0.93789014 0.76972138 -0.6693947 -215.04841 0 475100 -215.04841 -215.04841 0.048562284 0.0032996988 0.11246948 0.029917676 -215.04841 0 475200 -215.04841 -215.04841 0.039852762 -0.040580667 0.09759598 0.062542973 -215.04841 0 475247 -215.04841 -215.04841 -0.0036594912 -0.0028573625 0.00078381398 -0.008904925 -215.04841 0 Loop time of 25.7163 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.047936613 -215.048413828 -215.048413828 Force two-norm initial, final = 0.262781 3.24191e-05 Force max component initial, final = 0.238476 2.77184e-05 Final line search alpha, max atom move = 1 2.77184e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.614 | 23.614 | 23.614 | 0.0 | 91.83 Neigh | 0.6183 | 0.6183 | 0.6183 | 0.0 | 2.40 Comm | 0.39933 | 0.39933 | 0.39933 | 0.0 | 1.55 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0017083 | 0.0017083 | 0.0017083 | 0.0 | 0.01 Other | | 1.083 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74798 ave 74798 max 74798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74798 Ave neighs/atom = 644.81 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475247 -214.99342 -214.99342 23.685662 -81.383026 20.388928 132.05108 -214.99342 0 475300 -214.99477 -214.99477 -5.7225483 -6.1035476 -1.7078091 -9.3562881 -214.99477 0 475400 -214.99485 -214.99485 -0.045554182 -1.3555735 -0.62783306 1.8467441 -214.99485 0 475500 -214.99485 -214.99485 -0.33727966 0.39786754 -0.66352063 -0.7461859 -214.99485 0 475600 -214.99485 -214.99485 0.051468602 0.48764782 0.024067842 -0.35730985 -214.99485 0 475700 -214.99485 -214.99485 -0.0088183913 -0.011734538 0.0038979141 -0.01861855 -214.99485 0 475800 -214.99485 -214.99485 0.00054841275 0.0020238527 0.0014695338 -0.0018481482 -214.99485 0 475900 -214.99485 -214.99485 0.00013639211 0.00010726312 0.00013649688 0.00016541634 -214.99485 0 476000 -214.99485 -214.99485 3.2451041e-07 -1.017287e-05 -7.9803518e-06 1.9126753e-05 -214.99485 0 476100 -214.99485 -214.99485 2.3606605e-07 3.3744434e-07 1.3685746e-07 2.3389635e-07 -214.99485 0 476112 -214.99485 -214.99485 1.2460861e-07 -1.7146174e-07 -3.1493617e-07 8.6022374e-07 -214.99485 0 Loop time of 35.7949 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.993419469 -214.994849002 -214.994849002 Force two-norm initial, final = 0.494902 2.97779e-09 Force max component initial, final = 0.41112 2.67768e-09 Final line search alpha, max atom move = 1 2.67768e-09 Iterations, force evaluations = 865 1729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.751 | 32.751 | 32.751 | 0.0 | 91.50 Neigh | 0.93261 | 0.93261 | 0.93261 | 0.0 | 2.61 Comm | 0.47061 | 0.47061 | 0.47061 | 0.0 | 1.31 Output | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.00 Modify | 0.022663 | 0.022663 | 0.022663 | 0.0 | 0.06 Other | | 1.618 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 Neighbor list builds = 77 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476112 -214.9396 -214.9396 24.481788 -82.18487 20.462196 135.16804 -214.9396 0 476200 -214.94102 -214.94102 0.055560027 0.40270372 0.35383297 -0.58985661 -214.94102 0 476300 -214.94104 -214.94104 0.083533286 0.19246985 -0.23678102 0.29491103 -214.94104 0 476400 -214.94104 -214.94104 0.013857833 -0.54178406 0.13301066 0.4503469 -214.94104 0 476500 -214.94104 -214.94104 -0.18991284 0.091085567 -0.44526009 -0.21556398 -214.94104 0 476600 -214.94104 -214.94104 -0.038023218 -0.045411036 -0.013058761 -0.055599858 -214.94104 0 476700 -214.94104 -214.94104 -0.066899333 -0.087939178 -0.057100487 -0.055658333 -214.94104 0 476800 -214.94104 -214.94104 -0.014996094 0.014638571 -0.028687791 -0.030939063 -214.94104 0 476900 -214.94104 -214.94104 2.9477856e-05 -0.00090334901 -0.00047218904 0.0014639716 -214.94104 0 477000 -214.94104 -214.94104 5.4151518e-08 -6.6182933e-08 -1.0799845e-07 3.3663593e-07 -214.94104 0 477081 -214.94104 -214.94104 -1.4335012e-09 1.5515993e-08 6.9005994e-10 -2.0506556e-08 -214.94104 0 Loop time of 40.0549 on 1 procs for 969 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.939603174 -214.941043937 -214.941043937 Force two-norm initial, final = 0.504477 8.17624e-11 Force max component initial, final = 0.420892 6.3843e-11 Final line search alpha, max atom move = 1 6.3843e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.563 | 36.563 | 36.563 | 0.0 | 91.28 Neigh | 1.0329 | 1.0329 | 1.0329 | 0.0 | 2.58 Comm | 0.57603 | 0.57603 | 0.57603 | 0.0 | 1.44 Output | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.00 Modify | 0.018831 | 0.018831 | 0.018831 | 0.0 | 0.05 Other | | 1.864 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477081 -214.88921 -214.88921 22.861498 -77.318345 18.91281 126.99003 -214.88921 0 477100 -214.89029 -214.89029 9.9145709 6.0919594 -2.875032 26.526785 -214.89029 0 477200 -214.89047 -214.89047 0.06963281 0.73928056 -0.16826888 -0.36211325 -214.89047 0 477300 -214.89047 -214.89047 0.012899229 0.052483995 0.049207673 -0.062993981 -214.89047 0 477400 -214.89047 -214.89047 0.023401793 0.053911386 0.020927698 -0.0046337055 -214.89047 0 477500 -214.89047 -214.89047 -0.0090700312 -0.013719488 -0.01080134 -0.0026892655 -214.89047 0 477600 -214.89047 -214.89047 -0.00012855673 -0.00038074645 -4.3136872e-05 3.8213139e-05 -214.89047 0 477654 -214.89047 -214.89047 -4.3498533e-06 5.7343199e-06 -7.1285454e-06 -1.1655334e-05 -214.89047 0 Loop time of 23.825 on 1 procs for 573 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.889213695 -214.890472839 -214.890472839 Force two-norm initial, final = 0.474101 5.98321e-08 Force max component initial, final = 0.395494 3.62935e-08 Final line search alpha, max atom move = 1 3.62935e-08 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.759 | 21.759 | 21.759 | 0.0 | 91.33 Neigh | 0.70396 | 0.70396 | 0.70396 | 0.0 | 2.95 Comm | 0.32931 | 0.32931 | 0.32931 | 0.0 | 1.38 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.00 Modify | 0.0015507 | 0.0015507 | 0.0015507 | 0.0 | 0.01 Other | | 1.031 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74718 ave 74718 max 74718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74718 Ave neighs/atom = 644.121 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 : 477654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477654 -214.84497 -214.84497 19.937422 -68.884421 16.369333 112.32735 -214.84497 0 477700 -214.84589 -214.84589 1.3160145 -0.39890561 1.7356966 2.6112527 -214.84589 0 477800 -214.84594 -214.84594 0.45983318 1.9562392 -1.7405967 1.1638571 -214.84594 0 477900 -214.84595 -214.84595 0.086184571 -0.052686874 0.080963126 0.23027746 -214.84595 0 478000 -214.84595 -214.84595 -0.13179328 0.15783337 -0.15691616 -0.39629705 -214.84595 0 478100 -214.84595 -214.84595 -0.064127949 -0.059117156 -0.073030886 -0.060235804 -214.84595 0 478200 -214.84595 -214.84595 -0.014782196 0.02428567 -0.010834351 -0.057797908 -214.84595 0 478300 -214.84595 -214.84595 -0.0038752551 -0.00086822475 0.004509715 -0.015267256 -214.84595 0 478400 -214.84595 -214.84595 0.00016108264 0.0031339902 0.0029725889 -0.0056233311 -214.84595 0 478453 -214.84595 -214.84595 0.00013068082 0.00013554946 0.00024263882 1.3854179e-05 -214.84595 0 Loop time of 32.9378 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 = -214.844974939 -214.845946053 -214.845946053 Force two-norm initial, final = 0.42001 3.63596e-06 Force max component initial, final = 0.349886 8.12522e-07 Final line search alpha, max atom move = 0.5 4.06261e-07 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.409 | 30.409 | 30.409 | 0.0 | 92.32 Neigh | 0.66668 | 0.66668 | 0.66668 | 0.0 | 2.02 Comm | 0.54327 | 0.54327 | 0.54327 | 0.0 | 1.65 Output | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.00 Modify | 0.0022445 | 0.0022445 | 0.0022445 | 0.0 | 0.01 Other | | 1.316 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478453 -214.80899 -214.80899 16.172875 -56.270024 12.995308 91.793341 -214.80899 0 478500 -214.8096 -214.8096 8.0058762 7.6953532 -0.56626131 16.888537 -214.8096 0 478600 -214.80963 -214.80963 -0.28451693 -0.366604 -0.0147305 -0.47221629 -214.80963 0 478700 -214.80963 -214.80963 0.13077694 0.54506418 -0.02175313 -0.13098023 -214.80963 0 478800 -214.80963 -214.80963 -0.72186923 -0.86445513 -0.33456615 -0.96658641 -214.80963 0 478900 -214.80963 -214.80963 0.05299858 0.086205959 -0.021737541 0.094527323 -214.80963 0 479000 -214.80963 -214.80963 -0.037917179 -0.00052605271 -0.09545317 -0.017772315 -214.80963 0 479100 -214.80963 -214.80963 0.0045136384 0.025155939 0.023445261 -0.035060285 -214.80963 0 479181 -214.80963 -214.80963 -0.00052918778 -0.0023083296 0.0079135566 -0.0071927904 -214.80963 0 Loop time of 29.814 on 1 procs for 728 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.808989442 -214.80963192 -214.80963192 Force two-norm initial, final = 0.343074 3.43789e-05 Force max component initial, final = 0.285967 2.46542e-05 Final line search alpha, max atom move = 1 2.46542e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.663 | 27.663 | 27.663 | 0.0 | 92.79 Neigh | 0.45156 | 0.45156 | 0.45156 | 0.0 | 1.51 Comm | 0.35616 | 0.35616 | 0.35616 | 0.0 | 1.19 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.00 Modify | 0.018344 | 0.018344 | 0.018344 | 0.0 | 0.06 Other | | 1.324 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 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 : 479181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479181 -214.78275 -214.78275 11.912455 -41.035086 9.4024687 67.369984 -214.78275 0 479200 -214.78305 -214.78305 -17.359922 -28.835937 -3.412251 -19.831579 -214.78305 0 479300 -214.78309 -214.78309 -0.43998798 -0.068172511 0.33712295 -1.5889144 -214.78309 0 479400 -214.78309 -214.78309 0.17930832 0.2998727 0.45860027 -0.22054801 -214.78309 0 479500 -214.78309 -214.78309 -0.1108452 -0.47861393 -0.14613091 0.29220923 -214.78309 0 479600 -214.7831 -214.7831 -0.012704938 -0.0096407212 -0.024256844 -0.0042172481 -214.7831 0 479700 -214.7831 -214.7831 0.00078319602 0.001375868 -0.00080693055 0.0017806506 -214.7831 0 479800 -214.7831 -214.7831 0.0015534246 0.0015301567 0.0014384232 0.0016916939 -214.7831 0 479900 -214.7831 -214.7831 -3.7895112e-06 -3.8719312e-06 -3.7867577e-06 -3.7098446e-06 -214.7831 0 479934 -214.7831 -214.7831 -3.3649229e-08 2.1027397e-06 -2.4341094e-06 2.3042198e-07 -214.7831 0 Loop time of 30.9449 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.782750764 -214.783095146 -214.783095146 Force two-norm initial, final = 0.251327 1.14346e-08 Force max component initial, final = 0.209905 7.58418e-09 Final line search alpha, max atom move = 1 7.58418e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.631 | 28.631 | 28.631 | 0.0 | 92.52 Neigh | 0.56268 | 0.56268 | 0.56268 | 0.0 | 1.82 Comm | 0.49879 | 0.49879 | 0.49879 | 0.0 | 1.61 Output | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.00 Modify | 0.0019963 | 0.0019963 | 0.0019963 | 0.0 | 0.01 Other | | 1.25 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75094 ave 75094 max 75094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75094 Ave neighs/atom = 647.362 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479934 -214.76725 -214.76725 6.7026696 -24.787461 5.4713948 39.424075 -214.76725 0 480000 -214.76737 -214.76737 0.2263341 0.60963791 0.67631466 -0.60695027 -214.76737 0 480100 -214.76738 -214.76738 -0.02620842 -0.022193234 -0.017324501 -0.039107525 -214.76738 0 480200 -214.76738 -214.76738 0.0023852057 0.00043189973 0.0017676004 0.004956117 -214.76738 0 480300 -214.76738 -214.76738 -0.0044349935 -0.0053636121 -0.0053709795 -0.0025703888 -214.76738 0 480400 -214.76738 -214.76738 -1.4407361e-06 -3.0448269e-07 5.3320547e-07 -4.550931e-06 -214.76738 0 480500 -214.76738 -214.76738 -1.7666577e-09 -7.5736136e-09 -3.9448952e-09 6.2185356e-09 -214.76738 0 480600 -214.76738 -214.76738 2.0452503e-09 4.584435e-09 4.1208804e-09 -2.5695645e-09 -214.76738 0 480700 -214.76738 -214.76738 -2.1861944e-09 2.7695389e-09 -6.4883493e-10 -8.6792871e-09 -214.76738 0 480703 -214.76738 -214.76738 -5.7579159e-12 1.4853531e-09 -5.1878307e-10 -9.8384382e-10 -214.76738 0 Loop time of 31.3402 on 1 procs for 769 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.767253914 -214.767376444 -214.767376444 Force two-norm initial, final = 0.14841 6.418e-12 Force max component initial, final = 0.122845 4.62894e-12 Final line search alpha, max atom move = 1 4.62894e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.324 | 29.324 | 29.324 | 0.0 | 93.57 Neigh | 0.35018 | 0.35018 | 0.35018 | 0.0 | 1.12 Comm | 0.56394 | 0.56394 | 0.56394 | 0.0 | 1.80 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.0020885 | 0.0020885 | 0.0020885 | 0.0 | 0.01 Other | | 1.1 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75066 ave 75066 max 75066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75066 Ave neighs/atom = 647.121 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480703 -214.76304 -214.76304 1.7699833 -7.0327723 1.5207843 10.821938 -214.76304 0 480800 -214.76305 -214.76305 -0.066610792 -0.031543697 -0.059186747 -0.10910193 -214.76305 0 480900 -214.76305 -214.76305 -0.0070923944 -0.031387899 -0.031196785 0.0413075 -214.76305 0 481000 -214.76305 -214.76305 -0.013371093 -0.0044127272 -0.0056158579 -0.030084695 -214.76305 0 481100 -214.76305 -214.76305 0.010016531 -0.036720245 -0.007061201 0.073831039 -214.76305 0 481200 -214.76305 -214.76305 4.455725e-05 0.0007047214 0.00036910252 -0.00094015217 -214.76305 0 481300 -214.76305 -214.76305 4.3530738e-06 0.00012517063 -0.00012992568 1.7814262e-05 -214.76305 0 481400 -214.76305 -214.76305 3.8997638e-07 8.428711e-07 5.052148e-07 -1.7815677e-07 -214.76305 0 481500 -214.76305 -214.76305 6.7551539e-09 1.9028332e-08 5.128256e-09 -3.8911258e-09 -214.76305 0 481518 -214.76305 -214.76305 7.5123646e-08 9.3174558e-08 6.8830596e-08 6.3365785e-08 -214.76305 0 Loop time of 32.9641 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.763039628 -214.763053572 -214.763053572 Force two-norm initial, final = 0.0414337 4.11999e-10 Force max component initial, final = 0.0337227 2.90356e-10 Final line search alpha, max atom move = 1 2.90356e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.077 | 31.077 | 31.077 | 0.0 | 94.27 Neigh | 0.073112 | 0.073112 | 0.073112 | 0.0 | 0.22 Comm | 0.51593 | 0.51593 | 0.51593 | 0.0 | 1.57 Output | 0.020814 | 0.020814 | 0.020814 | 0.0 | 0.06 Modify | 0.0022178 | 0.0022178 | 0.0022178 | 0.0 | 0.01 Other | | 1.275 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75054 ave 75054 max 75054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75054 Ave neighs/atom = 647.017 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 : 481518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481518 -214.77024 -214.77024 -3.0324264 10.905415 -2.417111 -17.585583 -214.77024 0 481600 -214.77027 -214.77027 -0.081148436 -0.23048708 -0.13512273 0.1221645 -214.77027 0 481700 -214.77027 -214.77027 -0.10115769 -0.18610606 0.11107778 -0.2284448 -214.77027 0 481800 -214.77027 -214.77027 -0.0086547428 -0.0078367728 -0.00028256782 -0.017844888 -214.77027 0 481900 -214.77027 -214.77027 -0.00060662056 0.0021453778 -0.00018308305 -0.0037821564 -214.77027 0 482000 -214.77027 -214.77027 -7.4934768e-07 -1.5813894e-06 -2.8688443e-06 2.2021906e-06 -214.77027 0 482100 -214.77027 -214.77027 -1.3394901e-08 -1.2818796e-08 -1.7221614e-07 1.4485024e-07 -214.77027 0 482178 -214.77027 -214.77027 5.5282735e-09 -1.8625538e-07 1.2495901e-07 7.7881189e-08 -214.77027 0 Loop time of 26.8639 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.77023706 -214.77026633 -214.77026633 Force two-norm initial, final = 0.0661536 7.42577e-10 Force max component initial, final = 0.0548 5.80373e-10 Final line search alpha, max atom move = 1 5.80373e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.954 | 24.954 | 24.954 | 0.0 | 92.89 Neigh | 0.21162 | 0.21162 | 0.21162 | 0.0 | 0.79 Comm | 0.61529 | 0.61529 | 0.61529 | 0.0 | 2.29 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0019035 | 0.0019035 | 0.0019035 | 0.0 | 0.01 Other | | 1.081 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75038 ave 75038 max 75038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75038 Ave neighs/atom = 646.879 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 : 482178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482178 -214.78862 -214.78862 -8.2220832 28.24394 -6.3263088 -46.583881 -214.78862 0 482200 -214.78877 -214.78877 1.1855249 1.5429726 1.9135741 0.1000279 -214.78877 0 482300 -214.78878 -214.78878 -0.72349428 -1.6477899 -0.10317621 -0.41951668 -214.78878 0 482400 -214.78878 -214.78878 -0.38178395 -0.67417561 -0.30322987 -0.16794637 -214.78878 0 482500 -214.78879 -214.78879 -0.23627888 -0.20069889 -0.32145477 -0.18668299 -214.78879 0 482600 -214.78879 -214.78879 0.090529865 0.12196818 -0.014943006 0.16456442 -214.78879 0 482700 -214.78879 -214.78879 0.0086048252 0.0094633546 0.015858682 0.00049243858 -214.78879 0 482800 -214.78879 -214.78879 0.0018280459 0.011683807 -0.0037009871 -0.0024986821 -214.78879 0 482900 -214.78879 -214.78879 -0.00022237633 -0.00023594422 -0.00023597978 -0.00019520501 -214.78879 0 482970 -214.78879 -214.78879 -5.1352836e-06 -4.7187459e-06 -5.3284587e-06 -5.3586461e-06 -214.78879 0 Loop time of 32.4113 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.788620464 -214.788787871 -214.788787871 Force two-norm initial, final = 0.173515 2.95155e-08 Force max component initial, final = 0.145161 1.6699e-08 Final line search alpha, max atom move = 1 1.6699e-08 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.235 | 30.235 | 30.235 | 0.0 | 93.29 Neigh | 0.41536 | 0.41536 | 0.41536 | 0.0 | 1.28 Comm | 0.697 | 0.697 | 0.697 | 0.0 | 2.15 Output | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.00 Modify | 0.022465 | 0.022465 | 0.022465 | 0.0 | 0.07 Other | | 1.041 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75022 ave 75022 max 75022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75022 Ave neighs/atom = 646.741 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 : 482970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482970 -214.81752 -214.81752 -12.27351 44.486724 -9.7170703 -71.590185 -214.81752 0 483000 -214.81788 -214.81788 1.2953726 10.365407 -4.9251357 -1.5541537 -214.81788 0 483100 -214.81792 -214.81792 0.11255821 0.56398723 -0.0053552112 -0.22095738 -214.81792 0 483200 -214.81792 -214.81792 -0.00073524609 0.022899562 -0.022829531 -0.0022757693 -214.81792 0 483300 -214.81792 -214.81792 -0.0021194287 -0.0033800179 -0.0016656001 -0.0013126682 -214.81792 0 483400 -214.81792 -214.81792 8.7695135e-06 -0.00029118141 -0.00012763661 0.00044512656 -214.81792 0 483500 -214.81792 -214.81792 0.0003755931 0.00034841759 0.0002148387 0.000563523 -214.81792 0 483571 -214.81792 -214.81792 9.2410452e-06 2.9494402e-06 0.00012334007 -9.8566379e-05 -214.81792 0 Loop time of 24.8023 on 1 procs for 601 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.817517036 -214.817920472 -214.817920472 Force two-norm initial, final = 0.268424 5.08691e-07 Force max component initial, final = 0.223069 3.84307e-07 Final line search alpha, max atom move = 1 3.84307e-07 Iterations, force evaluations = 601 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.024 | 23.024 | 23.024 | 0.0 | 92.83 Neigh | 0.50911 | 0.50911 | 0.50911 | 0.0 | 2.05 Comm | 0.22387 | 0.22387 | 0.22387 | 0.0 | 0.90 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.0016568 | 0.0016568 | 0.0016568 | 0.0 | 0.01 Other | | 1.043 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 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 : 483571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483571 -214.85578 -214.85578 -16.946161 57.287556 -13.649174 -94.476864 -214.85578 0 483600 -214.85641 -214.85641 -2.1765011 -5.0021991 9.3441037 -10.871408 -214.85641 0 483700 -214.85649 -214.85649 0.13632625 0.19665945 0.19530275 0.01701656 -214.85649 0 483800 -214.85649 -214.85649 -0.020317028 -0.13641858 0.018618189 0.056849307 -214.85649 0 483900 -214.85649 -214.85649 0.016127741 0.015852475 0.0045013507 0.028029396 -214.85649 0 484000 -214.85649 -214.85649 -0.0045612159 -0.0041172748 -0.0039454078 -0.0056209652 -214.85649 0 484100 -214.85649 -214.85649 2.2749356e-06 -9.3442093e-05 9.2853931e-05 7.412968e-06 -214.85649 0 484200 -214.85649 -214.85649 -1.7949939e-06 -1.9360521e-06 -2.268489e-06 -1.1804407e-06 -214.85649 0 484226 -214.85649 -214.85649 -1.2316223e-07 -5.3181149e-07 3.5100507e-07 -1.8868028e-07 -214.85649 0 Loop time of 27.1944 on 1 procs for 655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.855778159 -214.856486063 -214.856486063 Force two-norm initial, final = 0.352195 2.14104e-09 Force max component initial, final = 0.294354 1.65638e-09 Final line search alpha, max atom move = 1 1.65638e-09 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.635 | 24.635 | 24.635 | 0.0 | 90.59 Neigh | 0.69433 | 0.69433 | 0.69433 | 0.0 | 2.55 Comm | 0.51738 | 0.51738 | 0.51738 | 0.0 | 1.90 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.0017519 | 0.0017519 | 0.0017519 | 0.0 | 0.01 Other | | 1.346 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74810 ave 74810 max 74810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74810 Ave neighs/atom = 644.914 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 : 484226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484226 -214.90178 -214.90178 -20.087222 68.58563 -16.34639 -112.50091 -214.90178 0 484300 -214.90276 -214.90276 -2.5826749 -0.84448808 -9.4549629 2.5514263 -214.90276 0 484400 -214.90279 -214.90279 0.085247451 -0.77393565 2.1142755 -1.0845975 -214.90279 0 484500 -214.9028 -214.9028 -0.22854687 -0.097564914 -0.61261502 0.024539321 -214.9028 0 484600 -214.9028 -214.9028 0.012327434 0.0096483471 0.035967416 -0.008633462 -214.9028 0 484700 -214.9028 -214.9028 0.010368117 0.01229671 0.0082682963 0.010539344 -214.9028 0 484800 -214.9028 -214.9028 -0.00073620165 -0.0007029797 0.00069223006 -0.0021978553 -214.9028 0 484900 -214.9028 -214.9028 -0.00020641112 -9.115252e-05 7.5623262e-05 -0.0006037041 -214.9028 0 484969 -214.9028 -214.9028 3.9925393e-05 -1.2616514e-06 7.8865197e-06 0.00011315131 -214.9028 0 Loop time of 31.0736 on 1 procs for 743 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 = -214.901779997 -214.902798136 -214.902798136 Force two-norm initial, final = 0.419964 1.29736e-06 Force max component initial, final = 0.350465 3.52539e-07 Final line search alpha, max atom move = 0.5 1.7627e-07 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.241 | 28.241 | 28.241 | 0.0 | 90.88 Neigh | 0.88879 | 0.88879 | 0.88879 | 0.0 | 2.86 Comm | 0.56693 | 0.56693 | 0.56693 | 0.0 | 1.82 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.00 Modify | 0.022477 | 0.022477 | 0.022477 | 0.0 | 0.07 Other | | 1.354 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484969 -214.95324 -214.95324 -22.77326 75.044342 -18.786912 -124.57721 -214.95324 0 485000 -214.95443 -214.95443 3.8234216 6.9625468 1.0468877 3.4608302 -214.95443 0 485100 -214.95452 -214.95452 -0.071433106 -0.11811316 0.71017617 -0.80636232 -214.95452 0 485200 -214.95452 -214.95452 -0.012403635 -0.022479143 0.016227571 -0.030959333 -214.95452 0 485300 -214.95452 -214.95452 -0.0020075143 -0.0082083795 0.0018684483 0.00031738825 -214.95452 0 485400 -214.95452 -214.95452 -0.00014266803 0.0006222316 0.0016382389 -0.0026884746 -214.95452 0 485500 -214.95452 -214.95452 0.0014867761 0.0016835049 0.0013358297 0.0014409936 -214.95452 0 485600 -214.95452 -214.95452 0.0008977787 -0.0021607198 0.0009444283 0.0039096276 -214.95452 0 485700 -214.95452 -214.95452 -0.00030735902 -0.0002113537 -0.00040027324 -0.00031045011 -214.95452 0 485800 -214.95452 -214.95452 -1.4910266e-06 -3.7521602e-06 -4.3663617e-06 3.645442e-06 -214.95452 0 485842 -214.95452 -214.95452 -6.4084338e-06 -2.6900898e-06 -1.0779294e-05 -5.7559181e-06 -214.95452 0 Loop time of 36.3232 on 1 procs for 873 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.953243146 -214.954517951 -214.954517951 Force two-norm initial, final = 0.463864 4.09612e-08 Force max component initial, final = 0.388027 3.35735e-08 Final line search alpha, max atom move = 1 3.35735e-08 Iterations, force evaluations = 873 1745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.16 | 33.16 | 33.16 | 0.0 | 91.29 Neigh | 0.89746 | 0.89746 | 0.89746 | 0.0 | 2.47 Comm | 0.72024 | 0.72024 | 0.72024 | 0.0 | 1.98 Output | 0.020992 | 0.020992 | 0.020992 | 0.0 | 0.06 Modify | 0.0024292 | 0.0024292 | 0.0024292 | 0.0 | 0.01 Other | | 1.522 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485842 -215.00725 -215.00725 -23.411406 78.536224 -19.600961 -129.16948 -215.00725 0 485900 -215.0086 -215.0086 -1.8803738 -0.050149099 -5.7097899 0.11881766 -215.0086 0 486000 -215.00865 -215.00865 -0.48146754 -0.67706754 -0.56334836 -0.20398671 -215.00865 0 486100 -215.00865 -215.00865 -0.063404828 -0.16935974 -0.54579861 0.52494386 -215.00865 0 486200 -215.00865 -215.00865 -0.038449843 0.0035823607 -0.048311036 -0.070620855 -215.00865 0 486300 -215.00866 -215.00866 0.073319861 -0.050277294 0.16422224 0.10601464 -215.00866 0 486400 -215.00866 -215.00866 0.011566375 0.038241528 -0.014357215 0.010814812 -215.00866 0 486500 -215.00866 -215.00866 0.0020636598 -0.0011958482 0.0029187991 0.0044680285 -215.00866 0 486534 -215.00866 -215.00866 0.0016228993 0.00068582335 -0.0046387547 0.0088216293 -215.00866 0 Loop time of 28.9689 on 1 procs for 692 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 = -215.00725453 -215.00865536 -215.00865536 Force two-norm initial, final = 0.482151 3.40272e-05 Force max component initial, final = 0.402262 2.74774e-05 Final line search alpha, max atom move = 1 2.74774e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.443 | 26.443 | 26.443 | 0.0 | 91.28 Neigh | 0.74342 | 0.74342 | 0.74342 | 0.0 | 2.57 Comm | 0.44036 | 0.44036 | 0.44036 | 0.0 | 1.52 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.001967 | 0.001967 | 0.001967 | 0.0 | 0.01 Other | | 1.34 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74786 ave 74786 max 74786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74786 Ave neighs/atom = 644.707 Neighbor list builds = 61 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 : 486534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486534 -215.06021 -215.06021 -22.600895 76.543137 -19.395357 -124.95046 -215.06021 0 486600 -215.0615 -215.0615 -1.2775671 -3.0810863 2.4619222 -3.2135372 -215.0615 0 486700 -215.06156 -215.06156 -2.0239512 -2.2890252 -0.60436541 -3.178463 -215.06156 0 486800 -215.06156 -215.06156 -0.029418522 -0.070210721 0.079810784 -0.097855628 -215.06156 0 486900 -215.06156 -215.06156 -0.00083467768 -0.0027408271 -0.0072898917 0.0075266858 -215.06156 0 487000 -215.06156 -215.06156 -0.00013443278 0.00012294376 -0.0011657736 0.00063953153 -215.06156 0 487100 -215.06156 -215.06156 -1.2666721e-05 5.996947e-05 4.1224402e-05 -0.00013919404 -215.06156 0 487200 -215.06156 -215.06156 -1.8725706e-07 -2.4940483e-07 -2.2363345e-07 -8.8732906e-08 -215.06156 0 487278 -215.06156 -215.06156 -1.5861479e-07 -1.8115202e-07 -1.4513089e-07 -1.4956145e-07 -215.06156 0 Loop time of 31.3267 on 1 procs for 744 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.060214964 -215.061563661 -215.061563661 Force two-norm initial, final = 0.467528 9.78483e-10 Force max component initial, final = 0.389058 5.63777e-10 Final line search alpha, max atom move = 1 5.63777e-10 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.638 | 28.638 | 28.638 | 0.0 | 91.42 Neigh | 0.96252 | 0.96252 | 0.96252 | 0.0 | 3.07 Comm | 0.4051 | 0.4051 | 0.4051 | 0.0 | 1.29 Output | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.00 Modify | 0.0020299 | 0.0020299 | 0.0020299 | 0.0 | 0.01 Other | | 1.318 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487278 -215.10804 -215.10804 -20.163104 68.781366 -17.835639 -111.43504 -215.10804 0 487300 -215.109 -215.109 4.569525 3.6196668 10.29336 -0.20445168 -215.109 0 487400 -215.10912 -215.10912 0.16758545 -1.8964931 1.9213824 0.47786706 -215.10912 0 487500 -215.10913 -215.10913 -0.36299419 -0.034929955 -0.97959815 -0.074454454 -215.10913 0 487600 -215.10913 -215.10913 0.2136545 0.17627267 0.064009127 0.40068172 -215.10913 0 487700 -215.10913 -215.10913 -0.39847342 -0.10263323 -0.8492229 -0.24356414 -215.10913 0 487800 -215.10913 -215.10913 0.024733065 -0.022419884 0.22223706 -0.12561798 -215.10913 0 487900 -215.10914 -215.10914 -0.027644325 -0.1269287 -0.057766752 0.10176248 -215.10914 0 488000 -215.10914 -215.10914 -0.080759791 -0.17235339 0.024063334 -0.093989317 -215.10914 0 488100 -215.10914 -215.10914 -0.0013394617 -0.00040624718 0.00025866576 -0.0038708036 -215.10914 0 488200 -215.10914 -215.10914 -6.8280556e-07 -5.2521045e-07 -8.1528984e-07 -7.0791637e-07 -215.10914 0 488300 -215.10914 -215.10914 1.7439267e-09 7.4956919e-09 6.3252762e-09 -8.5891881e-09 -215.10914 0 488319 -215.10914 -215.10914 6.759224e-09 -3.361376e-08 6.3595957e-08 -9.7045244e-09 -215.10914 0 Loop time of 43.2994 on 1 procs for 1041 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 = -215.108035056 -215.109135775 -215.109135775 Force two-norm initial, final = 0.418051 2.26226e-10 Force max component initial, final = 0.346919 1.97986e-10 Final line search alpha, max atom move = 1 1.97986e-10 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.069 | 40.069 | 40.069 | 0.0 | 92.54 Neigh | 1.0752 | 1.0752 | 1.0752 | 0.0 | 2.48 Comm | 0.61728 | 0.61728 | 0.61728 | 0.0 | 1.43 Output | 0.017012 | 0.017012 | 0.017012 | 0.0 | 0.04 Modify | 0.019157 | 0.019157 | 0.019157 | 0.0 | 0.04 Other | | 1.502 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 488319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488319 -215.14642 -215.14642 -15.389784 56.378145 -14.734858 -87.812639 -215.14642 0 488400 -215.14712 -215.14712 -0.17028383 0.00092951781 -0.29108046 -0.22070055 -215.14712 0 488500 -215.14713 -215.14713 0.15040672 0.24992367 0.22835896 -0.027062489 -215.14713 0 488600 -215.14713 -215.14713 0.2191665 0.47273516 0.20188458 -0.017120242 -215.14713 0 488700 -215.14713 -215.14713 -0.016478298 -0.057843358 -0.087538715 0.095947179 -215.14713 0 488800 -215.14713 -215.14713 -0.020836475 -0.020515282 -0.0094161267 -0.032578017 -215.14713 0 488900 -215.14713 -215.14713 0.0097306057 -0.00029983369 0.014471364 0.015020287 -215.14713 0 489000 -215.14713 -215.14713 -0.00013094148 -0.00031060752 -0.00080805026 0.00072583334 -215.14713 0 489100 -215.14713 -215.14713 2.2900162e-05 2.3932751e-05 2.8559116e-05 1.620862e-05 -215.14713 0 489200 -215.14713 -215.14713 -4.0538481e-07 -3.0172848e-07 -3.7372654e-07 -5.4069942e-07 -215.14713 0 489233 -215.14713 -215.14713 -2.4531072e-10 -1.4161054e-08 1.7831855e-09 1.1641936e-08 -215.14713 0 Loop time of 37.8018 on 1 procs for 914 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.14641982 -215.147133363 -215.147133363 Force two-norm initial, final = 0.333382 6.83075e-11 Force max component initial, final = 0.27334 4.40638e-11 Final line search alpha, max atom move = 1 4.40638e-11 Iterations, force evaluations = 914 1827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.632 | 34.632 | 34.632 | 0.0 | 91.62 Neigh | 0.7675 | 0.7675 | 0.7675 | 0.0 | 2.03 Comm | 0.61242 | 0.61242 | 0.61242 | 0.0 | 1.62 Output | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.00 Modify | 0.0025127 | 0.0025127 | 0.0025127 | 0.0 | 0.01 Other | | 1.786 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489233 -215.17145 -215.17145 -9.8336373 37.629851 -10.588881 -56.541882 -215.17145 0 489300 -215.17175 -215.17175 -0.89292556 -1.4453346 -0.36348638 -0.8699557 -215.17175 0 489400 -215.17176 -215.17176 0.30308156 -0.090182334 0.78095311 0.21847391 -215.17176 0 489500 -215.17176 -215.17176 0.02496904 -0.039445576 0.098466713 0.015885984 -215.17176 0 489600 -215.17176 -215.17176 0.022941803 0.02198408 0.010910024 0.035931305 -215.17176 0 489700 -215.17176 -215.17176 -0.022543783 -0.038250737 -0.014811874 -0.014568739 -215.17176 0 489800 -215.17176 -215.17176 -0.0040596166 0.0008936643 -0.0077614777 -0.0053110363 -215.17176 0 489900 -215.17176 -215.17176 -4.100805e-05 -0.00031093135 0.00018841738 -5.1018611e-07 -215.17176 0 489926 -215.17176 -215.17176 -0.00010088627 -3.7558655e-05 -0.00014364998 -0.00012145017 -215.17176 0 Loop time of 28.6229 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.171452536 -215.171762175 -215.171762175 Force two-norm initial, final = 0.217487 6.19541e-07 Force max component initial, final = 0.175983 4.47108e-07 Final line search alpha, max atom move = 1 4.47108e-07 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.433 | 26.433 | 26.433 | 0.0 | 92.35 Neigh | 0.63112 | 0.63112 | 0.63112 | 0.0 | 2.20 Comm | 0.52863 | 0.52863 | 0.52863 | 0.0 | 1.85 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.022352 | 0.022352 | 0.022352 | 0.0 | 0.08 Other | | 1.007 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489926 -215.18024 -215.18024 -3.5258206 14.937337 -5.5889206 -19.925878 -215.18024 0 490000 -215.18028 -215.18028 0.6390333 1.1391038 1.0752896 -0.29729358 -215.18028 0 490100 -215.18029 -215.18029 0.2340546 0.2882709 0.56165338 -0.14776048 -215.18029 0 490200 -215.18029 -215.18029 0.067031984 0.090636732 -0.076128939 0.18658816 -215.18029 0 490300 -215.18029 -215.18029 0.0012409246 0.24117524 -0.01462022 -0.22283225 -215.18029 0 490400 -215.18029 -215.18029 0.054700829 0.04784356 0.12770495 -0.011446023 -215.18029 0 490500 -215.18029 -215.18029 -0.00023544983 -0.00024981077 0.00047699493 -0.00093353364 -215.18029 0 490600 -215.18029 -215.18029 -1.9715015e-06 -1.7552005e-06 -5.887831e-06 1.728527e-06 -215.18029 0 490700 -215.18029 -215.18029 -1.4501214e-07 -1.1271755e-07 -2.0573078e-07 -1.1658808e-07 -215.18029 0 490800 -215.18029 -215.18029 -6.6837046e-08 -4.1277447e-08 -1.6939373e-07 1.0160041e-08 -215.18029 0 490900 -215.18029 -215.18029 -5.1178071e-09 -1.9530534e-08 -5.1260568e-09 9.3031695e-09 -215.18029 0 491000 -215.18029 -215.18029 -6.3668469e-11 -8.2586668e-11 8.810485e-11 -1.9652359e-10 -215.18029 0 491085 -215.18029 -215.18029 -6.0160564e-10 1.0229552e-10 -1.7643037e-09 -1.4280872e-10 -215.18029 0 Loop time of 47.059 on 1 procs for 1159 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.180238922 -215.180287093 -215.180287093 Force two-norm initial, final = 0.0809131 5.56661e-12 Force max component initial, final = 0.062014 5.49099e-12 Final line search alpha, max atom move = 1 5.49099e-12 Iterations, force evaluations = 1159 2317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.195 | 44.195 | 44.195 | 0.0 | 93.92 Neigh | 0.11817 | 0.11817 | 0.11817 | 0.0 | 0.25 Comm | 0.83678 | 0.83678 | 0.83678 | 0.0 | 1.78 Output | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.00 Modify | 0.0030954 | 0.0030954 | 0.0030954 | 0.0 | 0.01 Other | | 1.905 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491085 -215.17161 -215.17161 3.8657813 -9.2933927 0.1658374 20.724899 -215.17161 0 491100 -215.17165 -215.17165 -0.32417393 -0.27551579 -0.37674559 -0.32026041 -215.17165 0 491200 -215.17166 -215.17166 -0.36783065 -0.057403237 -0.2990028 -0.74708592 -215.17166 0 491300 -215.17166 -215.17166 -0.0021668726 -0.30647963 0.10193144 0.19804757 -215.17166 0 491400 -215.17166 -215.17166 -0.046837824 -0.045840329 0.078259876 -0.17293302 -215.17166 0 491500 -215.17166 -215.17166 -0.023005468 -0.0074214453 -0.011301016 -0.050293942 -215.17166 0 491600 -215.17166 -215.17166 -0.02384393 0.037877388 -0.006090698 -0.10331848 -215.17166 0 491700 -215.17166 -215.17166 -0.012434015 -0.0024202911 -0.014325532 -0.020556223 -215.17166 0 491800 -215.17166 -215.17166 -0.00013155227 -0.0029532243 0.0026459451 -8.7377574e-05 -215.17166 0 491802 -215.17166 -215.17166 -0.00068486517 -0.00032453368 0.00020316968 -0.0019332315 -215.17166 0 Loop time of 29.2068 on 1 procs for 717 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.17160871 -215.17165682 -215.17165682 Force two-norm initial, final = 0.0724069 1.10469e-05 Force max component initial, final = 0.0644992 6.01631e-06 Final line search alpha, max atom move = 1 6.01631e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.352 | 27.352 | 27.352 | 0.0 | 93.65 Neigh | 0.098117 | 0.098117 | 0.098117 | 0.0 | 0.34 Comm | 0.54696 | 0.54696 | 0.54696 | 0.0 | 1.87 Output | 0.012505 | 0.012505 | 0.012505 | 0.0 | 0.04 Modify | 0.0019231 | 0.0019231 | 0.0019231 | 0.0 | 0.01 Other | | 1.195 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 491802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491802 -215.1464 -215.1464 10.835883 -32.922012 5.6744962 59.755164 -215.1464 0 491900 -215.14672 -215.14672 -0.93592328 -0.16875927 -3.2948772 0.65586666 -215.14672 0 492000 -215.14672 -215.14672 0.1798446 0.12400405 0.18824363 0.22728612 -215.14672 0 492100 -215.14672 -215.14672 0.064759733 -0.11552338 0.17053372 0.13926886 -215.14672 0 492200 -215.14672 -215.14672 0.031083534 0.067613105 -0.069983454 0.095620952 -215.14672 0 492300 -215.14672 -215.14672 0.013204505 0.0071523199 0.017372272 0.015088924 -215.14672 0 492400 -215.14672 -215.14672 0.0032637243 0.013017796 -0.0024616116 -0.00076501184 -215.14672 0 492500 -215.14672 -215.14672 0.0019106603 0.0073981787 -0.0014693356 -0.00019686208 -215.14672 0 492600 -215.14672 -215.14672 3.6304852e-08 1.0548585e-06 -9.5594272e-07 9.9987385e-09 -215.14672 0 492700 -215.14672 -215.14672 1.4845715e-07 2.5949259e-07 -4.8457488e-08 2.3433635e-07 -215.14672 0 492800 -215.14672 -215.14672 3.737272e-09 -1.2703981e-10 3.6060857e-09 7.7327702e-09 -215.14672 0 492900 -215.14672 -215.14672 -9.5001298e-09 -1.1374294e-08 -1.0370309e-08 -6.755786e-09 -215.14672 0 492943 -215.14672 -215.14672 -6.9626515e-09 -3.1662301e-09 -3.566806e-09 -1.4154918e-08 -215.14672 0 Loop time of 46.7783 on 1 procs for 1141 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.146400329 -215.146720532 -215.146720532 Force two-norm initial, final = 0.216885 4.6916e-11 Force max component initial, final = 0.185972 4.4049e-11 Final line search alpha, max atom move = 1 4.4049e-11 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.327 | 43.327 | 43.327 | 0.0 | 92.62 Neigh | 0.6242 | 0.6242 | 0.6242 | 0.0 | 1.33 Comm | 0.63191 | 0.63191 | 0.63191 | 0.0 | 1.35 Output | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.00 Modify | 0.0030682 | 0.0030682 | 0.0030682 | 0.0 | 0.01 Other | | 2.191 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492943 -215.10731 -215.10731 16.520232 -53.565844 10.446412 92.680128 -215.10731 0 493000 -215.10804 -215.10804 -2.5435013 2.5762392 -1.5327405 -8.6740027 -215.10804 0 493100 -215.10806 -215.10806 -0.10861664 -0.11717972 -0.12264018 -0.086030008 -215.10806 0 493200 -215.10806 -215.10806 0.037381742 0.029710291 0.061174863 0.021260072 -215.10806 0 493300 -215.10806 -215.10806 -0.00061955156 -0.00025748756 -0.0015833396 -1.782756e-05 -215.10806 0 493400 -215.10806 -215.10806 -0.00020657723 0.00059151156 0.00012169955 -0.0013329428 -215.10806 0 493500 -215.10806 -215.10806 -8.761787e-07 -4.3557754e-07 -1.1650463e-06 -1.0279122e-06 -215.10806 0 493600 -215.10806 -215.10806 -1.084299e-09 -4.4933136e-10 -2.109914e-09 -6.9365168e-10 -215.10806 0 493700 -215.10806 -215.10806 -1.5559249e-09 -7.192357e-10 -4.7379995e-10 -3.4747389e-09 -215.10806 0 493738 -215.10806 -215.10806 -9.7671414e-10 -3.3955052e-10 -9.6736982e-10 -1.6232221e-09 -215.10806 0 Loop time of 32.7829 on 1 procs for 795 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.107312061 -215.108063438 -215.108063438 Force two-norm initial, final = 0.340578 6.09114e-12 Force max component initial, final = 0.288463 5.05145e-12 Final line search alpha, max atom move = 1 5.05145e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.334 | 30.334 | 30.334 | 0.0 | 92.53 Neigh | 0.53694 | 0.53694 | 0.53694 | 0.0 | 1.64 Comm | 0.64721 | 0.64721 | 0.64721 | 0.0 | 1.97 Output | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.00 Modify | 0.018515 | 0.018515 | 0.018515 | 0.0 | 0.06 Other | | 1.246 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493738 -215.05822 -215.05822 21.926303 -67.738943 14.45255 119.0653 -215.05822 0 493800 -215.05937 -215.05937 2.1038745 2.5210342 0.92348489 2.8671045 -215.05937 0 493900 -215.0594 -215.0594 -0.15823043 -0.092231288 -0.36539658 -0.017063415 -215.0594 0 494000 -215.05941 -215.05941 -0.031904889 -0.070862459 0.41386534 -0.43871754 -215.05941 0 494100 -215.05941 -215.05941 0.045809562 -0.27491711 -0.021319289 0.43366509 -215.05941 0 494200 -215.05941 -215.05941 0.023594491 0.052737242 0.1288671 -0.11082087 -215.05941 0 494300 -215.05941 -215.05941 0.00010508875 -0.00042614319 0.002209989 -0.0014685795 -215.05941 0 494400 -215.05941 -215.05941 -0.003320066 -0.0071051069 -0.0023918079 -0.00046328324 -215.05941 0 494500 -215.05941 -215.05941 0.0002684176 9.7859563e-05 0.00045022436 0.00025716887 -215.05941 0 494600 -215.05941 -215.05941 -2.7195947e-06 1.7085522e-06 -7.0400445e-06 -2.8272917e-06 -215.05941 0 494700 -215.05941 -215.05941 3.1363696e-07 -1.9234153e-06 2.4519527e-06 4.1237351e-07 -215.05941 0 494800 -215.05941 -215.05941 7.991192e-09 3.984704e-08 -1.7270249e-08 1.3967852e-09 -215.05941 0 494900 -215.05941 -215.05941 -3.0350311e-09 -1.1025983e-08 1.7340735e-08 -1.5419845e-08 -215.05941 0 494979 -215.05941 -215.05941 -1.6872029e-09 -1.2865306e-09 1.1816026e-09 -4.9566809e-09 -215.05941 0 Loop time of 50.9943 on 1 procs for 1241 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.058216809 -215.059405995 -215.059405995 Force two-norm initial, final = 0.436044 1.65914e-11 Force max component initial, final = 0.370625 1.54264e-11 Final line search alpha, max atom move = 1 1.54264e-11 Iterations, force evaluations = 1241 2481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.445 | 47.445 | 47.445 | 0.0 | 93.04 Neigh | 0.8714 | 0.8714 | 0.8714 | 0.0 | 1.71 Comm | 0.74473 | 0.74473 | 0.74473 | 0.0 | 1.46 Output | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.00 Modify | 0.0032277 | 0.0032277 | 0.0032277 | 0.0 | 0.01 Other | | 1.929 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74802 ave 74802 max 74802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74802 Ave neighs/atom = 644.845 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494979 -215.00351 -215.00351 24.083141 -78.312057 16.64843 133.91305 -215.00351 0 495000 -215.00475 -215.00475 2.2185768 3.7821789 3.4311671 -0.55761557 -215.00475 0 495100 -215.00497 -215.00497 -0.94235364 -0.74179961 0.27022123 -2.3554825 -215.00497 0 495200 -215.00498 -215.00498 -0.12986355 -0.10089116 -0.26360119 -0.025098305 -215.00498 0 495300 -215.00498 -215.00498 -0.17457843 -0.25078533 0.09799791 -0.37094786 -215.00498 0 495400 -215.00498 -215.00498 0.0014923773 -0.063059747 0.075938943 -0.0084020641 -215.00498 0 495500 -215.00498 -215.00498 -1.1505211e-05 1.7035062e-05 -8.8196075e-05 3.664538e-05 -215.00498 0 495600 -215.00498 -215.00498 -1.1562297e-06 -1.2169131e-05 8.2509355e-06 4.495063e-07 -215.00498 0 Loop time of 25.8566 on 1 procs for 621 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.003509946 -215.004983264 -215.004983264 Force two-norm initial, final = 0.49383 7.41916e-08 Force max component initial, final = 0.416903 3.79038e-08 Final line search alpha, max atom move = 1 3.79038e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.654 | 23.654 | 23.654 | 0.0 | 91.48 Neigh | 0.69253 | 0.69253 | 0.69253 | 0.0 | 2.68 Comm | 0.33162 | 0.33162 | 0.33162 | 0.0 | 1.28 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0017147 | 0.0017147 | 0.0017147 | 0.0 | 0.01 Other | | 1.176 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495600 -214.94736 -214.94736 25.332839 -81.488727 17.303589 140.18366 -214.94736 0 495700 -214.94892 -214.94892 0.15305955 0.63377843 0.64466343 -0.81926322 -214.94892 0 495800 -214.94892 -214.94892 -0.064912359 -1.2395465 -0.40399599 1.4488054 -214.94892 0 495900 -214.94892 -214.94892 0.32490857 0.65712118 0.090019104 0.22758543 -214.94892 0 496000 -214.94892 -214.94892 -0.079464291 -0.047903628 -0.076235495 -0.11425375 -214.94892 0 496100 -214.94892 -214.94892 -0.00079765734 -0.0024614567 0.0029073137 -0.0028388291 -214.94892 0 496200 -214.94892 -214.94892 -0.0016036092 0.00052322802 -0.0031901682 -0.0021438876 -214.94892 0 496300 -214.94892 -214.94892 -6.0539719e-06 -1.4790846e-05 -3.272339e-05 2.935232e-05 -214.94892 0 496400 -214.94892 -214.94892 8.1012848e-07 8.1122062e-07 9.1496184e-07 7.0420298e-07 -214.94892 0 496500 -214.94892 -214.94892 4.9410819e-07 6.1096056e-07 4.1391288e-07 4.5745115e-07 -214.94892 0 496600 -214.94892 -214.94892 4.6492362e-07 4.352576e-07 6.1966742e-07 3.3984583e-07 -214.94892 0 496700 -214.94892 -214.94892 2.3411022e-08 1.561176e-08 2.1637438e-08 3.2983868e-08 -214.94892 0 496800 -214.94892 -214.94892 -2.6753414e-10 -6.9394091e-10 -4.1814236e-10 3.0948086e-10 -214.94892 0 496887 -214.94892 -214.94892 1.5619163e-09 2.6537957e-09 1.9349058e-09 9.7047366e-11 -214.94892 0 Loop time of 52.445 on 1 procs for 1287 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.947361225 -214.948922081 -214.948922081 Force two-norm initial, final = 0.516031 1.03621e-11 Force max component initial, final = 0.436496 8.26732e-12 Final line search alpha, max atom move = 1 8.26732e-12 Iterations, force evaluations = 1287 2573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.933 | 48.933 | 48.933 | 0.0 | 93.30 Neigh | 0.54757 | 0.54757 | 0.54757 | 0.0 | 1.04 Comm | 0.90046 | 0.90046 | 0.90046 | 0.0 | 1.72 Output | 0.041449 | 0.041449 | 0.041449 | 0.0 | 0.08 Modify | 0.0034108 | 0.0034108 | 0.0034108 | 0.0 | 0.01 Other | | 2.019 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 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 : 496887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496887 -214.89349 -214.89349 24.307587 -80.000885 17.043743 135.8799 -214.89349 0 496900 -214.89461 -214.89461 9.847088 27.931159 3.5176098 -1.9075045 -214.89461 0 497000 -214.8949 -214.8949 -0.1807959 -0.26647909 0.98259959 -1.2585082 -214.8949 0 497100 -214.89493 -214.89493 -0.19645096 -0.049450182 0.05105075 -0.59095346 -214.89493 0 497200 -214.89493 -214.89493 0.36834817 0.18640629 0.74029093 0.17834729 -214.89493 0 497300 -214.89493 -214.89493 0.23489164 0.3629146 0.22249779 0.11926252 -214.89493 0 497400 -214.89493 -214.89493 -0.11740344 -0.23268209 -0.069793079 -0.049735134 -214.89493 0 497500 -214.89493 -214.89493 0.026227874 0.025308345 0.0011925017 0.052182775 -214.89493 0 497600 -214.89493 -214.89493 -0.025047735 0.011461896 -0.067856828 -0.018748273 -214.89493 0 497700 -214.89493 -214.89493 -0.0014247841 -0.0027175516 0.0007016551 -0.0022584559 -214.89493 0 497800 -214.89493 -214.89493 -0.00013259152 -0.00010522171 -0.00016624348 -0.00012630936 -214.89493 0 497900 -214.89493 -214.89493 -5.1463135e-07 -7.5921373e-07 -3.6282626e-07 -4.2185408e-07 -214.89493 0 498000 -214.89493 -214.89493 3.4517187e-08 4.6779057e-08 1.697468e-08 3.9797824e-08 -214.89493 0 498046 -214.89493 -214.89493 1.4824561e-08 8.6780333e-09 2.1249787e-08 1.4545863e-08 -214.89493 0 Loop time of 48.0914 on 1 procs for 1159 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.893492565 -214.894928638 -214.894928638 Force two-norm initial, final = 0.501852 1.22144e-10 Force max component initial, final = 0.42317 6.6181e-11 Final line search alpha, max atom move = 1 6.6181e-11 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.895 | 43.895 | 43.895 | 0.0 | 91.27 Neigh | 1.3344 | 1.3344 | 1.3344 | 0.0 | 2.77 Comm | 0.62601 | 0.62601 | 0.62601 | 0.0 | 1.30 Output | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.00 Modify | 0.0031183 | 0.0031183 | 0.0031183 | 0.0 | 0.01 Other | | 2.233 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 Neighbor list builds = 109 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498046 -214.8449 -214.8449 22.331757 -72.529548 15.652207 123.87261 -214.8449 0 498100 -214.84602 -214.84602 -5.17951 -6.7431711 -1.4443427 -7.3510162 -214.84602 0 498200 -214.84607 -214.84607 0.79315115 1.8624558 0.2587531 0.25824452 -214.84607 0 498300 -214.84607 -214.84607 -0.034808528 0.085888411 -0.26004246 0.069728459 -214.84607 0 498400 -214.84607 -214.84607 1.4078841e-06 -0.00016539161 7.6474855e-05 9.3140409e-05 -214.84607 0 498500 -214.84607 -214.84607 -4.168108e-05 -1.1811045e-05 -2.8121744e-05 -8.5110452e-05 -214.84607 0 498515 -214.84607 -214.84607 3.906374e-05 3.1791554e-05 2.8020408e-05 5.7379259e-05 -214.84607 0 Loop time of 19.7016 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.844896415 -214.846068569 -214.846068569 Force two-norm initial, final = 0.456903 2.23467e-07 Force max component initial, final = 0.385842 1.78701e-07 Final line search alpha, max atom move = 1 1.78701e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.787 | 17.787 | 17.787 | 0.0 | 90.28 Neigh | 0.67611 | 0.67611 | 0.67611 | 0.0 | 3.43 Comm | 0.44456 | 0.44456 | 0.44456 | 0.0 | 2.26 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.0012829 | 0.0012829 | 0.0012829 | 0.0 | 0.01 Other | | 0.7929 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 62 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498515 -214.80392 -214.80392 18.688836 -61.636617 12.901996 104.80113 -214.80392 0 498600 -214.80471 -214.80471 1.1627661 -0.22418394 0.36381726 3.348665 -214.80471 0 498700 -214.80475 -214.80475 -0.46840772 0.10617239 -1.5649443 0.053548756 -214.80475 0 498800 -214.80475 -214.80475 0.34332881 0.421469 -0.19666757 0.805185 -214.80475 0 498900 -214.80475 -214.80475 -0.0430475 -0.26952901 0.33835269 -0.19796618 -214.80475 0 499000 -214.80475 -214.80475 -0.0033518539 0.083538255 -0.12371292 0.030119106 -214.80475 0 499100 -214.80475 -214.80475 -9.047724e-05 -0.00051494851 -0.00030902017 0.00055253696 -214.80475 0 499134 -214.80475 -214.80475 -1.756121e-06 5.8128159e-06 -1.2385659e-05 1.3044799e-06 -214.80475 0 Loop time of 26.2453 on 1 procs for 619 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.803922117 -214.804754169 -214.804754169 Force two-norm initial, final = 0.386919 2.50283e-07 Force max component initial, final = 0.32649 4.78722e-08 Final line search alpha, max atom move = 1 4.78722e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.4 | 23.4 | 23.4 | 0.0 | 89.16 Neigh | 1.3176 | 1.3176 | 1.3176 | 0.0 | 5.02 Comm | 0.43533 | 0.43533 | 0.43533 | 0.0 | 1.66 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.0016868 | 0.0016868 | 0.0016868 | 0.0 | 0.01 Other | | 1.09 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499134 -214.77227 -214.77227 14.26032 -48.663028 10.135226 81.308762 -214.77227 0 499200 -214.77275 -214.77275 1.0653718 0.81003354 1.9982857 0.3877961 -214.77275 0 499300 -214.77276 -214.77276 -0.11503054 -0.043630631 -0.022977178 -0.27848381 -214.77276 0 499400 -214.77276 -214.77276 -0.12184383 -0.19262631 -0.41741628 0.24451111 -214.77276 0 499500 -214.77276 -214.77276 -0.062986536 -0.041927742 -0.089671469 -0.057360396 -214.77276 0 499600 -214.77277 -214.77277 -0.046790607 -0.062714544 0.11001551 -0.18767279 -214.77277 0 499700 -214.77277 -214.77277 0.0066398154 -0.084471793 0.087087507 0.017303732 -214.77277 0 499800 -214.77277 -214.77277 0.0024878635 -0.014429876 0.020441723 0.0014517434 -214.77277 0 499900 -214.77277 -214.77277 5.1041971e-05 0.00041979089 0.00026388671 -0.0005305517 -214.77277 0 500000 -214.77277 -214.77277 -4.5675245e-07 -1.0628308e-05 9.3847353e-06 -1.2668443e-07 -214.77277 0 500073 -214.77277 -214.77277 -2.0051295e-07 -2.039241e-07 -3.0882365e-07 -8.8791093e-08 -214.77277 0 Loop time of 38.494 on 1 procs for 939 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.772266975 -214.772765097 -214.772765097 Force two-norm initial, final = 0.301553 2.0286e-09 Force max component initial, final = 0.253339 9.62254e-10 Final line search alpha, max atom move = 1 9.62254e-10 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.402 | 35.402 | 35.402 | 0.0 | 91.97 Neigh | 0.58705 | 0.58705 | 0.58705 | 0.0 | 1.53 Comm | 0.68297 | 0.68297 | 0.68297 | 0.0 | 1.77 Output | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.00 Modify | 0.0025187 | 0.0025187 | 0.0025187 | 0.0 | 0.01 Other | | 1.818 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500073 -214.75112 -214.75112 9.4390829 -32.429737 6.4570434 54.289943 -214.75112 0 500100 -214.75132 -214.75132 -0.12091165 0.99704944 -3.223408 1.8636236 -214.75132 0 500200 -214.75135 -214.75135 0.038195795 0.98883249 -0.70934925 -0.16489585 -214.75135 0 500300 -214.75135 -214.75135 0.0045108237 0.020319306 0.049358371 -0.056145206 -214.75135 0 500400 -214.75135 -214.75135 0.003172027 0.0024936974 0.0037731372 0.0032492465 -214.75135 0 500472 -214.75135 -214.75135 1.2225275e-06 -4.0477685e-05 1.6838611e-05 2.7306656e-05 -214.75135 0 Loop time of 16.4967 on 1 procs for 399 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.751120895 -214.751346048 -214.751346048 Force two-norm initial, final = 0.201205 1.36085e-06 Force max component initial, final = 0.169173 2.79003e-07 Final line search alpha, max atom move = 1 2.79003e-07 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.131 | 15.131 | 15.131 | 0.0 | 91.72 Neigh | 0.39881 | 0.39881 | 0.39881 | 0.0 | 2.42 Comm | 0.24968 | 0.24968 | 0.24968 | 0.0 | 1.51 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.017374 | 0.017374 | 0.017374 | 0.0 | 0.11 Other | | 0.6995 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75058 ave 75058 max 75058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75058 Ave neighs/atom = 647.052 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 : 500472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500472 -214.74122 -214.74122 4.1185519 -15.674662 2.8830967 25.147221 -214.74122 0 500500 -214.74127 -214.74127 1.7672943 -0.89303886 1.386739 4.8081829 -214.74127 0 500600 -214.74128 -214.74128 0.062537284 -0.25967449 0.23269028 0.21459606 -214.74128 0 500700 -214.74128 -214.74128 0.086106079 -0.073740938 0.13579367 0.19626551 -214.74128 0 500800 -214.74128 -214.74128 0.10812255 -0.026563774 0.082584071 0.26834736 -214.74128 0 500900 -214.74128 -214.74128 -0.0026540979 -0.0029198905 -0.017761463 0.01271906 -214.74128 0 501000 -214.74128 -214.74128 1.2635689e-05 4.9462995e-05 -2.4478617e-05 1.292269e-05 -214.74128 0 501100 -214.74128 -214.74128 3.8623829e-05 0.0001326758 6.4069947e-05 -8.0874259e-05 -214.74128 0 501200 -214.74128 -214.74128 5.8694844e-07 5.713957e-07 5.6224382e-07 6.2720581e-07 -214.74128 0 501300 -214.74128 -214.74128 1.2450519e-08 1.7037591e-08 1.9629488e-08 6.8447882e-10 -214.74128 0 501368 -214.74128 -214.74128 -5.8101077e-09 -1.1085807e-08 -2.9322639e-09 -3.4122517e-09 -214.74128 0 Loop time of 36.4154 on 1 procs for 896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.741223909 -214.74127684 -214.74127684 Force two-norm initial, final = 0.0943598 3.93439e-11 Force max component initial, final = 0.0783668 3.45498e-11 Final line search alpha, max atom move = 1 3.45498e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.063 | 34.063 | 34.063 | 0.0 | 93.54 Neigh | 0.23603 | 0.23603 | 0.23603 | 0.0 | 0.65 Comm | 0.53577 | 0.53577 | 0.53577 | 0.0 | 1.47 Output | 0.020988 | 0.020988 | 0.020988 | 0.0 | 0.06 Modify | 0.022824 | 0.022824 | 0.022824 | 0.0 | 0.06 Other | | 1.537 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9585 ave 9585 max 9585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75046 ave 75046 max 75046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75046 Ave neighs/atom = 646.948 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 : 501368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501368 -214.74288 -214.74288 -0.78294259 2.1428597 -0.50381092 -3.9878766 -214.74288 0 501400 -214.74288 -214.74288 0.65000729 0.63324781 1.3258455 -0.009071472 -214.74288 0 501500 -214.74288 -214.74288 -0.055812776 0.14395578 0.0048039995 -0.31619811 -214.74288 0 501600 -214.74288 -214.74288 -0.24891039 -0.076780304 -0.3978403 -0.27211058 -214.74288 0 501700 -214.74288 -214.74288 0.017266378 -0.17527729 0.060761274 0.16631515 -214.74288 0 501800 -214.74288 -214.74288 0.014654349 0.023028301 -0.0140068 0.034941545 -214.74288 0 501900 -214.74288 -214.74288 9.7775143e-05 -0.00023598678 -0.00013843385 0.00066774606 -214.74288 0 502000 -214.74288 -214.74288 5.1012996e-05 8.243472e-05 8.2881223e-05 -1.2276955e-05 -214.74288 0 502100 -214.74288 -214.74288 -1.4097936e-07 1.8178731e-06 1.6332962e-06 -3.8741074e-06 -214.74288 0 502200 -214.74288 -214.74288 2.3045899e-09 4.3620081e-10 7.9730799e-09 -1.4955109e-09 -214.74288 0 502300 -214.74288 -214.74288 -1.2328102e-09 2.4269312e-10 -2.7408167e-09 -1.2003069e-09 -214.74288 0 502400 -214.74288 -214.74288 7.5918253e-10 6.9079536e-10 1.1815335e-09 4.0521873e-10 -214.74288 0 502455 -214.74288 -214.74288 -5.6030395e-11 -3.6449265e-11 1.5214095e-11 -1.4685602e-10 -214.74288 0 Loop time of 43.7536 on 1 procs for 1087 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.742877708 -214.742884028 -214.742884028 Force two-norm initial, final = 0.0153878 6.87934e-13 Force max component initial, final = 0.0124279 4.57667e-13 Final line search alpha, max atom move = 1 4.57667e-13 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.216 | 41.216 | 41.216 | 0.0 | 94.20 Neigh | 0.052799 | 0.052799 | 0.052799 | 0.0 | 0.12 Comm | 0.76607 | 0.76607 | 0.76607 | 0.0 | 1.75 Output | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.00 Modify | 0.0029936 | 0.0029936 | 0.0029936 | 0.0 | 0.01 Other | | 1.715 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75038 ave 75038 max 75038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75038 Ave neighs/atom = 646.879 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 : 502455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502455 -214.75604 -214.75604 -5.6706247 19.747764 -3.7873622 -32.972276 -214.75604 0 502500 -214.75612 -214.75612 -0.73911441 -1.3884108 -1.5694776 0.74054519 -214.75612 0 502600 -214.75612 -214.75612 0.030292215 0.013077266 0.027096881 0.050702498 -214.75612 0 502700 -214.75612 -214.75612 0.065330384 0.074160636 -0.006890439 0.12872096 -214.75612 0 502800 -214.75612 -214.75612 0.14204128 0.19710496 0.041581188 0.1874377 -214.75612 0 502900 -214.75612 -214.75612 0.0012224575 -0.0033890263 0.0063371955 0.00071920341 -214.75612 0 503000 -214.75612 -214.75612 -6.5569662e-07 -1.13406e-05 3.5840975e-06 5.789413e-06 -214.75612 0 503100 -214.75612 -214.75612 -6.5922645e-08 -2.3963732e-06 1.506199e-06 6.9240626e-07 -214.75612 0 503200 -214.75612 -214.75612 3.3427017e-09 -6.2064359e-09 4.3038214e-09 1.193072e-08 -214.75612 0 503300 -214.75612 -214.75612 3.3904618e-09 -3.1611218e-09 3.4759554e-09 9.8565516e-09 -214.75612 0 503345 -214.75612 -214.75612 -1.9642836e-09 -4.5479895e-09 -3.2849533e-09 1.940092e-09 -214.75612 0 Loop time of 36.0048 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.756035944 -214.756123449 -214.756123449 Force two-norm initial, final = 0.122328 2.19503e-11 Force max component initial, final = 0.102755 1.41718e-11 Final line search alpha, max atom move = 1 1.41718e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.715 | 33.715 | 33.715 | 0.0 | 93.64 Neigh | 0.13834 | 0.13834 | 0.13834 | 0.0 | 0.38 Comm | 0.49634 | 0.49634 | 0.49634 | 0.0 | 1.38 Output | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.00 Modify | 0.0024765 | 0.0024765 | 0.0024765 | 0.0 | 0.01 Other | | 1.652 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75050 ave 75050 max 75050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75050 Ave neighs/atom = 646.983 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 : 503345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503345 -214.78027 -214.78027 -10.450548 36.433961 -6.9699883 -60.815616 -214.78027 0 503400 -214.78054 -214.78054 -1.6638487 -1.2446846 -0.2209021 -3.5259595 -214.78054 0 503500 -214.78055 -214.78055 0.45254283 -0.56940099 0.024601209 1.9024283 -214.78055 0 503600 -214.78055 -214.78055 -0.45869176 -0.42005789 -0.31501021 -0.64100717 -214.78055 0 503700 -214.78055 -214.78055 0.089864562 0.10011066 0.13148619 0.037996837 -214.78055 0 503800 -214.78055 -214.78055 0.0088788236 0.00069321332 0.013776633 0.012166624 -214.78055 0 503809 -214.78055 -214.78055 -0.0051988329 -0.0043242102 -0.0062616411 -0.0050106475 -214.78055 0 Loop time of 19.2405 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 = -214.780268132 -214.780553857 -214.780553857 Force two-norm initial, final = 0.225433 3.40176e-05 Force max component initial, final = 0.189518 1.95124e-05 Final line search alpha, max atom move = 1 1.95124e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.654 | 17.654 | 17.654 | 0.0 | 91.75 Neigh | 0.51079 | 0.51079 | 0.51079 | 0.0 | 2.65 Comm | 0.19255 | 0.19255 | 0.19255 | 0.0 | 1.00 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.0012488 | 0.0012488 | 0.0012488 | 0.0 | 0.01 Other | | 0.8816 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 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 : 503809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503809 -214.8147 -214.8147 -14.933676 50.696555 -10.253078 -85.244507 -214.8147 0 503900 -214.81525 -214.81525 -2.49667 -0.98310924 -5.378645 -1.1282558 -214.81525 0 504000 -214.81526 -214.81526 0.4843881 -0.45093463 0.98117011 0.92292884 -214.81526 0 504100 -214.81527 -214.81527 -0.20058057 -0.23660144 -0.32020181 -0.04493846 -214.81527 0 504200 -214.81527 -214.81527 0.0090814242 0.01027758 0.025274859 -0.0083081669 -214.81527 0 504300 -214.81527 -214.81527 -0.004320998 -0.0049977688 -0.0015173108 -0.0064479143 -214.81527 0 504344 -214.81527 -214.81527 -0.00089796085 -0.0011782863 -0.0012992171 -0.00021637914 -214.81527 0 Loop time of 23.0447 on 1 procs for 535 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.814695174 -214.81526626 -214.81526626 Force two-norm initial, final = 0.315567 8.98772e-06 Force max component initial, final = 0.265623 4.04821e-06 Final line search alpha, max atom move = 1 4.04821e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.475 | 20.475 | 20.475 | 0.0 | 88.85 Neigh | 1.402 | 1.402 | 1.402 | 0.0 | 6.08 Comm | 0.36108 | 0.36108 | 0.36108 | 0.0 | 1.57 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.0014496 | 0.0014496 | 0.0014496 | 0.0 | 0.01 Other | | 0.8046 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 118 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504344 -214.85799 -214.85799 -18.880905 62.800265 -12.897312 -106.54567 -214.85799 0 504400 -214.85885 -214.85885 -8.9877078 4.6260651 -17.651118 -13.938071 -214.85885 0 504500 -214.85888 -214.85888 0.91015368 1.2366343 0.74867438 0.74515235 -214.85888 0 504600 -214.85888 -214.85888 -0.39578605 -0.35898883 -0.66985956 -0.15850976 -214.85888 0 504700 -214.85889 -214.85889 0.21079124 0.24482272 0.76307347 -0.37552249 -214.85889 0 504800 -214.85889 -214.85889 -0.012273412 -0.016495776 -0.013959621 -0.0063648402 -214.85889 0 504900 -214.85889 -214.85889 -0.0028671243 -0.0026335327 -0.0030969362 -0.0028709041 -214.85889 0 505000 -214.85889 -214.85889 -0.00046203291 -0.0033304696 -0.0021309769 0.0040753477 -214.85889 0 505100 -214.85889 -214.85889 1.1466787e-07 6.010892e-06 -5.4187682e-06 -2.4812019e-07 -214.85889 0 505200 -214.85889 -214.85889 1.2059769e-08 -6.5655319e-08 1.1520952e-07 -1.3374892e-08 -214.85889 0 505300 -214.85889 -214.85889 1.5819983e-10 -1.3508692e-08 1.8707064e-08 -4.723772e-09 -214.85889 0 505304 -214.85889 -214.85889 -1.475718e-09 -5.9010129e-09 -2.170435e-09 3.6442939e-09 -214.85889 0 Loop time of 39.5613 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.857985393 -214.858886684 -214.858886684 Force two-norm initial, final = 0.393495 3.49806e-11 Force max component initial, final = 0.331959 1.83787e-11 Final line search alpha, max atom move = 1 1.83787e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.279 | 36.279 | 36.279 | 0.0 | 91.70 Neigh | 0.90379 | 0.90379 | 0.90379 | 0.0 | 2.28 Comm | 0.69661 | 0.69661 | 0.69661 | 0.0 | 1.76 Output | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.00 Modify | 0.0026546 | 0.0026546 | 0.0026546 | 0.0 | 0.01 Other | | 1.679 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505304 -214.90825 -214.90825 -22.163492 71.419019 -15.425487 -122.48401 -214.90825 0 505400 -214.90945 -214.90945 -0.19838099 -0.50924089 -0.8229774 0.73707533 -214.90945 0 505500 -214.90946 -214.90946 0.10498673 0.34445357 0.015484765 -0.044978137 -214.90946 0 505600 -214.90946 -214.90946 0.0080022703 0.0099391147 0.0068174669 0.0072502292 -214.90946 0 505700 -214.90946 -214.90946 -0.013255092 -0.0098869714 -0.018300633 -0.011577673 -214.90946 0 505800 -214.90946 -214.90946 0.00049251502 -0.00011077835 0.00088559499 0.00070272843 -214.90946 0 505900 -214.90946 -214.90946 0.00032143461 0.0002368134 0.00042716244 0.00030032799 -214.90946 0 506000 -214.90946 -214.90946 2.3861622e-05 3.5759927e-05 4.5281494e-05 -9.4565553e-06 -214.90946 0 506100 -214.90946 -214.90946 7.4761257e-07 1.857385e-06 -4.8549215e-07 8.7094486e-07 -214.90946 0 506200 -214.90946 -214.90946 -8.1117734e-09 6.9476075e-09 -1.4933647e-08 -1.6349281e-08 -214.90946 0 506300 -214.90946 -214.90946 -4.6255361e-09 4.2237436e-09 -5.848993e-09 -1.2251359e-08 -214.90946 0 Loop time of 40.8858 on 1 procs for 996 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.908252178 -214.90946449 -214.90946449 Force two-norm initial, final = 0.451329 4.60031e-11 Force max component initial, final = 0.381562 3.8171e-11 Final line search alpha, max atom move = 1 3.8171e-11 Iterations, force evaluations = 996 1991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.67 | 37.67 | 37.67 | 0.0 | 92.13 Neigh | 0.68723 | 0.68723 | 0.68723 | 0.0 | 1.68 Comm | 0.8331 | 0.8331 | 0.8331 | 0.0 | 2.04 Output | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.00 Modify | 0.023082 | 0.023082 | 0.023082 | 0.0 | 0.06 Other | | 1.672 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 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 : 506300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506300 -214.96297 -214.96297 -24.096219 76.56718 -16.708922 -132.14692 -214.96297 0 506400 -214.96439 -214.96439 -1.5797742 -6.5038065 0.86389618 0.90058775 -214.96439 0 506500 -214.9644 -214.9644 0.43149028 0.86235002 0.031100838 0.40101999 -214.9644 0 506600 -214.9644 -214.9644 0.24667661 0.14279823 0.11626351 0.4809681 -214.9644 0 506700 -214.9644 -214.9644 -0.055208884 0.049673404 -0.094831762 -0.12046829 -214.9644 0 506800 -214.9644 -214.9644 -0.019595817 -0.018441383 -0.02184301 -0.018503056 -214.9644 0 506900 -214.9644 -214.9644 0.00040840464 0.00038008388 0.00039952223 0.00044560781 -214.9644 0 507000 -214.9644 -214.9644 -4.5077111e-06 -2.9113409e-06 -5.4081281e-06 -5.2036644e-06 -214.9644 0 507100 -214.9644 -214.9644 2.0865732e-08 2.4788254e-08 7.8651357e-09 2.9943807e-08 -214.9644 0 507200 -214.9644 -214.9644 -1.7883641e-09 1.4053487e-10 -1.3714662e-09 -4.1341611e-09 -214.9644 0 507202 -214.9644 -214.9644 -6.5572677e-09 7.8664096e-09 -1.8191506e-08 -9.3467065e-09 -214.9644 0 Loop time of 37.327 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.962966044 -214.964403672 -214.964403672 Force two-norm initial, final = 0.486165 6.8722e-11 Force max component initial, final = 0.411595 5.66579e-11 Final line search alpha, max atom move = 1 5.66579e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.152 | 34.152 | 34.152 | 0.0 | 91.50 Neigh | 0.90694 | 0.90694 | 0.90694 | 0.0 | 2.43 Comm | 0.49401 | 0.49401 | 0.49401 | 0.0 | 1.32 Output | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.00 Modify | 0.0229 | 0.0229 | 0.0229 | 0.0 | 0.06 Other | | 1.75 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507202 -215.01895 -215.01895 -23.698256 77.729337 -16.323375 -132.50073 -215.01895 0 507300 -215.02041 -215.02041 1.5874448 6.7062299 -2.6548961 0.71100068 -215.02041 0 507400 -215.02044 -215.02044 0.26146808 -0.083795888 0.47490209 0.39329804 -215.02044 0 507500 -215.02044 -215.02044 0.057970414 -0.1853027 0.37370014 -0.0144862 -215.02044 0 507600 -215.02044 -215.02044 0.034412561 -0.065203034 0.010751963 0.15768876 -215.02044 0 507700 -215.02044 -215.02044 0.011325922 0.020106894 0.0094293591 0.0044415132 -215.02044 0 507800 -215.02044 -215.02044 3.1898721e-06 6.2324055e-06 6.5597213e-06 -3.2225106e-06 -215.02044 0 507900 -215.02044 -215.02044 9.0894884e-07 -3.1967606e-06 3.4215151e-06 2.502092e-06 -215.02044 0 507959 -215.02044 -215.02044 3.1657127e-07 3.4204494e-07 3.1437874e-07 2.9329013e-07 -215.02044 0 Loop time of 31.9922 on 1 procs for 757 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.018947741 -215.020442972 -215.020442972 Force two-norm initial, final = 0.48891 1.93503e-09 Force max component initial, final = 0.412623 1.06464e-09 Final line search alpha, max atom move = 1 1.06464e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.639 | 28.639 | 28.639 | 0.0 | 89.52 Neigh | 1.4647 | 1.4647 | 1.4647 | 0.0 | 4.58 Comm | 0.58707 | 0.58707 | 0.58707 | 0.0 | 1.84 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.022532 | 0.022532 | 0.022532 | 0.0 | 0.07 Other | | 1.278 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 Neighbor list builds = 118 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507959 -215.07235 -215.07235 -22.767725 72.643912 -15.356752 -125.59034 -215.07235 0 508000 -215.07365 -215.07365 -2.2852501 -3.3443168 -4.8419623 1.3305287 -215.07365 0 508100 -215.07372 -215.07372 0.40757873 0.68121807 0.36268438 0.17883373 -215.07372 0 508200 -215.07372 -215.07372 -0.042133032 -0.015783359 -0.15922533 0.048609588 -215.07372 0 508300 -215.07372 -215.07372 -0.0017698403 0.17510029 0.091188465 -0.27159828 -215.07372 0 508400 -215.07372 -215.07372 0.0001936721 -0.0017544353 0.0045456171 -0.0022101655 -215.07372 0 508500 -215.07372 -215.07372 0.0034637898 0.0093069826 -0.0026394854 0.0037238721 -215.07372 0 508600 -215.07372 -215.07372 5.0546984e-06 8.0571887e-06 -7.7878318e-05 8.4985224e-05 -215.07372 0 508700 -215.07372 -215.07372 -2.6802775e-05 6.9771822e-05 0.00014216743 -0.00029234758 -215.07372 0 508800 -215.07372 -215.07372 -2.8276403e-09 -2.8362285e-08 2.1204382e-08 -1.3250179e-09 -215.07372 0 508900 -215.07372 -215.07372 2.1233902e-08 3.8627066e-08 2.4280423e-08 7.9421543e-10 -215.07372 0 508983 -215.07372 -215.07372 -3.5337116e-09 -5.1550455e-09 -3.5395489e-10 -5.0921345e-09 -215.07372 0 Loop time of 42.2899 on 1 procs for 1024 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.072353522 -215.073719491 -215.073719491 Force two-norm initial, final = 0.461748 2.44941e-11 Force max component initial, final = 0.391036 1.6043e-11 Final line search alpha, max atom move = 1 1.6043e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.848 | 38.848 | 38.848 | 0.0 | 91.86 Neigh | 0.86607 | 0.86607 | 0.86607 | 0.0 | 2.05 Comm | 0.72839 | 0.72839 | 0.72839 | 0.0 | 1.72 Output | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.00 Modify | 0.023258 | 0.023258 | 0.023258 | 0.0 | 0.05 Other | | 1.823 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508983 -215.11898 -215.11898 -19.236332 62.491027 -12.722853 -107.47717 -215.11898 0 509000 -215.11982 -215.11982 -0.77096461 -2.1264681 -1.1577259 0.97130026 -215.11982 0 509100 -215.12002 -215.12002 1.687586 0.15355815 0.93651492 3.9726848 -215.12002 0 509200 -215.12002 -215.12002 -0.060534062 0.00098358921 -0.0757362 -0.10684958 -215.12002 0 509300 -215.12002 -215.12002 0.23192203 0.22557897 0.30328187 0.16690524 -215.12002 0 509400 -215.12002 -215.12002 -0.026271295 -0.012886289 -0.028039013 -0.037888582 -215.12002 0 509500 -215.12002 -215.12002 -0.00062442023 0.0001681434 0.0023199379 -0.004361342 -215.12002 0 509600 -215.12002 -215.12002 -2.2502698e-05 -0.00012177999 3.0947817e-05 2.3324076e-05 -215.12002 0 509647 -215.12002 -215.12002 3.2667859e-05 7.1250489e-05 1.9483631e-05 7.2694567e-06 -215.12002 0 Loop time of 27.5053 on 1 procs for 664 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.118978844 -215.120018605 -215.120018605 Force two-norm initial, final = 0.39567 2.31168e-07 Force max component initial, final = 0.334586 2.21716e-07 Final line search alpha, max atom move = 1 2.21716e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.544 | 25.544 | 25.544 | 0.0 | 92.87 Neigh | 0.7133 | 0.7133 | 0.7133 | 0.0 | 2.59 Comm | 0.32668 | 0.32668 | 0.32668 | 0.0 | 1.19 Output | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.00 Modify | 0.0018249 | 0.0018249 | 0.0018249 | 0.0 | 0.01 Other | | 0.9192 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509647 -215.15459 -215.15459 -14.080756 47.445896 -8.7785716 -80.909592 -215.15459 0 509700 -215.15516 -215.15516 0.45993338 -0.51676993 2.1105961 -0.21402598 -215.15516 0 509800 -215.15518 -215.15518 -1.0496591 -1.4500924 -2.2575018 0.55861698 -215.15518 0 509900 -215.15519 -215.15519 -0.67683457 -0.7022236 -0.63038074 -0.69789937 -215.15519 0 510000 -215.15519 -215.15519 1.7662032 5.3895422 2.2069197 -2.2978523 -215.15519 0 510100 -215.1552 -215.1552 0.032258285 -0.093856951 0.44133653 -0.25070472 -215.1552 0 510200 -215.1552 -215.1552 0.0088224688 -0.00084581272 0.023289539 0.0040236801 -215.1552 0 510300 -215.1552 -215.1552 0.0068361546 0.016888827 0.013076154 -0.0094565175 -215.1552 0 510332 -215.1552 -215.1552 0.0021357369 0.003027189 0.0081266165 -0.0047465947 -215.1552 0 Loop time of 28.4403 on 1 procs for 685 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.15458823 -215.155195256 -215.155195256 Force two-norm initial, final = 0.298356 4.47392e-05 Force max component initial, final = 0.251845 2.52953e-05 Final line search alpha, max atom move = 1 2.52953e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.838 | 25.838 | 25.838 | 0.0 | 90.85 Neigh | 0.91541 | 0.91541 | 0.91541 | 0.0 | 3.22 Comm | 0.44075 | 0.44075 | 0.44075 | 0.0 | 1.55 Output | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.00 Modify | 0.022279 | 0.022279 | 0.022279 | 0.0 | 0.08 Other | | 1.223 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74938 ave 74938 max 74938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74938 Ave neighs/atom = 646.017 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510332 -215.17556 -215.17556 -8.5236276 26.323108 -4.0743727 -47.819618 -215.17556 0 510400 -215.17577 -215.17577 -0.44289057 -0.75284942 -0.31490779 -0.2609145 -215.17577 0 510500 -215.17578 -215.17578 0.16382864 -0.012677451 0.32348407 0.18067931 -215.17578 0 510600 -215.17578 -215.17578 0.25171491 0.31865879 -0.377611 0.81409696 -215.17578 0 510700 -215.17578 -215.17578 0.038976153 0.088013047 0.017546907 0.011368505 -215.17578 0 510800 -215.17578 -215.17578 0.0034321557 -0.001147841 0.011729314 -0.00028500541 -215.17578 0 510900 -215.17578 -215.17578 -0.00094774093 -0.0021408685 -0.0018417985 0.0011394441 -215.17578 0 511000 -215.17578 -215.17578 -0.0016966026 -0.0039250112 0.002793566 -0.0039583625 -215.17578 0 511100 -215.17578 -215.17578 -2.4259828e-07 -2.7986757e-06 1.8076513e-06 2.6322962e-07 -215.17578 0 511122 -215.17578 -215.17578 -9.0200519e-05 -4.7029327e-05 -0.0001064083 -0.00011716393 -215.17578 0 Loop time of 32.247 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.175559282 -215.175777324 -215.175777324 Force two-norm initial, final = 0.173528 5.38668e-07 Force max component initial, final = 0.148833 3.64689e-07 Final line search alpha, max atom move = 1 3.64689e-07 Iterations, force evaluations = 790 1579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.87 | 29.87 | 29.87 | 0.0 | 92.63 Neigh | 0.49773 | 0.49773 | 0.49773 | 0.0 | 1.54 Comm | 0.68108 | 0.68108 | 0.68108 | 0.0 | 2.11 Output | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.00 Modify | 0.0021932 | 0.0021932 | 0.0021932 | 0.0 | 0.01 Other | | 1.196 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 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 : 511122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511122 -215.17961 -215.17961 -1.376657 2.9455465 1.5389346 -8.6144521 -215.17961 0 511200 -215.17963 -215.17963 0.50204411 0.12582673 0.78738408 0.59292152 -215.17963 0 511300 -215.17963 -215.17963 -0.43812594 -0.97170797 -0.073146936 -0.26952291 -215.17963 0 511400 -215.17963 -215.17963 0.045870209 -0.35052654 0.28503156 0.20310561 -215.17963 0 511500 -215.17963 -215.17963 0.048119858 -0.026326224 0.085885462 0.084800335 -215.17963 0 511600 -215.17963 -215.17963 -0.00028166773 0.0023701613 -0.0034835219 0.00026835751 -215.17963 0 511700 -215.17963 -215.17963 -2.6765599e-05 3.9695244e-05 -7.8148374e-05 -4.1843667e-05 -215.17963 0 511800 -215.17963 -215.17963 3.558351e-07 -2.303059e-06 5.9237189e-06 -2.5531546e-06 -215.17963 0 511870 -215.17963 -215.17963 5.1567359e-09 -1.774417e-08 8.6501608e-09 2.4564217e-08 -215.17963 0 Loop time of 30.2932 on 1 procs for 748 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 = -215.179612562 -215.179630389 -215.179630389 Force two-norm initial, final = 0.030342 6.50213e-10 Force max component initial, final = 0.0268099 1.76395e-10 Final line search alpha, max atom move = 0.5 8.81976e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.304 | 28.304 | 28.304 | 0.0 | 93.43 Neigh | 0.13372 | 0.13372 | 0.13372 | 0.0 | 0.44 Comm | 0.59547 | 0.59547 | 0.59547 | 0.0 | 1.97 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.00 Modify | 0.022395 | 0.022395 | 0.022395 | 0.0 | 0.07 Other | | 1.237 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511870 -215.16633 -215.16633 5.6798406 -21.676945 7.0516686 31.664798 -215.16633 0 511900 -215.16642 -215.16642 -1.6091562 2.7822814 0.77215655 -8.3819064 -215.16642 0 512000 -215.16643 -215.16643 1.042774 2.5135928 1.3297895 -0.71506021 -215.16643 0 512100 -215.16643 -215.16643 -0.21599241 -0.2655575 -0.10720629 -0.27521344 -215.16643 0 512200 -215.16643 -215.16643 -0.080768221 -0.3982685 0.034672923 0.12129092 -215.16643 0 512300 -215.16643 -215.16643 -0.0080594067 0.0076888798 -0.040217208 0.0083501085 -215.16643 0 512400 -215.16643 -215.16643 -5.5323074e-05 0.0013806886 -0.0013847411 -0.00016191669 -215.16643 0 512500 -215.16643 -215.16643 0.00015730521 0.0011280886 -0.00081287686 0.00015670395 -215.16643 0 512600 -215.16643 -215.16643 6.8126168e-05 6.6433965e-05 6.9630772e-05 6.8313768e-05 -215.16643 0 512700 -215.16643 -215.16643 -6.5527605e-09 2.2812399e-08 1.978729e-08 -6.225797e-08 -215.16643 0 512729 -215.16643 -215.16643 -5.3957775e-09 -2.6869643e-09 -1.4356142e-09 -1.2064754e-08 -215.16643 0 Loop time of 34.8417 on 1 procs for 859 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.166329752 -215.166428846 -215.166428846 Force two-norm initial, final = 0.123458 5.61853e-11 Force max component initial, final = 0.0985463 3.75455e-11 Final line search alpha, max atom move = 1 3.75455e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.748 | 32.748 | 32.748 | 0.0 | 93.99 Neigh | 0.21115 | 0.21115 | 0.21115 | 0.0 | 0.61 Comm | 0.56338 | 0.56338 | 0.56338 | 0.0 | 1.62 Output | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.00 Modify | 0.0022876 | 0.0022876 | 0.0022876 | 0.0 | 0.01 Other | | 1.316 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 512729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512729 -215.13732 -215.13732 12.047193 -44.198919 12.117609 68.22289 -215.13732 0 512800 -215.13773 -215.13773 -0.33489483 -0.69733639 -0.64810389 0.3407558 -215.13773 0 512900 -215.13774 -215.13774 -0.069415229 -0.042914084 -0.40561696 0.24028536 -215.13774 0 513000 -215.13774 -215.13774 0.067668428 0.079524636 0.057874286 0.065606363 -215.13774 0 513100 -215.13774 -215.13774 -0.014631997 -0.003075686 -0.01327659 -0.027543714 -215.13774 0 513172 -215.13774 -215.13774 0.0022808912 0.0044403574 0.0033904402 -0.0009881239 -215.13774 0 Loop time of 18.4862 on 1 procs for 443 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.137318128 -215.137741185 -215.137741185 Force two-norm initial, final = 0.259988 1.77201e-05 Force max component initial, final = 0.212329 1.38236e-05 Final line search alpha, max atom move = 1 1.38236e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.788 | 16.788 | 16.788 | 0.0 | 90.81 Neigh | 0.5732 | 0.5732 | 0.5732 | 0.0 | 3.10 Comm | 0.42667 | 0.42667 | 0.42667 | 0.0 | 2.31 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 0.037966 | 0.037966 | 0.037966 | 0.0 | 0.21 Other | | 0.6601 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513172 -215.09582 -215.09582 17.795437 -62.022495 16.428338 98.980467 -215.09582 0 513200 -215.0966 -215.0966 9.8357195 -7.0443575 22.838083 13.713433 -215.0966 0 513300 -215.09667 -215.09667 0.097837256 -0.051634217 0.045619759 0.29952623 -215.09667 0 513400 -215.09667 -215.09667 0.014367633 -0.013509177 0.01657655 0.040035526 -215.09667 0 513500 -215.09667 -215.09667 0.02476585 0.07623911 -0.19636763 0.19442607 -215.09667 0 513600 -215.09667 -215.09667 -0.0090833302 -0.0079783969 -0.018085422 -0.0011861717 -215.09667 0 513700 -215.09667 -215.09667 -2.1149676e-05 -0.0017297687 0.00054251981 0.0011237999 -215.09667 0 513800 -215.09667 -215.09667 7.804358e-05 4.5130211e-05 6.3909747e-05 0.00012509078 -215.09667 0 513900 -215.09667 -215.09667 -5.8886861e-05 7.6321178e-05 0.0001713774 -0.00042435916 -215.09667 0 514000 -215.09667 -215.09667 -1.6375366e-09 -2.210735e-08 2.9108296e-08 -1.1913556e-08 -215.09667 0 514019 -215.09667 -215.09667 -2.1981759e-09 1.0198932e-08 -4.5035998e-09 -1.228986e-08 -215.09667 0 Loop time of 35.0975 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.095819559 -215.096672321 -215.096672321 Force two-norm initial, final = 0.373148 5.68702e-11 Force max component initial, final = 0.30808 3.82466e-11 Final line search alpha, max atom move = 1 3.82466e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.243 | 32.243 | 32.243 | 0.0 | 91.87 Neigh | 0.87958 | 0.87958 | 0.87958 | 0.0 | 2.51 Comm | 0.69361 | 0.69361 | 0.69361 | 0.0 | 1.98 Output | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.00 Modify | 0.0022645 | 0.0022645 | 0.0022645 | 0.0 | 0.01 Other | | 1.278 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514019 -215.04598 -215.04598 22.40813 -73.885661 19.478831 121.63122 -215.04598 0 514100 -215.04718 -215.04718 -1.0205634 -3.3891893 0.33627405 -0.0087750753 -215.04718 0 514200 -215.0472 -215.0472 0.68723606 1.1723042 1.5193487 -0.62994468 -215.0472 0 514300 -215.04721 -215.04721 0.46494454 -0.25085934 0.39235084 1.2533421 -215.04721 0 514400 -215.04721 -215.04721 0.67090239 0.63895078 0.8390803 0.53467609 -215.04721 0 514500 -215.04721 -215.04721 0.002896849 -0.015387904 0.0058119984 0.018266453 -215.04721 0 514600 -215.04721 -215.04721 0.033739246 0.010173318 0.018784291 0.072260129 -215.04721 0 514700 -215.04721 -215.04721 0.00073735023 0.0011066699 0.0008444436 0.00026093718 -215.04721 0 514758 -215.04721 -215.04721 -2.363046e-07 1.1219396e-06 -6.3401996e-07 -1.1968334e-06 -215.04721 0 Loop time of 31.0443 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.045978371 -215.047210928 -215.047210928 Force two-norm initial, final = 0.45436 6.27182e-08 Force max component initial, final = 0.378624 1.49596e-08 Final line search alpha, max atom move = 0.5 7.47979e-09 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.954 | 27.954 | 27.954 | 0.0 | 90.04 Neigh | 1.1821 | 1.1821 | 1.1821 | 0.0 | 3.81 Comm | 0.60664 | 0.60664 | 0.60664 | 0.0 | 1.95 Output | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.00 Modify | 0.0019982 | 0.0019982 | 0.0019982 | 0.0 | 0.01 Other | | 1.3 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514758 -215.01588 -215.01588 13.658638 -2.1696141 -31.979881 75.125411 -215.01588 0 514800 -215.01631 -215.01631 -3.6181263 -9.9225992 -3.3858749 2.4540953 -215.01631 0 514900 -215.01633 -215.01633 -0.63487484 1.1620617 -1.4008322 -1.665854 -215.01633 0 515000 -215.01633 -215.01633 0.086950892 -0.75991834 1.205272 -0.18450096 -215.01633 0 515100 -215.01633 -215.01633 0.028700946 0.28429644 -0.18279868 -0.015394924 -215.01633 0 515200 -215.01634 -215.01634 -0.013866885 0.010288768 -0.0023699165 -0.049519506 -215.01634 0 515300 -215.01634 -215.01634 0.020955438 0.01691621 0.027783215 0.018166889 -215.01634 0 515400 -215.01634 -215.01634 -0.00012254862 2.3328067e-05 -0.00060548607 0.00021451215 -215.01634 0 515500 -215.01634 -215.01634 6.6811312e-05 6.8898964e-05 5.6514456e-05 7.5020517e-05 -215.01634 0 515539 -215.01634 -215.01634 2.8505355e-07 2.8597719e-07 3.0031651e-07 2.6886693e-07 -215.01634 0 Loop time of 32.2233 on 1 procs for 781 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.015877598 -215.016336062 -215.016336062 Force two-norm initial, final = 0.259119 1.54142e-09 Force max component initial, final = 0.233892 9.35179e-10 Final line search alpha, max atom move = 1 9.35179e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.606 | 29.606 | 29.606 | 0.0 | 91.88 Neigh | 0.70956 | 0.70956 | 0.70956 | 0.0 | 2.20 Comm | 0.47946 | 0.47946 | 0.47946 | 0.0 | 1.49 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.00 Modify | 0.0021791 | 0.0021791 | 0.0021791 | 0.0 | 0.01 Other | | 1.426 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74842 ave 74842 max 74842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74842 Ave neighs/atom = 645.19 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515539 -214.95674 -214.95674 25.763601 -80.364376 13.714435 143.94074 -214.95674 0 515600 -214.95835 -214.95835 0.53578856 1.5323901 -0.51401052 0.58898614 -214.95835 0 515700 -214.95839 -214.95839 0.81201878 0.62726979 1.5591902 0.24959638 -214.95839 0 515800 -214.9584 -214.9584 0.59447085 0.29960399 0.77775951 0.70604907 -214.9584 0 515900 -214.9584 -214.9584 -0.97180713 -1.36203 -1.0607144 -0.49267697 -214.9584 0 516000 -214.9584 -214.9584 -0.032481348 -0.11455903 -0.036639179 0.053754161 -214.9584 0 516100 -214.9584 -214.9584 0.04557685 0.077380244 0.062223132 -0.0028728261 -214.9584 0 516200 -214.9584 -214.9584 0.0031067993 0.025485441 0.066067464 -0.082232507 -214.9584 0 516300 -214.9584 -214.9584 0.00061413478 0.010194595 -0.0077435264 -0.00060866393 -214.9584 0 516400 -214.9584 -214.9584 0.00037663671 0.00067125811 0.00042620325 3.2448764e-05 -214.9584 0 516500 -214.9584 -214.9584 1.5500114e-05 0.00012862396 -0.0001325021 5.0378488e-05 -214.9584 0 516600 -214.9584 -214.9584 -3.5655169e-09 -1.5241777e-08 1.9803362e-08 -1.5258136e-08 -214.9584 0 516665 -214.9584 -214.9584 -3.4107792e-08 4.1476691e-07 -4.5928466e-07 -5.7805628e-08 -214.9584 0 Loop time of 46.1023 on 1 procs for 1126 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.956742479 -214.958403176 -214.958403176 Force two-norm initial, final = 0.52379 1.94935e-09 Force max component initial, final = 0.448179 1.43012e-09 Final line search alpha, max atom move = 1 1.43012e-09 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.345 | 42.345 | 42.345 | 0.0 | 91.85 Neigh | 0.68642 | 0.68642 | 0.68642 | 0.0 | 1.49 Comm | 0.85666 | 0.85666 | 0.85666 | 0.0 | 1.86 Output | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.00 Modify | 0.0029988 | 0.0029988 | 0.0029988 | 0.0 | 0.01 Other | | 2.21 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516665 -214.89969 -214.89969 25.847135 -80.700414 14.301352 143.94047 -214.89969 0 516700 -214.90119 -214.90119 -1.1558595 -1.0235351 -0.59920974 -1.8448335 -214.90119 0 516800 -214.90129 -214.90129 -0.45794675 -2.0322852 0.54127552 0.11716941 -214.90129 0 516900 -214.9013 -214.9013 -0.016195471 -0.020261663 0.022994163 -0.051318914 -214.9013 0 517000 -214.9013 -214.9013 0.032737969 0.036402659 0.061147291 0.00066395622 -214.9013 0 517100 -214.9013 -214.9013 -1.6072232e-06 1.2548004e-05 -8.1746277e-06 -9.1950463e-06 -214.9013 0 517200 -214.9013 -214.9013 3.6342297e-08 -4.3645869e-07 -4.600184e-07 1.005504e-06 -214.9013 0 517264 -214.9013 -214.9013 1.2675701e-09 9.4169023e-09 8.1081432e-09 -1.3722335e-08 -214.9013 0 Loop time of 25.0484 on 1 procs for 599 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.899687976 -214.901297472 -214.901297472 Force two-norm initial, final = 0.524335 7.01483e-11 Force max component initial, final = 0.448259 4.27264e-11 Final line search alpha, max atom move = 1 4.27264e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.711 | 22.711 | 22.711 | 0.0 | 90.67 Neigh | 0.89685 | 0.89685 | 0.89685 | 0.0 | 3.58 Comm | 0.36738 | 0.36738 | 0.36738 | 0.0 | 1.47 Output | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.00 Modify | 0.0015712 | 0.0015712 | 0.0015712 | 0.0 | 0.01 Other | | 1.071 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74778 ave 74778 max 74778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74778 Ave neighs/atom = 644.638 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517264 -214.84696 -214.84696 23.960579 -75.956602 13.797744 134.0406 -214.84696 0 517300 -214.84824 -214.84824 -2.6100457 -3.939219 -2.2169037 -1.6740144 -214.84824 0 517400 -214.8483 -214.8483 -2.6043915 -0.89722946 -3.731442 -3.1845031 -214.8483 0 517500 -214.84831 -214.84831 0.85050198 0.53433704 0.87711757 1.1400513 -214.84831 0 517600 -214.84832 -214.84832 0.20014741 -0.34134632 0.48876863 0.45301993 -214.84832 0 517700 -214.84833 -214.84833 0.069536764 -0.16560409 -0.051151812 0.42536619 -214.84833 0 517800 -214.84833 -214.84833 -0.003553137 -0.0036771213 -0.0088462763 0.0018639867 -214.84833 0 517821 -214.84833 -214.84833 4.9542221e-05 0.00070241147 0.0005846485 -0.0011384333 -214.84833 0 Loop time of 23.7375 on 1 procs for 557 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.84695605 -214.848329765 -214.848329765 Force two-norm initial, final = 0.489652 8.70773e-06 Force max component initial, final = 0.417505 3.5454e-06 Final line search alpha, max atom move = 1 3.5454e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.102 | 21.102 | 21.102 | 0.0 | 88.90 Neigh | 1.2261 | 1.2261 | 1.2261 | 0.0 | 5.17 Comm | 0.38775 | 0.38775 | 0.38775 | 0.0 | 1.63 Output | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.00 Modify | 0.001549 | 0.001549 | 0.001549 | 0.0 | 0.01 Other | | 1.019 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 106 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517821 -214.80111 -214.80111 21.151051 -66.993692 12.412268 118.03458 -214.80111 0 517900 -214.80214 -214.80214 0.27525268 1.0774953 -0.13639696 -0.11534027 -214.80214 0 518000 -214.80216 -214.80216 -0.026354339 -0.087921754 0.130576 -0.12171726 -214.80216 0 518100 -214.80216 -214.80216 0.055474011 0.14635126 -0.039284023 0.05935479 -214.80216 0 518200 -214.80216 -214.80216 0.0002915354 -0.0021940909 0.003774325 -0.00070562795 -214.80216 0 518300 -214.80216 -214.80216 -8.8904347e-05 6.4491287e-05 -9.8834051e-05 -0.00023237028 -214.80216 0 518400 -214.80216 -214.80216 7.0042999e-06 -7.8402195e-06 -4.3094328e-08 2.8896214e-05 -214.80216 0 518500 -214.80216 -214.80216 -4.5581741e-07 -3.3169618e-06 4.2390722e-06 -2.2895627e-06 -214.80216 0 518576 -214.80216 -214.80216 -2.0701079e-07 -1.544977e-07 -2.452527e-07 -2.2128196e-07 -214.80216 0 Loop time of 31.2064 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.801114294 -214.802157161 -214.802157161 Force two-norm initial, final = 0.431354 1.14307e-09 Force max component initial, final = 0.367714 7.6408e-10 Final line search alpha, max atom move = 1 7.6408e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.332 | 28.332 | 28.332 | 0.0 | 90.79 Neigh | 0.80624 | 0.80624 | 0.80624 | 0.0 | 2.58 Comm | 0.84401 | 0.84401 | 0.84401 | 0.0 | 2.70 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.00 Modify | 0.0020227 | 0.0020227 | 0.0020227 | 0.0 | 0.01 Other | | 1.222 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518576 -214.76412 -214.76412 16.669848 -54.841144 9.7491177 95.101569 -214.76412 0 518600 -214.76473 -214.76473 0.47036017 -3.1041357 6.773501 -2.2582848 -214.76473 0 518700 -214.76479 -214.76479 0.089363738 0.13476354 -0.015285829 0.1486135 -214.76479 0 518800 -214.76479 -214.76479 0.0014797732 0.01372363 -0.0060911786 -0.0031931319 -214.76479 0 518900 -214.76479 -214.76479 -0.025945105 -0.038746933 0.018804809 -0.057893192 -214.76479 0 519000 -214.76479 -214.76479 6.2428649e-05 -0.00079222958 0.00059613597 0.00038337957 -214.76479 0 519079 -214.76479 -214.76479 -2.218689e-07 -8.0793217e-06 6.9658161e-06 4.4789889e-07 -214.76479 0 Loop time of 20.9956 on 1 procs for 503 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.764116044 -214.764793932 -214.764793932 Force two-norm initial, final = 0.348875 3.5487e-08 Force max component initial, final = 0.296317 2.51812e-08 Final line search alpha, max atom move = 1 2.51812e-08 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.131 | 19.131 | 19.131 | 0.0 | 91.12 Neigh | 0.63259 | 0.63259 | 0.63259 | 0.0 | 3.01 Comm | 0.27216 | 0.27216 | 0.27216 | 0.0 | 1.30 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.001421 | 0.001421 | 0.001421 | 0.0 | 0.01 Other | | 0.9579 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 57 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519079 -214.73732 -214.73732 12.27244 -39.833791 7.3214816 69.329631 -214.73732 0 519100 -214.73764 -214.73764 2.1491861 4.3411234 1.6407572 0.46567772 -214.73764 0 519200 -214.73768 -214.73768 0.48277213 0.4500395 -0.78482164 1.7830985 -214.73768 0 519300 -214.73768 -214.73768 0.10351223 -0.1711417 -0.13015004 0.61182842 -214.73768 0 519400 -214.73768 -214.73768 0.027933035 0.17002417 -0.10899015 0.022765077 -214.73768 0 519500 -214.73768 -214.73768 0.0020582047 0.0026373589 0.002241221 0.0012960342 -214.73768 0 519600 -214.73768 -214.73768 0.00050260964 0.00099178329 0.00017709385 0.00033895178 -214.73768 0 519700 -214.73768 -214.73768 5.3834336e-07 1.7998292e-07 4.0757491e-08 1.3942897e-06 -214.73768 0 519800 -214.73768 -214.73768 4.606391e-09 2.7958614e-08 -6.4067505e-08 4.9928065e-08 -214.73768 0 519900 -214.73768 -214.73768 -4.2174005e-09 2.2696899e-08 -2.7637754e-08 -7.7113468e-09 -214.73768 0 520000 -214.73768 -214.73768 1.0220624e-09 1.0258412e-09 1.3464454e-09 6.939007e-10 -214.73768 0 520025 -214.73768 -214.73768 -3.9756596e-10 -6.3221619e-11 -4.1505668e-10 -7.1441959e-10 -214.73768 0 Loop time of 38.6601 on 1 procs for 946 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.737321421 -214.737679979 -214.737679979 Force two-norm initial, final = 0.25417 7.00963e-12 Force max component initial, final = 0.216044 2.2261e-12 Final line search alpha, max atom move = 1 2.2261e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.878 | 35.878 | 35.878 | 0.0 | 92.80 Neigh | 0.56444 | 0.56444 | 0.56444 | 0.0 | 1.46 Comm | 0.67989 | 0.67989 | 0.67989 | 0.0 | 1.76 Output | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.00 Modify | 0.0025804 | 0.0025804 | 0.0025804 | 0.0 | 0.01 Other | | 1.535 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74842 ave 74842 max 74842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74842 Ave neighs/atom = 645.19 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 : 520025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520025 -214.72164 -214.72164 6.9196621 -23.787619 4.2278477 40.318757 -214.72164 0 520100 -214.72177 -214.72177 0.19121842 0.1844959 0.18828231 0.20087704 -214.72177 0 520200 -214.72177 -214.72177 -0.2919413 -0.1943996 -0.30581953 -0.37560477 -214.72177 0 520300 -214.72177 -214.72177 -0.002499548 -0.0041086771 -0.002971283 -0.00041868383 -214.72177 0 520335 -214.72177 -214.72177 0.00040524187 0.001067386 -0.00074116612 0.00088950576 -214.72177 0 Loop time of 13.0317 on 1 procs for 310 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.721642172 -214.721767951 -214.721767951 Force two-norm initial, final = 0.148857 1.24413e-05 Force max component initial, final = 0.125652 3.32691e-06 Final line search alpha, max atom move = 1 3.32691e-06 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.852 | 11.852 | 11.852 | 0.0 | 90.95 Neigh | 0.40701 | 0.40701 | 0.40701 | 0.0 | 3.12 Comm | 0.30076 | 0.30076 | 0.30076 | 0.0 | 2.31 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.01 Other | | 0.4705 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75030 ave 75030 max 75030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75030 Ave neighs/atom = 646.81 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 : 520335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520335 -214.71758 -214.71758 1.5664705 -6.5773307 0.86306565 10.413676 -214.71758 0 520400 -214.7176 -214.7176 -0.10333114 -0.048467133 -0.4062248 0.14469851 -214.7176 0 520500 -214.7176 -214.7176 -0.2859854 -0.1502529 -0.052338845 -0.65536445 -214.7176 0 520600 -214.7176 -214.7176 -0.13429549 -0.073404294 -0.17636124 -0.15312094 -214.7176 0 520700 -214.7176 -214.7176 -0.031032523 -0.030543869 -0.031318336 -0.031235366 -214.7176 0 520800 -214.7176 -214.7176 0.00011527097 0.0057188884 -0.0022645715 -0.003108504 -214.7176 0 520900 -214.7176 -214.7176 -0.00010041409 -0.00041280453 0.00010477026 6.7920146e-06 -214.7176 0 521000 -214.7176 -214.7176 2.4452796e-05 4.4357044e-05 5.8265306e-06 2.3174814e-05 -214.7176 0 521100 -214.7176 -214.7176 -3.6674312e-08 -4.1974156e-08 -5.3393982e-08 -1.4654798e-08 -214.7176 0 521151 -214.7176 -214.7176 2.0090798e-10 1.8257746e-09 5.0812557e-09 -6.3043064e-09 -214.7176 0 Loop time of 33.0308 on 1 procs for 816 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.717583783 -214.717597279 -214.717597279 Force two-norm initial, final = 0.0394488 2.76995e-11 Force max component initial, final = 0.0324557 1.9648e-11 Final line search alpha, max atom move = 1 1.9648e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.982 | 30.982 | 30.982 | 0.0 | 93.80 Neigh | 0.089341 | 0.089341 | 0.089341 | 0.0 | 0.27 Comm | 0.46344 | 0.46344 | 0.46344 | 0.0 | 1.40 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.00 Modify | 0.0022144 | 0.0022144 | 0.0022144 | 0.0 | 0.01 Other | | 1.494 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75050 ave 75050 max 75050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75050 Ave neighs/atom = 646.983 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521151 -214.72525 -214.72525 -3.1667362 11.436719 -2.0636893 -18.873238 -214.72525 0 521200 -214.72528 -214.72528 -0.34382042 -1.0734375 -0.35311292 0.3950892 -214.72528 0 521300 -214.72528 -214.72528 -0.10189205 -0.08288136 -0.11237154 -0.11042325 -214.72528 0 521399 -214.72528 -214.72528 -0.014376885 -0.022597198 -0.014210177 -0.0063232784 -214.72528 0 Loop time of 10.2028 on 1 procs for 248 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.72524973 -214.72528244 -214.72528244 Force two-norm initial, final = 0.0703861 8.57269e-05 Force max component initial, final = 0.0588218 7.04239e-05 Final line search alpha, max atom move = 1 7.04239e-05 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3823 | 9.3823 | 9.3823 | 0.0 | 91.96 Neigh | 0.17125 | 0.17125 | 0.17125 | 0.0 | 1.68 Comm | 0.16454 | 0.16454 | 0.16454 | 0.0 | 1.61 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.01 Other | | 0.4839 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75006 ave 75006 max 75006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75006 Ave neighs/atom = 646.603 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 : 521399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521399 -214.74442 -214.74442 -8.5807505 27.83545 -4.8998299 -48.677872 -214.74442 0 521400 -214.74444 -214.74444 5.7359465 9.46013 0.83658938 6.9111203 -214.74444 0 521500 -214.7446 -214.7446 0.21140805 0.064646025 1.1106364 -0.54105827 -214.7446 0 521600 -214.7446 -214.7446 -0.062520598 0.15350711 -0.92840384 0.58733494 -214.7446 0 521700 -214.7446 -214.7446 -0.53758439 -1.0103655 -0.16915213 -0.43323549 -214.7446 0 521800 -214.7446 -214.7446 0.14184667 0.11676545 0.16817446 0.1406001 -214.7446 0 521900 -214.7446 -214.7446 0.023759754 0.051785472 0.066738002 -0.047244213 -214.7446 0 522000 -214.7446 -214.7446 0.032460914 0.010232889 0.013679343 0.073470509 -214.7446 0 522100 -214.7446 -214.7446 0.013190623 0.0044891267 0.0080596209 0.027023123 -214.7446 0 522200 -214.7446 -214.7446 -2.0145634e-05 0.00056208248 -0.00053338761 -8.9131765e-05 -214.7446 0 522247 -214.7446 -214.7446 2.7991513e-05 7.8897962e-05 3.3786135e-07 4.7387167e-06 -214.7446 0 Loop time of 34.7068 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.744423094 -214.744604503 -214.744604503 Force two-norm initial, final = 0.178219 2.46841e-07 Force max component initial, final = 0.15171 2.45855e-07 Final line search alpha, max atom move = 1 2.45855e-07 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.008 | 32.008 | 32.008 | 0.0 | 92.22 Neigh | 0.51825 | 0.51825 | 0.51825 | 0.0 | 1.49 Comm | 0.58554 | 0.58554 | 0.58554 | 0.0 | 1.69 Output | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.00 Modify | 0.059537 | 0.059537 | 0.059537 | 0.0 | 0.17 Other | | 1.535 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 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 : 522247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522247 -214.77447 -214.77447 -12.978114 43.516567 -7.3713034 -75.079607 -214.77447 0 522300 -214.77488 -214.77488 0.2679366 0.74305116 -1.041997 1.1027556 -214.77488 0 522400 -214.7749 -214.7749 0.46934729 -0.026243077 0.81028863 0.62399634 -214.7749 0 522500 -214.7749 -214.7749 0.10927812 0.26765077 0.22471527 -0.16453168 -214.7749 0 522600 -214.77491 -214.77491 -0.028982962 0.052365779 0.29960881 -0.43892348 -214.77491 0 522700 -214.77491 -214.77491 -0.051610899 -0.085461914 -0.030906372 -0.03846441 -214.77491 0 522800 -214.77491 -214.77491 -0.0031218846 -0.0033230287 -0.0056205635 -0.00042206157 -214.77491 0 522900 -214.77491 -214.77491 0.0012204438 0.0006878031 -0.00049395892 0.0034674873 -214.77491 0 522967 -214.77491 -214.77491 -0.0013936702 -0.0015624811 -0.0017756404 -0.00084288891 -214.77491 0 Loop time of 29.7663 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.774469727 -214.774905299 -214.774905299 Force two-norm initial, final = 0.275707 8.15088e-06 Force max component initial, final = 0.233977 5.53337e-06 Final line search alpha, max atom move = 1 5.53337e-06 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.518 | 27.518 | 27.518 | 0.0 | 92.45 Neigh | 0.64405 | 0.64405 | 0.64405 | 0.0 | 2.16 Comm | 0.40584 | 0.40584 | 0.40584 | 0.0 | 1.36 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.0019596 | 0.0019596 | 0.0019596 | 0.0 | 0.01 Other | | 1.196 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 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 : 522967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522967 -214.81432 -214.81432 -17.292757 56.568337 -9.8731445 -98.573463 -214.81432 0 523000 -214.81503 -214.81503 -1.5625943 0.054354026 -2.0791999 -2.662937 -214.81503 0 523100 -214.81507 -214.81507 -0.99306836 -0.65758252 -4.0594004 1.7377779 -214.81507 0 523200 -214.81508 -214.81508 -0.73616547 -0.88957914 0.14934654 -1.4682638 -214.81508 0 523300 -214.81508 -214.81508 0.63776643 0.68441347 0.34111224 0.88777359 -214.81508 0 523400 -214.81508 -214.81508 -0.036932393 -0.053661266 -0.016797217 -0.040338697 -214.81508 0 523500 -214.81508 -214.81508 -0.0026716841 0.0040870326 -0.0088346916 -0.0032673932 -214.81508 0 523578 -214.81508 -214.81508 -0.0026921578 0.003706075 -0.0047270088 -0.0070555396 -214.81508 0 Loop time of 25.6836 on 1 procs for 611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.814322338 -214.815083601 -214.815083601 Force two-norm initial, final = 0.361155 2.94105e-05 Force max component initial, final = 0.307162 2.1988e-05 Final line search alpha, max atom move = 1 2.1988e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.274 | 23.274 | 23.274 | 0.0 | 90.62 Neigh | 0.89706 | 0.89706 | 0.89706 | 0.0 | 3.49 Comm | 0.40132 | 0.40132 | 0.40132 | 0.0 | 1.56 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.0017059 | 0.0017059 | 0.0017059 | 0.0 | 0.01 Other | | 1.109 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523578 -214.86244 -214.86244 -21.229358 66.903524 -11.886275 -118.70532 -214.86244 0 523600 -214.86338 -214.86338 -0.96791023 6.4323925 -3.3543334 -5.9817897 -214.86338 0 523700 -214.86354 -214.86354 -0.24071903 -0.76030929 -0.60949773 0.64764993 -214.86354 0 523800 -214.86355 -214.86355 -0.29975656 0.14178405 0.70036816 -1.7414219 -214.86355 0 523900 -214.86355 -214.86355 0.63481345 0.53984995 1.3335393 0.031051121 -214.86355 0 524000 -214.86355 -214.86355 -0.11789593 -0.039705629 -0.18979275 -0.12418942 -214.86355 0 524100 -214.86355 -214.86355 0.0023950883 0.006923381 0.0002497688 1.2115099e-05 -214.86355 0 524200 -214.86355 -214.86355 -0.00012580373 -0.00017834805 -8.9436216e-05 -0.00010962692 -214.86355 0 524300 -214.86355 -214.86355 -9.2198805e-05 -8.7326897e-05 -9.6112298e-05 -9.315722e-05 -214.86355 0 524400 -214.86355 -214.86355 -3.7776666e-08 -6.7400269e-08 -2.3833976e-08 -2.2095753e-08 -214.86355 0 524403 -214.86355 -214.86355 9.7174251e-09 -6.122535e-09 4.5970289e-08 -1.0695479e-08 -214.86355 0 Loop time of 34.4597 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.862438868 -214.863550255 -214.863550255 Force two-norm initial, final = 0.432938 1.53974e-10 Force max component initial, final = 0.369845 1.43219e-10 Final line search alpha, max atom move = 1 1.43219e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.193 | 31.193 | 31.193 | 0.0 | 90.52 Neigh | 1.0121 | 1.0121 | 1.0121 | 0.0 | 2.94 Comm | 0.60158 | 0.60158 | 0.60158 | 0.0 | 1.75 Output | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.00 Modify | 0.0022583 | 0.0022583 | 0.0022583 | 0.0 | 0.01 Other | | 1.651 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524403 -214.91669 -214.91669 -23.724777 73.839252 -13.51802 -131.49556 -214.91669 0 524500 -214.91804 -214.91804 4.8930102 7.5759035 -0.18308698 7.2862141 -214.91804 0 524600 -214.91809 -214.91809 -0.98872708 -1.119197 -1.7911663 -0.055817885 -214.91809 0 524700 -214.91809 -214.91809 0.44478711 0.31277764 0.35967277 0.66191093 -214.91809 0 524800 -214.9181 -214.9181 -0.030930082 -0.016783577 -0.078752929 0.0027462615 -214.9181 0 524900 -214.9181 -214.9181 -0.041418916 -0.029486698 -0.048553201 -0.046216849 -214.9181 0 525000 -214.9181 -214.9181 -0.0092870045 -0.018084396 -0.0039014868 -0.005875131 -214.9181 0 525071 -214.9181 -214.9181 0.0070394254 0.0076926305 -0.0048177805 0.018243426 -214.9181 0 Loop time of 29.3791 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.916689871 -214.918095566 -214.918095566 Force two-norm initial, final = 0.479346 7.2128e-05 Force max component initial, final = 0.409628 5.68401e-05 Final line search alpha, max atom move = 1 5.68401e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.264 | 25.264 | 25.264 | 0.0 | 85.99 Neigh | 2.0914 | 2.0914 | 2.0914 | 0.0 | 7.12 Comm | 0.90753 | 0.90753 | 0.90753 | 0.0 | 3.09 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.0018477 | 0.0018477 | 0.0018477 | 0.0 | 0.01 Other | | 1.114 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 180 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525071 -214.97428 -214.97428 -25.058865 76.903079 -13.809929 -138.26975 -214.97428 0 525100 -214.97573 -214.97573 -4.0244764 15.579703 -19.137158 -8.5159741 -214.97573 0 525200 -214.97586 -214.97586 0.75017959 0.63658126 -0.31241583 1.9263733 -214.97586 0 525300 -214.97587 -214.97587 -0.19167652 -0.13033313 -0.67842469 0.23372824 -214.97587 0 525400 -214.97587 -214.97587 -0.092578051 -0.28496329 -0.20796861 0.21519774 -214.97587 0 525500 -214.97587 -214.97587 0.0083196058 0.060785148 0.0074196961 -0.043246026 -214.97587 0 525600 -214.97587 -214.97587 -0.0065292614 0.018037659 -0.025588987 -0.012036456 -214.97587 0 525700 -214.97587 -214.97587 -7.4272506e-05 0.00011770646 0.00028612618 -0.00062665017 -214.97587 0 525800 -214.97587 -214.97587 2.4506801e-06 3.2312816e-06 1.718797e-06 2.4019618e-06 -214.97587 0 525900 -214.97587 -214.97587 -2.9107483e-08 -3.1357567e-08 -2.6794093e-08 -2.917079e-08 -214.97587 0 526000 -214.97587 -214.97587 -1.3944472e-08 -1.0955921e-08 -1.8197498e-08 -1.2679996e-08 -214.97587 0 526055 -214.97587 -214.97587 2.206696e-09 4.2652165e-09 8.2718808e-10 1.5276835e-09 -214.97587 0 Loop time of 40.7475 on 1 procs for 984 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.974283858 -214.97586925 -214.97586925 Force two-norm initial, final = 0.502786 1.45593e-11 Force max component initial, final = 0.430653 1.32778e-11 Final line search alpha, max atom move = 1 1.32778e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.267 | 37.267 | 37.267 | 0.0 | 91.46 Neigh | 0.87659 | 0.87659 | 0.87659 | 0.0 | 2.15 Comm | 0.82505 | 0.82505 | 0.82505 | 0.0 | 2.02 Output | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.00 Modify | 0.039524 | 0.039524 | 0.039524 | 0.0 | 0.10 Other | | 1.738 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526055 -215.03178 -215.03178 -24.209691 75.274775 -12.570794 -135.33305 -215.03178 0 526100 -215.03327 -215.03327 1.6755995 0.88720638 2.4750028 1.6645892 -215.03327 0 526200 -215.03334 -215.03334 -0.20472081 0.082269911 -0.13543112 -0.56100123 -215.03334 0 526300 -215.03335 -215.03335 -0.042416508 -0.14451288 -0.054107374 0.071370728 -215.03335 0 526400 -215.03335 -215.03335 0.20132629 0.085351228 0.057219468 0.46140817 -215.03335 0 526500 -215.03335 -215.03335 0.081761213 0.11904152 0.0641411 0.062101023 -215.03335 0 526600 -215.03335 -215.03335 0.10650361 0.068993181 0.13945881 0.11105883 -215.03335 0 526700 -215.03335 -215.03335 0.0053374914 0.014135302 -0.0005243197 0.0024014921 -215.03335 0 526800 -215.03335 -215.03335 0.015647521 0.014019016 0.01477336 0.018150187 -215.03335 0 526900 -215.03335 -215.03335 1.7032863e-05 3.9942717e-05 3.5206793e-06 7.6351919e-06 -215.03335 0 527000 -215.03335 -215.03335 8.480861e-07 7.2263231e-07 9.2166775e-07 8.9995823e-07 -215.03335 0 527008 -215.03335 -215.03335 5.9404613e-09 -1.321292e-08 -1.1161314e-08 4.2195618e-08 -215.03335 0 Loop time of 39.2372 on 1 procs for 953 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.03177682 -215.033346358 -215.033346358 Force two-norm initial, final = 0.491992 7.25398e-10 Force max component initial, final = 0.421428 1.47499e-10 Final line search alpha, max atom move = 1 1.47499e-10 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.211 | 36.211 | 36.211 | 0.0 | 92.29 Neigh | 0.6748 | 0.6748 | 0.6748 | 0.0 | 1.72 Comm | 0.71736 | 0.71736 | 0.71736 | 0.0 | 1.83 Output | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.00 Modify | 0.018852 | 0.018852 | 0.018852 | 0.0 | 0.05 Other | | 1.614 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 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 : 527008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527008 -215.08514 -215.08514 -22.357207 67.722021 -10.451175 -124.34247 -215.08514 0 527100 -215.08649 -215.08649 -0.35311337 -0.90610433 -0.51340367 0.36016789 -215.08649 0 527200 -215.0865 -215.0865 0.047454728 0.055194195 -0.024459592 0.11162958 -215.0865 0 527300 -215.0865 -215.0865 0.014809122 0.021591114 -0.010501192 0.033337443 -215.0865 0 527400 -215.0865 -215.0865 -0.0021072912 0.0060889721 -0.0025227813 -0.0098880645 -215.0865 0 527500 -215.0865 -215.0865 -0.0055143354 0.0014692468 -0.012203332 -0.0058089209 -215.0865 0 527600 -215.0865 -215.0865 -0.00022750475 -0.00032611725 -7.2850101e-05 -0.0002835469 -215.0865 0 527700 -215.0865 -215.0865 -4.4497245e-06 0.00014322426 -3.511466e-05 -0.00012145877 -215.0865 0 527800 -215.0865 -215.0865 -4.6841652e-08 -1.0272406e-07 -1.8109421e-07 1.4329331e-07 -215.0865 0 527900 -215.0865 -215.0865 -1.3092474e-08 3.3819409e-08 -4.4086634e-08 -2.9010196e-08 -215.0865 0 527991 -215.0865 -215.0865 6.1593163e-10 1.464016e-09 -5.3104744e-10 9.148263e-10 -215.0865 0 Loop time of 40.5009 on 1 procs for 983 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.085141769 -215.086495758 -215.086495758 Force two-norm initial, final = 0.449671 5.96931e-12 Force max component initial, final = 0.387136 4.55606e-12 Final line search alpha, max atom move = 1 4.55606e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.925 | 37.925 | 37.925 | 0.0 | 93.64 Neigh | 0.55014 | 0.55014 | 0.55014 | 0.0 | 1.36 Comm | 0.61911 | 0.61911 | 0.61911 | 0.0 | 1.53 Output | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.00 Modify | 0.0026486 | 0.0026486 | 0.0026486 | 0.0 | 0.01 Other | | 1.403 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 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 : 527991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527991 -215.1301 -215.1301 -18.412017 54.914987 -6.9326008 -103.21844 -215.1301 0 528000 -215.13075 -215.13075 39.092116 71.876519 12.197866 33.201962 -215.13075 0 528100 -215.13105 -215.13105 1.4438162 3.2898119 0.68651039 0.35512634 -215.13105 0 528200 -215.13106 -215.13106 -0.33683031 -0.19291933 -0.52585566 -0.29171593 -215.13106 0 528300 -215.13106 -215.13106 0.038188283 -0.23917795 0.65359137 -0.29984858 -215.13106 0 528400 -215.13106 -215.13106 0.083681685 -0.090603434 0.086604044 0.25504445 -215.13106 0 528500 -215.13106 -215.13106 0.0055502434 0.0053631618 0.010636941 0.00065062788 -215.13106 0 528600 -215.13106 -215.13106 0.0025760095 0.0042845436 0.0038479691 -0.00040448436 -215.13106 0 528700 -215.13106 -215.13106 3.9461151e-08 2.2765702e-06 -5.0414223e-06 2.8832355e-06 -215.13106 0 528800 -215.13106 -215.13106 -1.2033519e-07 -2.5689196e-08 -1.6297087e-07 -1.7234551e-07 -215.13106 0 528849 -215.13106 -215.13106 1.3004154e-07 7.4678174e-07 -4.8169195e-07 1.2503484e-07 -215.13106 0 Loop time of 35.5069 on 1 procs for 858 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.130099628 -215.131058035 -215.131058035 Force two-norm initial, final = 0.371143 2.82453e-09 Force max component initial, final = 0.321316 2.32382e-09 Final line search alpha, max atom move = 1 2.32382e-09 Iterations, force evaluations = 858 1715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.914 | 32.914 | 32.914 | 0.0 | 92.70 Neigh | 0.671 | 0.671 | 0.671 | 0.0 | 1.89 Comm | 0.60184 | 0.60184 | 0.60184 | 0.0 | 1.69 Output | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.00 Modify | 0.0023558 | 0.0023558 | 0.0023558 | 0.0 | 0.01 Other | | 1.317 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 61 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 : 528849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528849 -215.16256 -215.16256 -13.238548 37.099391 -2.3929017 -74.422133 -215.16256 0 528900 -215.16302 -215.16302 -4.4120955 -4.8674801 -3.7243166 -4.6444897 -215.16302 0 529000 -215.16306 -215.16306 -0.27664641 -0.56916407 -0.22821287 -0.032562277 -215.16306 0 529100 -215.16306 -215.16306 0.24696397 -0.21062021 0.48772226 0.46378986 -215.16306 0 529200 -215.16307 -215.16307 0.03595964 -0.10332764 0.19301561 0.018190947 -215.16307 0 529300 -215.16307 -215.16307 -0.095604467 -0.059292869 -0.21244723 -0.015073305 -215.16307 0 529400 -215.16307 -215.16307 0.032460483 -0.0086692165 0.050478544 0.055572123 -215.16307 0 529500 -215.16307 -215.16307 -0.078369667 -0.030620696 -0.077440759 -0.12704755 -215.16307 0 529600 -215.16307 -215.16307 0.013524968 0.008860279 0.020560704 0.01115392 -215.16307 0 529700 -215.16307 -215.16307 0.00019179013 0.00026588407 -0.00018259277 0.00049207908 -215.16307 0 529800 -215.16307 -215.16307 -2.5383368e-08 -2.1605722e-08 -6.6981182e-08 1.2436801e-08 -215.16307 0 529827 -215.16307 -215.16307 -4.9936889e-08 -7.7762641e-08 6.1642363e-09 -7.8212262e-08 -215.16307 0 Loop time of 40.4754 on 1 procs for 978 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.162561695 -215.163065339 -215.163065339 Force two-norm initial, final = 0.263772 3.63476e-10 Force max component initial, final = 0.231645 2.43473e-10 Final line search alpha, max atom move = 1 2.43473e-10 Iterations, force evaluations = 978 1955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.237 | 37.237 | 37.237 | 0.0 | 92.00 Neigh | 0.86668 | 0.86668 | 0.86668 | 0.0 | 2.14 Comm | 0.63775 | 0.63775 | 0.63775 | 0.0 | 1.58 Output | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.00 Modify | 0.04351 | 0.04351 | 0.04351 | 0.0 | 0.11 Other | | 1.69 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529827 -215.17933 -215.17933 -6.8324958 14.903934 2.9127847 -38.314207 -215.17933 0 529900 -215.17946 -215.17946 -1.4114013 -2.394182 -0.73805317 -1.1019688 -215.17946 0 530000 -215.17947 -215.17947 -0.64936403 -0.58686037 -0.8483384 -0.51289331 -215.17947 0 530100 -215.17947 -215.17947 -0.62412072 -0.73422323 -0.59036006 -0.54777887 -215.17947 0 530200 -215.17947 -215.17947 0.034613578 -0.50795411 -0.22492156 0.8367164 -215.17947 0 530300 -215.17947 -215.17947 4.0277834e-05 -0.0030248787 0.0035540747 -0.00040836247 -215.17947 0 530400 -215.17947 -215.17947 5.301117e-06 -6.9398732e-06 -3.9905296e-05 6.274852e-05 -215.17947 0 530500 -215.17947 -215.17947 5.9781158e-08 -2.5082029e-07 -4.0138615e-06 4.4440253e-06 -215.17947 0 530600 -215.17947 -215.17947 2.3710168e-08 -5.8009604e-08 3.1241326e-08 9.7898781e-08 -215.17947 0 530631 -215.17947 -215.17947 1.0961465e-10 5.6868595e-09 -1.3997938e-08 8.6399226e-09 -215.17947 0 Loop time of 32.7521 on 1 procs for 804 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.179330604 -215.179470886 -215.179470886 Force two-norm initial, final = 0.13102 6.34363e-11 Force max component initial, final = 0.119246 4.35644e-11 Final line search alpha, max atom move = 1 4.35644e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.634 | 30.634 | 30.634 | 0.0 | 93.53 Neigh | 0.23196 | 0.23196 | 0.23196 | 0.0 | 0.71 Comm | 0.52122 | 0.52122 | 0.52122 | 0.0 | 1.59 Output | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.00 Modify | 0.022632 | 0.022632 | 0.022632 | 0.0 | 0.07 Other | | 1.342 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 530631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530631 -215.17879 -215.17879 0.20039191 -9.6399044 8.6734281 1.567652 -215.17879 0 530700 -215.1788 -215.1788 -0.32028958 -0.61022191 -0.060334247 -0.29031257 -215.1788 0 530800 -215.1788 -215.1788 -0.039684723 -0.049273102 -0.038480576 -0.031300492 -215.1788 0 530900 -215.1788 -215.1788 0.020977451 0.046770274 0.0032134844 0.012948595 -215.1788 0 531000 -215.1788 -215.1788 -0.033233983 -0.07133028 0.116733 -0.14510467 -215.1788 0 531100 -215.1788 -215.1788 -0.00034263229 -0.00043997099 -7.99063e-05 -0.00050801959 -215.1788 0 531200 -215.1788 -215.1788 -9.3739349e-05 -2.1196683e-05 -0.00022640651 -3.3614854e-05 -215.1788 0 531300 -215.1788 -215.1788 -8.004941e-07 -7.7370162e-07 -1.1214498e-06 -5.0633086e-07 -215.1788 0 531400 -215.1788 -215.1788 1.0467731e-07 1.3332019e-07 2.3075299e-07 -5.0041256e-08 -215.1788 0 531500 -215.1788 -215.1788 7.8335029e-10 -2.1960531e-08 1.5137129e-08 9.1734524e-09 -215.1788 0 531596 -215.1788 -215.1788 -3.4243274e-10 1.3692579e-09 -1.4003992e-09 -9.9615698e-10 -215.1788 0 Loop time of 39.0669 on 1 procs for 965 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.178786423 -215.17879896 -215.17879896 Force two-norm initial, final = 0.0413839 7.646e-12 Force max component initial, final = 0.030001 4.35812e-12 Final line search alpha, max atom move = 1 4.35812e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.135 | 37.135 | 37.135 | 0.0 | 95.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63428 | 0.63428 | 0.63428 | 0.0 | 1.62 Output | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.00 Modify | 0.002598 | 0.002598 | 0.002598 | 0.0 | 0.01 Other | | 1.294 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531596 -215.16129 -215.16129 7.2232372 -33.434829 13.978981 41.12556 -215.16129 0 531600 -215.16138 -215.16138 6.2478198 11.008186 -31.764706 39.499979 -215.16138 0 531700 -215.16145 -215.16145 0.024129694 0.98153191 -0.11135231 -0.79779052 -215.16145 0 531800 -215.16145 -215.16145 0.18995316 0.25875594 -0.43626026 0.74736379 -215.16145 0 531900 -215.16146 -215.16146 -0.11792322 0.057319152 -0.20418786 -0.20690096 -215.16146 0 532000 -215.16146 -215.16146 0.020708788 0.038002328 0.026386972 -0.0022629367 -215.16146 0 532100 -215.16146 -215.16146 0.001624497 0.044907457 -0.022259639 -0.017774327 -215.16146 0 532200 -215.16146 -215.16146 -0.00057668989 0.001146118 0.0012163204 -0.004092508 -215.16146 0 532300 -215.16146 -215.16146 6.1647891e-05 -0.0073373896 0.0071006458 0.00042168744 -215.16146 0 532400 -215.16146 -215.16146 -0.00090067748 -0.00087976617 -0.00077739496 -0.0010448713 -215.16146 0 532500 -215.16146 -215.16146 9.716813e-08 -5.2057901e-09 -5.3165056e-08 3.4987524e-07 -215.16146 0 532600 -215.16146 -215.16146 -2.8034012e-08 -3.6817562e-08 -1.2279292e-08 -3.5005182e-08 -215.16146 0 532700 -215.16146 -215.16146 9.6966736e-10 -3.9502433e-08 5.2624097e-08 -1.0212662e-08 -215.16146 0 532800 -215.16146 -215.16146 -7.1449784e-10 -2.9257452e-10 -1.3791239e-09 -4.7179505e-10 -215.16146 0 532897 -215.16146 -215.16146 -6.2170849e-10 -6.5661399e-10 -8.9966716e-10 -3.0884432e-10 -215.16146 0 Loop time of 53.0821 on 1 procs for 1301 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.161289357 -215.161455396 -215.161455396 Force two-norm initial, final = 0.17298 3.70815e-12 Force max component initial, final = 0.12799 2.79982e-12 Final line search alpha, max atom move = 1 2.79982e-12 Iterations, force evaluations = 1301 2602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.291 | 49.291 | 49.291 | 0.0 | 92.86 Neigh | 0.46066 | 0.46066 | 0.46066 | 0.0 | 0.87 Comm | 1.0694 | 1.0694 | 1.0694 | 0.0 | 2.01 Output | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.00 Modify | 0.003551 | 0.003551 | 0.003551 | 0.0 | 0.01 Other | | 2.257 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 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 : 532897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532897 -215.12914 -215.12914 13.355618 -54.042351 18.552207 75.556997 -215.12914 0 532900 -215.12921 -215.12921 -9.2476318 1.2655593 -40.988849 11.980395 -215.12921 0 533000 -215.12966 -215.12966 0.032388765 0.38445737 -0.13511854 -0.15217254 -215.12966 0 533100 -215.12966 -215.12966 0.0028480709 -0.024946218 -0.026635204 0.060125634 -215.12966 0 533200 -215.12966 -215.12966 0.02198799 -0.013181362 -0.0043319543 0.083477286 -215.12966 0 533300 -215.12966 -215.12966 0.11963428 0.099173024 0.18434424 0.075385571 -215.12966 0 533400 -215.12966 -215.12966 0.015862998 0.026005996 0.0027186888 0.018864308 -215.12966 0 533500 -215.12966 -215.12966 1.2657939e-05 -9.3001513e-05 -0.00025505198 0.00038602731 -215.12966 0 533600 -215.12966 -215.12966 1.8246914e-05 -1.1585216e-05 8.5447361e-05 -1.9121403e-05 -215.12966 0 533603 -215.12966 -215.12966 1.7158737e-08 1.0867024e-06 -1.5582701e-07 -8.7939919e-07 -215.12966 0 Loop time of 29.1403 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 = -215.129141562 -215.129662792 -215.129662792 Force two-norm initial, final = 0.299299 1.90515e-07 Force max component initial, final = 0.235158 4.13645e-08 Final line search alpha, max atom move = 0.5 2.06823e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.805 | 26.805 | 26.805 | 0.0 | 91.99 Neigh | 0.57845 | 0.57845 | 0.57845 | 0.0 | 1.99 Comm | 0.39131 | 0.39131 | 0.39131 | 0.0 | 1.34 Output | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.00 Modify | 0.001946 | 0.001946 | 0.001946 | 0.0 | 0.01 Other | | 1.363 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533603 -215.08599 -215.08599 18.892518 -68.686367 22.069782 103.29414 -215.08599 0 533700 -215.0869 -215.0869 0.88486702 0.49909361 1.3699212 0.78558628 -215.0869 0 533800 -215.08692 -215.08692 0.20600689 0.199814 0.79887158 -0.38066492 -215.08692 0 533900 -215.08692 -215.08692 0.35558658 0.12315737 0.63197412 0.31162825 -215.08692 0 534000 -215.08692 -215.08692 0.016517342 -0.028135076 0.028483038 0.049204062 -215.08692 0 534100 -215.08692 -215.08692 0.0054243327 0.0084892579 0.0032712655 0.0045124748 -215.08692 0 534200 -215.08692 -215.08692 0.00042965093 0.00050061224 0.00029840443 0.00048993611 -215.08692 0 534300 -215.08692 -215.08692 1.4883439e-06 2.107292e-06 -2.229209e-06 4.5869486e-06 -215.08692 0 534400 -215.08692 -215.08692 9.2034016e-09 6.6239376e-09 1.2724235e-08 8.2620319e-09 -215.08692 0 534500 -215.08692 -215.08692 3.3997678e-08 2.9141264e-08 3.8830974e-08 3.4020795e-08 -215.08692 0 534600 -215.08692 -215.08692 6.4424118e-10 2.2792726e-09 3.7453305e-09 -4.0918795e-09 -215.08692 0 534611 -215.08692 -215.08692 9.8486235e-10 1.6074577e-09 4.6832326e-10 8.7880609e-10 -215.08692 0 Loop time of 42.0826 on 1 procs for 1008 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.085993148 -215.086922744 -215.086922744 Force two-norm initial, final = 0.39827 8.10284e-12 Force max component initial, final = 0.321513 5.0055e-12 Final line search alpha, max atom move = 1 5.0055e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.082 | 38.082 | 38.082 | 0.0 | 90.49 Neigh | 1.3086 | 1.3086 | 1.3086 | 0.0 | 3.11 Comm | 0.87857 | 0.87857 | 0.87857 | 0.0 | 2.09 Output | 0.021039 | 0.021039 | 0.021039 | 0.0 | 0.05 Modify | 0.023078 | 0.023078 | 0.023078 | 0.0 | 0.05 Other | | 1.769 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 Neighbor list builds = 114 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534611 -215.03617 -215.03617 21.5158 -79.551566 23.46858 120.63039 -215.03617 0 534700 -215.03739 -215.03739 -0.23388116 2.3203295 -1.5086768 -1.5132963 -215.03739 0 534800 -215.0374 -215.0374 -0.90852012 -1.1448045 -0.64560067 -0.9351552 -215.0374 0 534900 -215.0374 -215.0374 0.00059831325 0.0015020715 0.0079072736 -0.0076144053 -215.0374 0 535000 -215.0374 -215.0374 0.00014500963 9.471212e-05 0.00040725983 -6.6943064e-05 -215.0374 0 535100 -215.0374 -215.0374 3.7670998e-06 5.0110496e-06 5.4216673e-06 8.6858238e-07 -215.0374 0 535200 -215.0374 -215.0374 -2.4408277e-08 -2.1059303e-08 -1.6421694e-08 -3.5743835e-08 -215.0374 0 535300 -215.0374 -215.0374 8.8321031e-10 8.8203223e-10 1.1094147e-09 6.58184e-10 -215.0374 0 535309 -215.0374 -215.0374 6.030508e-10 1.2050841e-09 9.3841877e-10 -3.3435049e-10 -215.0374 0 Loop time of 28.8603 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.036172592 -215.037404525 -215.037404525 Force two-norm initial, final = 0.462814 5.66233e-12 Force max component initial, final = 0.375521 3.7532e-12 Final line search alpha, max atom move = 1 3.7532e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.715 | 26.715 | 26.715 | 0.0 | 92.57 Neigh | 0.75805 | 0.75805 | 0.75805 | 0.0 | 2.63 Comm | 0.3594 | 0.3594 | 0.3594 | 0.0 | 1.25 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.00 Modify | 0.0018563 | 0.0018563 | 0.0018563 | 0.0 | 0.01 Other | | 1.025 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535309 -214.98393 -214.98393 23.645566 -82.694526 24.266979 129.36424 -214.98393 0 535400 -214.98528 -214.98528 0.86105245 0.92699245 0.9302301 0.72593479 -214.98528 0 535500 -214.98529 -214.98529 -0.2026456 -0.35532435 0.0070224283 -0.25963487 -214.98529 0 535600 -214.98529 -214.98529 0.044055593 0.15494504 -0.16172978 0.13895151 -214.98529 0 535700 -214.98529 -214.98529 -0.17572403 -0.1860442 -0.30239535 -0.038732545 -214.98529 0 535800 -214.98529 -214.98529 0.0059421047 -0.0019702284 0.022595708 -0.0027991652 -214.98529 0 535900 -214.98529 -214.98529 8.5113175e-06 -5.2405473e-05 -2.6722625e-05 0.00010466205 -214.98529 0 536000 -214.98529 -214.98529 -6.8201171e-07 5.9086812e-07 -1.1875182e-06 -1.449385e-06 -214.98529 0 536100 -214.98529 -214.98529 1.700449e-08 -5.2912769e-09 -7.6260121e-10 5.706735e-08 -214.98529 0 536200 -214.98529 -214.98529 1.0247369e-08 9.3508214e-09 1.2847001e-08 8.5442851e-09 -214.98529 0 536300 -214.98529 -214.98529 9.8272274e-09 2.2982502e-08 2.3069484e-09 4.1922316e-09 -214.98529 0 536400 -214.98529 -214.98529 6.5978939e-10 7.9210311e-09 -3.5040492e-09 -2.4376137e-09 -214.98529 0 536500 -214.98529 -214.98529 1.4982436e-09 1.8404233e-09 1.565935e-10 2.497714e-09 -214.98529 0 536600 -214.98529 -214.98529 -1.0647958e-09 -1.0001628e-09 -1.2014282e-09 -9.9279629e-10 -214.98529 0 536645 -214.98529 -214.98529 1.2367425e-11 -4.0310546e-11 -4.4741214e-11 1.2215404e-10 -214.98529 0 Loop time of 54.6188 on 1 procs for 1336 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.983926326 -214.985286793 -214.985286793 Force two-norm initial, final = 0.491418 7.67972e-13 Force max component initial, final = 0.402767 3.80252e-13 Final line search alpha, max atom move = 1 3.80252e-13 Iterations, force evaluations = 1336 2672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.562 | 50.562 | 50.562 | 0.0 | 92.57 Neigh | 0.81527 | 0.81527 | 0.81527 | 0.0 | 1.49 Comm | 1.0685 | 1.0685 | 1.0685 | 0.0 | 1.96 Output | 0.021194 | 0.021194 | 0.021194 | 0.0 | 0.04 Modify | 0.044324 | 0.044324 | 0.044324 | 0.0 | 0.08 Other | | 2.108 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536645 -214.9331 -214.9331 22.861315 -81.235956 22.71694 127.10296 -214.9331 0 536700 -214.93431 -214.93431 -1.3676228 1.2602181 -3.6775675 -1.6855189 -214.93431 0 536800 -214.93438 -214.93438 2.8066027 5.3607393 -1.7854458 4.8445144 -214.93438 0 536900 -214.93438 -214.93438 0.13842319 -0.19846943 0.42656244 0.18717657 -214.93438 0 537000 -214.93438 -214.93438 0.32358421 0.303546 0.31232125 0.35488537 -214.93438 0 537100 -214.93438 -214.93438 -0.023318904 -0.032493675 -0.050765228 0.013302191 -214.93438 0 537200 -214.93438 -214.93438 -0.00014434028 -0.00037409449 -6.1012532e-05 2.086173e-06 -214.93438 0 537300 -214.93438 -214.93438 -1.3473644e-05 -1.9057018e-05 -1.3663481e-05 -7.7004341e-06 -214.93438 0 537400 -214.93438 -214.93438 -3.0215507e-07 2.4944271e-06 -3.2194605e-06 -1.8143189e-07 -214.93438 0 537425 -214.93438 -214.93438 8.7855494e-09 -1.5003369e-08 3.4970077e-08 6.3899404e-09 -214.93438 0 Loop time of 32.7414 on 1 procs for 780 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.93309604 -214.934380578 -214.934380578 Force two-norm initial, final = 0.482291 1.29293e-10 Force max component initial, final = 0.395791 1.08897e-10 Final line search alpha, max atom move = 1 1.08897e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.796 | 29.796 | 29.796 | 0.0 | 91.00 Neigh | 1.0672 | 1.0672 | 1.0672 | 0.0 | 3.26 Comm | 0.71819 | 0.71819 | 0.71819 | 0.0 | 2.19 Output | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.00 Modify | 0.0021119 | 0.0021119 | 0.0021119 | 0.0 | 0.01 Other | | 1.158 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537425 -214.88682 -214.88682 20.978869 -74.049267 20.274135 116.71174 -214.88682 0 537500 -214.88786 -214.88786 -1.9082298 -7.1980897 -0.1028505 1.5762509 -214.88786 0 537600 -214.88788 -214.88788 0.64021506 0.7089286 1.0964648 0.11525175 -214.88788 0 537700 -214.88789 -214.88789 -0.022331211 -0.20206103 0.18704054 -0.051973136 -214.88789 0 537800 -214.88789 -214.88789 0.0019566294 -0.021896488 0.029995415 -0.0022290387 -214.88789 0 537900 -214.88789 -214.88789 -0.0011150809 -0.00033867983 -0.0008736886 -0.0021328743 -214.88789 0 537991 -214.88789 -214.88789 0.0027489426 0.0040214805 0.0012358339 0.0029895135 -214.88789 0 Loop time of 23.9427 on 1 procs for 566 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.886822427 -214.887886913 -214.887886913 Force two-norm initial, final = 0.441713 1.61466e-05 Force max component initial, final = 0.363491 1.25298e-05 Final line search alpha, max atom move = 1 1.25298e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.442 | 21.442 | 21.442 | 0.0 | 89.56 Neigh | 1.0835 | 1.0835 | 1.0835 | 0.0 | 4.53 Comm | 0.30237 | 0.30237 | 0.30237 | 0.0 | 1.26 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.0015984 | 0.0015984 | 0.0015984 | 0.0 | 0.01 Other | | 1.113 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74690 ave 74690 max 74690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74690 Ave neighs/atom = 643.879 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537991 -214.84757 -214.84757 17.868358 -62.595243 16.622721 99.577598 -214.84757 0 538000 -214.84813 -214.84813 -34.489244 -51.918424 -0.2116675 -51.337639 -214.84813 0 538100 -214.84832 -214.84832 -0.37100348 -0.45383359 -3.2066791 2.5475023 -214.84832 0 538200 -214.84834 -214.84834 0.022857254 -0.010007825 -0.28783496 0.36641455 -214.84834 0 538300 -214.84834 -214.84834 0.004991537 0.22616717 -0.1144558 -0.096736759 -214.84834 0 538400 -214.84834 -214.84834 0.002883896 -0.0037181444 0.011971798 0.00039803413 -214.84834 0 538500 -214.84834 -214.84834 -0.00713719 -0.0055382896 -0.0070767544 -0.0087965262 -214.84834 0 538600 -214.84834 -214.84834 0.00036099595 -0.0093137749 0.010168785 0.00022797729 -214.84834 0 538700 -214.84834 -214.84834 6.7498614e-05 0.00057503723 0.0001095795 -0.00048212089 -214.84834 0 538800 -214.84834 -214.84834 -1.679186e-05 -2.3464401e-05 -5.3131314e-05 2.6220133e-05 -214.84834 0 538900 -214.84834 -214.84834 -1.2037183e-05 -3.8434757e-05 1.3894401e-05 -1.1571191e-05 -214.84834 0 539000 -214.84834 -214.84834 -3.4897165e-05 2.2562791e-05 -4.1469144e-05 -8.5785143e-05 -214.84834 0 539100 -214.84834 -214.84834 -3.3830184e-07 -6.357522e-07 -9.9060041e-08 -2.8009327e-07 -214.84834 0 539200 -214.84834 -214.84834 5.571582e-08 2.2458487e-07 -2.5527298e-07 1.9783557e-07 -214.84834 0 539300 -214.84834 -214.84834 2.3979157e-07 1.9187717e-07 -6.0232798e-07 1.1298255e-06 -214.84834 0 539400 -214.84834 -214.84834 4.9011037e-08 -3.2617253e-08 1.2625896e-07 5.3391402e-08 -214.84834 0 539500 -214.84834 -214.84834 -1.5278908e-08 -3.0737239e-08 -6.5246113e-08 5.0146628e-08 -214.84834 0 539538 -214.84834 -214.84834 7.2617472e-10 3.2316591e-09 2.0776442e-10 -1.2608993e-09 -214.84834 0 Loop time of 63.0992 on 1 procs for 1547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.847574653 -214.848340082 -214.848340082 Force two-norm initial, final = 0.375643 1.12339e-11 Force max component initial, final = 0.310175 1.00698e-11 Final line search alpha, max atom move = 1 1.00698e-11 Iterations, force evaluations = 1547 3092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.651 | 58.651 | 58.651 | 0.0 | 92.95 Neigh | 0.81542 | 0.81542 | 0.81542 | 0.0 | 1.29 Comm | 0.9773 | 0.9773 | 0.9773 | 0.0 | 1.55 Output | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.00 Modify | 0.0042088 | 0.0042088 | 0.0042088 | 0.0 | 0.01 Other | | 2.65 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74802 ave 74802 max 74802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74802 Ave neighs/atom = 644.845 Neighbor list builds = 66 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539538 -214.81719 -214.81719 13.471213 -49.498258 12.62338 77.288517 -214.81719 0 539600 -214.81763 -214.81763 0.92980754 0.55177117 0.65287062 1.5847809 -214.81763 0 539700 -214.81765 -214.81765 -0.3189354 -0.44901726 0.17367789 -0.68146683 -214.81765 0 539800 -214.81765 -214.81765 -0.1949274 0.06274761 -0.42341044 -0.22411938 -214.81765 0 539900 -214.81765 -214.81765 -0.0020677645 -0.0081196229 -0.0057205478 0.0076368771 -214.81765 0 540000 -214.81765 -214.81765 8.0136138e-06 -2.1899435e-05 3.0478689e-05 1.5461587e-05 -214.81765 0 540100 -214.81765 -214.81765 6.0831116e-07 8.7869123e-08 1.7696923e-06 -3.2627978e-08 -214.81765 0 540200 -214.81765 -214.81765 1.056532e-06 -8.9192437e-08 2.2564283e-06 1.00236e-06 -214.81765 0 540300 -214.81765 -214.81765 6.0406293e-09 -1.9516362e-08 2.7904188e-08 9.7340618e-09 -214.81765 0 Loop time of 31.3194 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.817187732 -214.817647378 -214.817647378 Force two-norm initial, final = 0.29296 1.32998e-10 Force max component initial, final = 0.240777 8.69321e-11 Final line search alpha, max atom move = 1 8.69321e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.145 | 29.145 | 29.145 | 0.0 | 93.06 Neigh | 0.58641 | 0.58641 | 0.58641 | 0.0 | 1.87 Comm | 0.3649 | 0.3649 | 0.3649 | 0.0 | 1.17 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.022439 | 0.022439 | 0.022439 | 0.0 | 0.07 Other | | 1.2 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75034 ave 75034 max 75034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75034 Ave neighs/atom = 646.845 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 : 540300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540300 -214.79692 -214.79692 8.9912052 -32.975881 8.4829715 51.466525 -214.79692 0 540400 -214.79712 -214.79712 -0.82559166 -0.30554394 -1.060781 -1.11045 -214.79712 0 540500 -214.79713 -214.79713 -0.12061862 -0.16349035 -0.35490054 0.15653503 -214.79713 0 540600 -214.79713 -214.79713 -0.11450737 -0.41002837 0.025437305 0.041068945 -214.79713 0 540700 -214.79713 -214.79713 -0.03350334 -0.041387599 -0.024588374 -0.034534048 -214.79713 0 540800 -214.79713 -214.79713 0.01397265 0.011714444 0.0094904397 0.020713067 -214.79713 0 540900 -214.79713 -214.79713 0.0077500768 0.002948012 0.011385665 0.0089165535 -214.79713 0 541000 -214.79713 -214.79713 0.0006252997 0.0005506951 -0.00039112305 0.0017163271 -214.79713 0 541100 -214.79713 -214.79713 1.9357598e-06 -1.006703e-05 1.5121569e-05 7.5273989e-07 -214.79713 0 541200 -214.79713 -214.79713 -4.5942937e-09 -6.3735999e-08 -1.0581827e-08 6.0534945e-08 -214.79713 0 541300 -214.79713 -214.79713 5.8425914e-10 -1.5258497e-09 1.6086761e-09 1.669951e-09 -214.79713 0 541336 -214.79713 -214.79713 2.5167142e-09 -1.3386396e-09 1.7309494e-09 7.1578328e-09 -214.79713 0 Loop time of 42.1666 on 1 procs for 1036 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.796919663 -214.797126337 -214.797126337 Force two-norm initial, final = 0.1952 2.42193e-11 Force max component initial, final = 0.16035 2.22998e-11 Final line search alpha, max atom move = 1 2.22998e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.29 | 39.29 | 39.29 | 0.0 | 93.18 Neigh | 0.40743 | 0.40743 | 0.40743 | 0.0 | 0.97 Comm | 0.73787 | 0.73787 | 0.73787 | 0.0 | 1.75 Output | 0.020976 | 0.020976 | 0.020976 | 0.0 | 0.05 Modify | 0.0028224 | 0.0028224 | 0.0028224 | 0.0 | 0.01 Other | | 1.708 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75026 ave 75026 max 75026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75026 Ave neighs/atom = 646.776 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 : 541336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541336 -214.78755 -214.78755 4.0938931 -15.480018 3.8739244 23.887773 -214.78755 0 541400 -214.7876 -214.7876 0.17517428 -0.72829532 -0.40498514 1.6588033 -214.7876 0 541500 -214.7876 -214.7876 -0.01476885 -0.12149866 0.0069706131 0.070221493 -214.7876 0 541600 -214.7876 -214.7876 -0.038133886 -0.048084631 -0.077177238 0.01086021 -214.7876 0 541700 -214.7876 -214.7876 0.00096245878 -0.0047779337 0.0056880324 0.0019772776 -214.7876 0 541800 -214.7876 -214.7876 4.2172954e-05 0.0036157797 -0.004653634 0.0011643731 -214.7876 0 541892 -214.7876 -214.7876 5.3785787e-07 1.4735539e-05 3.70959e-06 -1.6831556e-05 -214.7876 0 Loop time of 22.6981 on 1 procs for 556 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.787552941 -214.787601232 -214.787601232 Force two-norm initial, final = 0.0909758 9.58745e-08 Force max component initial, final = 0.0744302 5.24429e-08 Final line search alpha, max atom move = 1 5.24429e-08 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.058 | 21.058 | 21.058 | 0.0 | 92.78 Neigh | 0.28915 | 0.28915 | 0.28915 | 0.0 | 1.27 Comm | 0.33453 | 0.33453 | 0.33453 | 0.0 | 1.47 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.0015118 | 0.0015118 | 0.0015118 | 0.0 | 0.01 Other | | 1.014 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9585 ave 9585 max 9585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74930 ave 74930 max 74930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74930 Ave neighs/atom = 645.948 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 : 541892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541892 -214.78941 -214.78941 -0.63292941 2.8517495 -0.48130386 -4.2692339 -214.78941 0 541900 -214.78942 -214.78942 -0.31666443 -0.44748694 -1.507095 1.0045887 -214.78942 0 542000 -214.78942 -214.78942 0.047993801 0.48382239 0.15708026 -0.49692125 -214.78942 0 542100 -214.78942 -214.78942 -0.020967144 0.089556725 -0.17612373 0.023665571 -214.78942 0 542200 -214.78942 -214.78942 0.056222538 0.17099856 0.19219822 -0.19452917 -214.78942 0 542300 -214.78942 -214.78942 0.1196977 0.079059046 0.13869294 0.14134111 -214.78942 0 542400 -214.78942 -214.78942 0.028543844 0.0076440076 0.040562792 0.037424733 -214.78942 0 542500 -214.78942 -214.78942 0.02632353 -0.0032505418 0.037945427 0.044275705 -214.78942 0 542600 -214.78942 -214.78942 -6.4157926e-05 -0.00034708238 0.001301262 -0.0011466534 -214.78942 0 542691 -214.78942 -214.78942 0.00045613038 0.00063947718 0.0021962788 -0.0014673648 -214.78942 0 Loop time of 32.1137 on 1 procs for 799 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.789411677 -214.789417894 -214.789417894 Force two-norm initial, final = 0.0171226 1.26495e-05 Force max component initial, final = 0.0133026 6.84343e-06 Final line search alpha, max atom move = 1 6.84343e-06 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.012 | 30.012 | 30.012 | 0.0 | 93.45 Neigh | 0.044867 | 0.044867 | 0.044867 | 0.0 | 0.14 Comm | 0.66478 | 0.66478 | 0.66478 | 0.0 | 2.07 Output | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.00 Modify | 0.02259 | 0.02259 | 0.02259 | 0.0 | 0.07 Other | | 1.369 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75074 ave 75074 max 75074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75074 Ave neighs/atom = 647.19 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 : 542691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542691 -214.80244 -214.80244 -5.8199483 20.444823 -5.3027506 -32.601918 -214.80244 0 542700 -214.8025 -214.8025 4.6448644 14.974656 -4.1516625 3.1116 -214.8025 0 542800 -214.80252 -214.80252 -0.30156708 0.0072955209 0.4064009 -1.3183977 -214.80252 0 542900 -214.80252 -214.80252 -0.027697364 -0.0079272871 0.0019632165 -0.077128021 -214.80252 0 543000 -214.80252 -214.80252 0.0062809332 0.0037582469 0.0055600345 0.0095245181 -214.80252 0 543100 -214.80252 -214.80252 0.0049074197 -0.014285811 0.024993791 0.0040142799 -214.80252 0 543200 -214.80252 -214.80252 0.00064992372 0.0015929478 -0.00022205367 0.00057887708 -214.80252 0 543300 -214.80252 -214.80252 1.5809801e-05 9.1271236e-06 2.1771855e-05 1.6530424e-05 -214.80252 0 543400 -214.80252 -214.80252 -4.432308e-09 -6.5823104e-07 2.6739659e-07 3.7753752e-07 -214.80252 0 543500 -214.80252 -214.80252 -7.6317641e-09 9.0544324e-09 -1.3961829e-09 -3.0553542e-08 -214.80252 0 543600 -214.80252 -214.80252 4.2095684e-10 -1.055669e-09 1.3299799e-09 9.8855956e-10 -214.80252 0 543610 -214.80252 -214.80252 -1.1503662e-09 -4.255651e-10 -8.723068e-10 -2.1532267e-09 -214.80252 0 Loop time of 37.267 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 = -214.802437203 -214.802523362 -214.802523362 Force two-norm initial, final = 0.122952 8.35447e-12 Force max component initial, final = 0.101585 6.7095e-12 Final line search alpha, max atom move = 1 6.7095e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.842 | 34.842 | 34.842 | 0.0 | 93.49 Neigh | 0.3421 | 0.3421 | 0.3421 | 0.0 | 0.92 Comm | 0.64514 | 0.64514 | 0.64514 | 0.0 | 1.73 Output | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.00 Modify | 0.0025139 | 0.0025139 | 0.0025139 | 0.0 | 0.01 Other | | 1.435 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75054 ave 75054 max 75054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75054 Ave neighs/atom = 647.017 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 : 543610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543610 -214.82615 -214.82615 -10.174246 37.486539 -9.2810663 -58.72821 -214.82615 0 543700 -214.82642 -214.82642 -2.1107421 -2.0630649 -2.8305387 -1.4386227 -214.82642 0 543800 -214.82643 -214.82643 0.49007875 0.44663798 0.20957883 0.81401944 -214.82643 0 543900 -214.82643 -214.82643 -0.047630881 -0.099461279 -0.032928443 -0.010502921 -214.82643 0 544000 -214.82643 -214.82643 0.00086831727 -0.0070446499 0.012376527 -0.0027269253 -214.82643 0 544100 -214.82643 -214.82643 -0.00020842556 -0.00013559355 -0.00036518393 -0.0001244992 -214.82643 0 544200 -214.82643 -214.82643 2.154444e-06 -8.7506859e-07 -1.2895827e-07 7.467359e-06 -214.82643 0 544264 -214.82643 -214.82643 1.5021174e-07 -3.6869661e-07 -2.0775198e-06 2.8968516e-06 -214.82643 0 Loop time of 27.5061 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.826153387 -214.826427061 -214.826427061 Force two-norm initial, final = 0.22232 1.17074e-08 Force max component initial, final = 0.182984 9.02653e-09 Final line search alpha, max atom move = 1 9.02653e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.827 | 24.827 | 24.827 | 0.0 | 90.26 Neigh | 1.1397 | 1.1397 | 1.1397 | 0.0 | 4.14 Comm | 0.39681 | 0.39681 | 0.39681 | 0.0 | 1.44 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.00 Modify | 0.018076 | 0.018076 | 0.018076 | 0.0 | 0.07 Other | | 1.125 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74822 ave 74822 max 74822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74822 Ave neighs/atom = 645.017 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544264 -214.8596 -214.8596 -14.665413 52.342001 -13.65546 -82.68278 -214.8596 0 544300 -214.86009 -214.86009 4.2785501 8.5288398 1.8265024 2.4803082 -214.86009 0 544400 -214.86013 -214.86013 1.0363046 -2.9694215 4.4884536 1.5898816 -214.86013 0 544500 -214.86014 -214.86014 0.039740258 0.010771158 0.015259234 0.09319038 -214.86014 0 544600 -214.86014 -214.86014 0.025920348 0.112999 -0.032365392 -0.0028725586 -214.86014 0 544700 -214.86014 -214.86014 0.00010272841 1.4708453e-05 1.3224401e-05 0.00028025239 -214.86014 0 544800 -214.86014 -214.86014 1.2583618e-05 8.9308159e-06 1.2789033e-05 1.6031004e-05 -214.86014 0 544900 -214.86014 -214.86014 2.1526071e-07 3.6039833e-07 -5.6829213e-08 3.4221301e-07 -214.86014 0 545000 -214.86014 -214.86014 9.8230137e-09 -5.877018e-09 1.189969e-08 2.3446369e-08 -214.86014 0 545100 -214.86014 -214.86014 1.3902217e-11 -9.2027413e-12 4.0341824e-11 1.0567568e-11 -214.86014 0 545165 -214.86014 -214.86014 1.2942287e-10 4.1914469e-10 -4.0349106e-11 9.4730355e-12 -214.86014 0 Loop time of 37.7257 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.859596332 -214.860138233 -214.860138233 Force two-norm initial, final = 0.312447 1.6283e-12 Force max component initial, final = 0.257601 1.30548e-12 Final line search alpha, max atom move = 1 1.30548e-12 Iterations, force evaluations = 901 1801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.024 | 34.024 | 34.024 | 0.0 | 90.19 Neigh | 1.3218 | 1.3218 | 1.3218 | 0.0 | 3.50 Comm | 0.82609 | 0.82609 | 0.82609 | 0.0 | 2.19 Output | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.00 Modify | 0.0024474 | 0.0024474 | 0.0024474 | 0.0 | 0.01 Other | | 1.551 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74690 ave 74690 max 74690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74690 Ave neighs/atom = 643.879 Neighbor list builds = 116 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545165 -214.90133 -214.90133 -18.504051 64.292295 -17.350344 -102.4541 -214.90133 0 545200 -214.9021 -214.9021 2.285341 -5.992136 4.8415713 8.0065877 -214.9021 0 545300 -214.90217 -214.90217 -0.43236061 -0.75137013 0.91243664 -1.4581483 -214.90217 0 545400 -214.90217 -214.90217 0.043601068 0.098636042 -0.39732784 0.429495 -214.90217 0 545500 -214.90217 -214.90217 -0.31660348 -0.05278072 -0.1023754 -0.79465434 -214.90217 0 545600 -214.90217 -214.90217 0.0054805704 0.0057124867 -0.00095902854 0.011688253 -214.90217 0 545700 -214.90217 -214.90217 0.00061863874 -0.0014428834 0.002640429 0.00065837064 -214.90217 0 545800 -214.90217 -214.90217 0.00023207801 0.00049908244 0.00086649487 -0.00066934328 -214.90217 0 545900 -214.90217 -214.90217 -1.3941088e-05 0.0002835769 -0.00040550084 8.010068e-05 -214.90217 0 546000 -214.90217 -214.90217 -9.8676229e-08 -1.1882027e-07 -9.5854304e-08 -8.1354115e-08 -214.90217 0 546100 -214.90217 -214.90217 -8.7430629e-10 2.569427e-09 4.5338819e-10 -5.645734e-09 -214.90217 0 546157 -214.90217 -214.90217 5.2657196e-10 -1.2646535e-09 1.5477372e-09 1.2966321e-09 -214.90217 0 Loop time of 41.006 on 1 procs for 992 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.901331456 -214.902173201 -214.902173201 Force two-norm initial, final = 0.386372 7.51412e-12 Force max component initial, final = 0.319163 4.82135e-12 Final line search alpha, max atom move = 1 4.82135e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.732 | 37.732 | 37.732 | 0.0 | 92.02 Neigh | 1.0861 | 1.0861 | 1.0861 | 0.0 | 2.65 Comm | 0.71819 | 0.71819 | 0.71819 | 0.0 | 1.75 Output | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.00 Modify | 0.023127 | 0.023127 | 0.023127 | 0.0 | 0.06 Other | | 1.446 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74678 ave 74678 max 74678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74678 Ave neighs/atom = 643.776 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546157 -214.94931 -214.94931 -21.319262 73.232158 -20.612751 -116.57719 -214.94931 0 546200 -214.95032 -214.95032 6.6171036 -1.5635052 8.2569629 13.157853 -214.95032 0 546300 -214.95041 -214.95041 -0.84121417 -0.27611202 -0.51670109 -1.7308294 -214.95041 0 546400 -214.95042 -214.95042 -0.41415749 -0.67720031 0.11145799 -0.67673014 -214.95042 0 546500 -214.95042 -214.95042 -0.028490449 0.07207596 -0.16543427 0.0078869595 -214.95042 0 546600 -214.95042 -214.95042 0.0014394413 0.0033593636 0.00045327131 0.00050568901 -214.95042 0 546700 -214.95042 -214.95042 0.00010174591 -0.00061538983 0.00062702473 0.00029360283 -214.95042 0 546800 -214.95042 -214.95042 1.6883158e-07 1.644583e-06 -1.2493748e-06 1.1128661e-07 -214.95042 0 546863 -214.95042 -214.95042 2.7930342e-10 -2.7957212e-08 3.4464812e-08 -5.6696898e-09 -214.95042 0 Loop time of 30.3873 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 = -214.949310244 -214.950422369 -214.950422369 Force two-norm initial, final = 0.440128 7.41206e-10 Force max component initial, final = 0.363109 1.80495e-10 Final line search alpha, max atom move = 0.5 9.02473e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.858 | 26.858 | 26.858 | 0.0 | 88.39 Neigh | 1.7542 | 1.7542 | 1.7542 | 0.0 | 5.77 Comm | 0.54495 | 0.54495 | 0.54495 | 0.0 | 1.79 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.00 Modify | 0.022355 | 0.022355 | 0.022355 | 0.0 | 0.07 Other | | 1.207 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 Neighbor list builds = 150 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546863 -215.00086 -215.00086 -22.421637 78.535785 -22.005957 -123.79474 -215.00086 0 546900 -215.00199 -215.00199 -4.9019584 -5.8897602 0.7012279 -9.5173428 -215.00199 0 547000 -215.00214 -215.00214 -0.67468948 1.3144592 -1.595493 -1.7430347 -215.00214 0 547100 -215.00214 -215.00214 0.010979731 0.14059239 -0.36279398 0.25514078 -215.00214 0 547200 -215.00214 -215.00214 0.057565381 0.12301897 0.14520222 -0.095525045 -215.00214 0 547300 -215.00214 -215.00214 -0.00054912014 -0.0004454651 -0.00042950341 -0.00077239192 -215.00214 0 547306 -215.00214 -215.00214 -0.00050559859 -0.00037498797 -0.00063984028 -0.00050196751 -215.00214 0 Loop time of 19.1887 on 1 procs for 443 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.000858219 -215.002139684 -215.002139684 Force two-norm initial, final = 0.468668 3.52203e-06 Force max component initial, final = 0.38553 1.9926e-06 Final line search alpha, max atom move = 1 1.9926e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.829 | 16.829 | 16.829 | 0.0 | 87.70 Neigh | 1.1769 | 1.1769 | 1.1769 | 0.0 | 6.13 Comm | 0.34953 | 0.34953 | 0.34953 | 0.0 | 1.82 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.021654 | 0.021654 | 0.021654 | 0.0 | 0.11 Other | | 0.8109 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 105 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547306 -215.0526 -215.0526 -22.29074 78.76736 -23.145045 -122.49453 -215.0526 0 547400 -215.05382 -215.05382 3.996889 5.2950521 2.716681 3.9789339 -215.05382 0 547500 -215.05388 -215.05388 -0.41604749 -0.0026114353 0.19324034 -1.4387714 -215.05388 0 547600 -215.05389 -215.05389 0.068386107 0.080479682 0.067016901 0.057661737 -215.05389 0 547700 -215.05389 -215.05389 0.034556978 0.052072564 0.064794102 -0.013195731 -215.05389 0 547800 -215.05389 -215.05389 -0.024352794 -0.024784892 -0.027771269 -0.020502221 -215.05389 0 547900 -215.05389 -215.05389 0.0057723087 0.0034542663 0.003198756 0.010663904 -215.05389 0 548000 -215.05389 -215.05389 -0.0012112018 0.00089469849 0.0015588206 -0.0060871246 -215.05389 0 548082 -215.05389 -215.05389 4.4063387e-05 4.9397117e-05 0.00011579421 -3.300117e-05 -215.05389 0 Loop time of 33.9099 on 1 procs for 776 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.052598134 -215.053891945 -215.053891945 Force two-norm initial, final = 0.466163 8.74416e-07 Force max component initial, final = 0.381419 3.60554e-07 Final line search alpha, max atom move = 1 3.60554e-07 Iterations, force evaluations = 776 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.279 | 29.279 | 29.279 | 0.0 | 86.34 Neigh | 2.581 | 2.581 | 2.581 | 0.0 | 7.61 Comm | 0.57656 | 0.57656 | 0.57656 | 0.0 | 1.70 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.0021284 | 0.0021284 | 0.0021284 | 0.0 | 0.01 Other | | 1.471 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74766 ave 74766 max 74766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74766 Ave neighs/atom = 644.534 Neighbor list builds = 214 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548082 -215.10059 -215.10059 -20.283982 73.725585 -22.467824 -112.10971 -215.10059 0 548100 -215.10153 -215.10153 -2.7410986 0.44490629 -2.8219299 -5.8462721 -215.10153 0 548200 -215.10171 -215.10171 -0.56312144 -1.870095 0.03811086 0.14261985 -215.10171 0 548300 -215.10171 -215.10171 0.01763207 -0.049056725 0.036755213 0.065197721 -215.10171 0 548400 -215.10171 -215.10171 -0.14170355 0.12531833 -0.29338599 -0.25704297 -215.10171 0 548500 -215.10171 -215.10171 4.3826983e-05 -0.00014784022 2.9671004e-05 0.00024965016 -215.10171 0 548600 -215.10171 -215.10171 3.251576e-07 1.2567028e-05 -1.0492558e-05 -1.0989973e-06 -215.10171 0 548700 -215.10171 -215.10171 -5.3157076e-08 -9.7160251e-08 -8.7989619e-09 -5.3512016e-08 -215.10171 0 548800 -215.10171 -215.10171 4.7172015e-09 3.4317225e-09 9.6586818e-09 1.0612e-09 -215.10171 0 548900 -215.10171 -215.10171 -7.6201142e-10 -2.7410721e-09 -1.0384472e-09 1.493485e-09 -215.10171 0 549000 -215.10171 -215.10171 4.0071119e-10 8.2807118e-10 2.5014281e-10 1.2391958e-10 -215.10171 0 549035 -215.10171 -215.10171 2.1062379e-10 3.3541492e-10 3.7386051e-10 -7.7404059e-11 -215.10171 0 Loop time of 39.1225 on 1 procs for 953 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.100592494 -215.101707622 -215.101707622 Force two-norm initial, final = 0.430032 1.93339e-12 Force max component initial, final = 0.349028 1.16394e-12 Final line search alpha, max atom move = 1 1.16394e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.016 | 36.016 | 36.016 | 0.0 | 92.06 Neigh | 0.71976 | 0.71976 | 0.71976 | 0.0 | 1.84 Comm | 0.66876 | 0.66876 | 0.66876 | 0.0 | 1.71 Output | 0.021015 | 0.021015 | 0.021015 | 0.0 | 0.05 Modify | 0.039334 | 0.039334 | 0.039334 | 0.0 | 0.10 Other | | 1.658 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 549035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549035 -215.14056 -215.14056 -16.546923 62.856865 -20.329737 -92.167899 -215.14056 0 549100 -215.14132 -215.14132 -0.30283227 -0.54603021 -0.4698365 0.10736991 -215.14132 0 549200 -215.14135 -215.14135 0.037211045 0.06206944 0.034526818 0.015036878 -215.14135 0 549300 -215.14135 -215.14135 0.020834606 0.067524883 -0.0032709231 -0.0017501427 -215.14135 0 549400 -215.14135 -215.14135 -0.00011841547 -0.0001575163 -0.00014212774 -5.5602361e-05 -215.14135 0 549500 -215.14135 -215.14135 3.3674157e-08 4.9345826e-08 2.3798732e-08 2.7877912e-08 -215.14135 0 549600 -215.14135 -215.14135 -4.0904255e-09 -1.7851166e-09 7.9453452e-10 -1.1280694e-08 -215.14135 0 549700 -215.14135 -215.14135 7.1685296e-10 6.4448638e-10 1.7273028e-09 -2.2123034e-10 -215.14135 0 549720 -215.14135 -215.14135 1.2020886e-09 1.9888071e-09 2.3868074e-09 -7.6934868e-10 -215.14135 0 Loop time of 28.3807 on 1 procs for 685 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.14056411 -215.141345453 -215.141345453 Force two-norm initial, final = 0.358375 1.01197e-11 Force max component initial, final = 0.286903 7.4299e-12 Final line search alpha, max atom move = 1 7.4299e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.406 | 26.406 | 26.406 | 0.0 | 93.04 Neigh | 0.67493 | 0.67493 | 0.67493 | 0.0 | 2.38 Comm | 0.39 | 0.39 | 0.39 | 0.0 | 1.37 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.0018547 | 0.0018547 | 0.0018547 | 0.0 | 0.01 Other | | 0.9075 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549720 -215.1684 -215.1684 -11.087537 47.217944 -16.860677 -63.619877 -215.1684 0 549800 -215.16877 -215.16877 1.6980891 7.8220697 3.3436923 -6.0714945 -215.16877 0 549900 -215.16879 -215.16879 -0.09037647 -0.098158882 -0.076346579 -0.09662395 -215.16879 0 550000 -215.16879 -215.16879 0.020012983 0.031155903 0.002509381 0.026373665 -215.16879 0 550100 -215.16879 -215.16879 -0.0092423576 -0.010089566 -0.00862109 -0.0090164169 -215.16879 0 550153 -215.16879 -215.16879 0.00012263911 0.00014024833 0.00014719112 8.0477882e-05 -215.16879 0 Loop time of 18.5099 on 1 procs for 433 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.168404762 -215.168790496 -215.168790496 Force two-norm initial, final = 0.255818 1.10733e-06 Force max component initial, final = 0.198015 4.58146e-07 Final line search alpha, max atom move = 1 4.58146e-07 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.49 | 16.49 | 16.49 | 0.0 | 89.09 Neigh | 0.91341 | 0.91341 | 0.91341 | 0.0 | 4.93 Comm | 0.33382 | 0.33382 | 0.33382 | 0.0 | 1.80 Output | 0.016786 | 0.016786 | 0.016786 | 0.0 | 0.09 Modify | 0.0012376 | 0.0012376 | 0.0012376 | 0.0 | 0.01 Other | | 0.7547 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 85 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550153 -215.1808 -215.1808 -4.7341707 25.909987 -12.305193 -27.807307 -215.1808 0 550200 -215.18088 -215.18088 -0.18657547 0.43303897 -2.3794448 1.3866794 -215.18088 0 550300 -215.18089 -215.18089 -0.017609629 0.27475177 -0.1779025 -0.14967815 -215.18089 0 550400 -215.18089 -215.18089 -0.064421448 -0.42777372 0.16781725 0.066692126 -215.18089 0 550500 -215.18089 -215.18089 0.15589378 0.44983351 -0.02278233 0.040630154 -215.18089 0 550600 -215.18089 -215.18089 0.049065529 0.061327481 0.010356586 0.075512522 -215.18089 0 550700 -215.18089 -215.18089 0.056902637 0.035395942 0.084510933 0.050801036 -215.18089 0 550800 -215.18089 -215.18089 0.072767712 0.071738589 0.063901582 0.082662965 -215.18089 0 550900 -215.18089 -215.18089 0.003259552 0.0031064687 0.0032794635 0.0033927238 -215.18089 0 551000 -215.18089 -215.18089 -2.4703276e-05 -9.5329534e-06 -4.1976511e-05 -2.2600365e-05 -215.18089 0 551100 -215.18089 -215.18089 2.4354461e-08 2.6536685e-08 2.3230844e-08 2.3295854e-08 -215.18089 0 551178 -215.18089 -215.18089 -1.003004e-09 -5.4113162e-09 4.9639268e-09 -2.5616225e-09 -215.18089 0 Loop time of 41.6541 on 1 procs for 1025 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.180800741 -215.180888155 -215.180888155 Force two-norm initial, final = 0.126 2.78963e-11 Force max component initial, final = 0.0865432 1.68388e-11 Final line search alpha, max atom move = 1 1.68388e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.73 | 38.73 | 38.73 | 0.0 | 92.98 Neigh | 0.43362 | 0.43362 | 0.43362 | 0.0 | 1.04 Comm | 0.58814 | 0.58814 | 0.58814 | 0.0 | 1.41 Output | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.00 Modify | 0.023139 | 0.023139 | 0.023139 | 0.0 | 0.06 Other | | 1.879 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 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 : 551178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551178 -215.17595 -215.17595 2.0098036 1.8369444 -6.9340406 11.126507 -215.17595 0 551200 -215.17597 -215.17597 -0.04542757 0.12451812 0.0068840311 -0.26768486 -215.17597 0 551300 -215.17597 -215.17597 -0.14253917 -0.21011441 -0.38875842 0.17125531 -215.17597 0 551400 -215.17597 -215.17597 0.091203481 0.11584059 -0.057639069 0.21540892 -215.17597 0 551500 -215.17597 -215.17597 0.016978649 0.055828955 -0.0044017998 -0.00049120789 -215.17597 0 551600 -215.17597 -215.17597 2.3339408e-06 -3.6507913e-05 6.2926327e-05 -1.9416591e-05 -215.17597 0 551700 -215.17597 -215.17597 5.0140679e-07 -1.8848238e-05 1.9741361e-05 6.1109779e-07 -215.17597 0 551800 -215.17597 -215.17597 -1.1437236e-08 3.1468897e-09 -2.3560123e-08 -1.3898475e-08 -215.17597 0 551900 -215.17597 -215.17597 1.5780367e-09 2.7686753e-09 8.2630153e-10 1.1391334e-09 -215.17597 0 552000 -215.17597 -215.17597 2.2202159e-10 6.4268816e-11 -1.0042089e-09 1.6060048e-09 -215.17597 0 552100 -215.17597 -215.17597 -4.8266376e-11 -1.1782051e-09 4.5938604e-10 5.7401992e-10 -215.17597 0 552104 -215.17597 -215.17597 2.2264907e-09 6.7105407e-10 2.6573274e-09 3.3510905e-09 -215.17597 0 Loop time of 37.4433 on 1 procs for 926 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.175949743 -215.175971956 -215.175971956 Force two-norm initial, final = 0.0426125 1.36521e-11 Force max component initial, final = 0.0346274 1.04289e-11 Final line search alpha, max atom move = 1 1.04289e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.873 | 34.873 | 34.873 | 0.0 | 93.14 Neigh | 0.14194 | 0.14194 | 0.14194 | 0.0 | 0.38 Comm | 0.72514 | 0.72514 | 0.72514 | 0.0 | 1.94 Output | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.00 Modify | 0.0024791 | 0.0024791 | 0.0024791 | 0.0 | 0.01 Other | | 1.7 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552104 -215.15402 -215.15402 9.6717958 -22.163403 -0.9391906 52.117981 -215.15402 0 552200 -215.15426 -215.15426 0.79773863 0.23799532 0.98740697 1.1678136 -215.15426 0 552300 -215.15426 -215.15426 0.036206421 -0.072169601 0.14165953 0.039129339 -215.15426 0 552400 -215.15426 -215.15426 0.12144808 0.17492064 0.1158951 0.073528508 -215.15426 0 552500 -215.15426 -215.15426 0.0033104599 0.0046821243 0.001547282 0.0037019733 -215.15426 0 552600 -215.15426 -215.15426 -0.00011889727 0.0018453804 -0.0018813674 -0.00032070481 -215.15426 0 552700 -215.15426 -215.15426 -1.2853267e-05 -3.7615059e-05 9.4160193e-06 -1.0360762e-05 -215.15426 0 552800 -215.15426 -215.15426 -8.8270731e-08 6.7249052e-07 -2.5255305e-07 -6.8474967e-07 -215.15426 0 552900 -215.15426 -215.15426 -2.3950562e-08 -2.0237291e-08 -3.627578e-08 -1.5338614e-08 -215.15426 0 553000 -215.15426 -215.15426 9.3373013e-10 1.1362054e-08 2.4365236e-09 -1.0997388e-08 -215.15426 0 553100 -215.15426 -215.15426 3.1253236e-10 1.1048297e-09 7.0024552e-10 -8.6747812e-10 -215.15426 0 553200 -215.15426 -215.15426 -7.9190551e-10 4.0007524e-10 -1.8278162e-09 -9.4797559e-10 -215.15426 0 553206 -215.15426 -215.15426 -7.3555919e-10 -1.4438776e-09 1.3191309e-10 -8.9471311e-10 -215.15426 0 Loop time of 44.7545 on 1 procs for 1102 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.154017455 -215.154260349 -215.154260349 Force two-norm initial, final = 0.179806 5.5874e-12 Force max component initial, final = 0.162201 4.49439e-12 Final line search alpha, max atom move = 1 4.49439e-12 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.079 | 42.079 | 42.079 | 0.0 | 94.02 Neigh | 0.26832 | 0.26832 | 0.26832 | 0.0 | 0.60 Comm | 0.82408 | 0.82408 | 0.82408 | 0.0 | 1.84 Output | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.00 Modify | 0.0438 | 0.0438 | 0.0438 | 0.0 | 0.10 Other | | 1.539 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 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 : 553206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553206 -215.11713 -215.11713 15.696306 -44.577084 4.052276 87.613726 -215.11713 0 553300 -215.11779 -215.11779 0.012973076 -2.1326983 0.2138912 1.9577263 -215.11779 0 553400 -215.11779 -215.11779 -0.00255007 -0.075435572 -0.035427086 0.10321245 -215.11779 0 553500 -215.11779 -215.11779 -0.0079266873 0.056714569 -0.061788291 -0.01870634 -215.11779 0 553600 -215.11779 -215.11779 -0.0094769069 -0.029594711 0.0018403627 -0.0006763726 -215.11779 0 553700 -215.11779 -215.11779 0.0024254315 0.0061040349 -0.015754597 0.016926857 -215.11779 0 553800 -215.11779 -215.11779 0.0001942271 0.00017205757 0.00024690416 0.00016371959 -215.11779 0 553900 -215.11779 -215.11779 -1.6371065e-05 -1.5163676e-06 -2.423768e-05 -2.3359148e-05 -215.11779 0 554000 -215.11779 -215.11779 1.3004377e-09 9.8433793e-09 -7.8367189e-09 1.8946528e-09 -215.11779 0 554041 -215.11779 -215.11779 -3.9188511e-08 -4.7947722e-08 -4.2276014e-08 -2.7341798e-08 -215.11779 0 Loop time of 34.2491 on 1 procs for 835 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.117125843 -215.11779367 -215.11779367 Force two-norm initial, final = 0.311856 2.21619e-10 Force max component initial, final = 0.272688 1.49278e-10 Final line search alpha, max atom move = 1 1.49278e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.043 | 32.043 | 32.043 | 0.0 | 93.56 Neigh | 0.56093 | 0.56093 | 0.56093 | 0.0 | 1.64 Comm | 0.50389 | 0.50389 | 0.50389 | 0.0 | 1.47 Output | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.00 Modify | 0.0021398 | 0.0021398 | 0.0021398 | 0.0 | 0.01 Other | | 1.138 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554041 -215.06887 -215.06887 20.706579 -62.174463 8.7373675 115.55683 -215.06887 0 554100 -215.06995 -215.06995 0.22121752 0.72011948 -0.45479616 0.39832925 -215.06995 0 554200 -215.07 -215.07 -0.21910249 0.34504336 -0.24721661 -0.75513423 -215.07 0 554300 -215.07 -215.07 0.1962572 0.41435763 0.049724433 0.12468955 -215.07 0 554400 -215.07 -215.07 0.00092021763 -0.00057725455 0.0080811127 -0.0047432053 -215.07 0 554500 -215.07 -215.07 0.0015208679 0.0025099197 -0.001428719 0.003481403 -215.07 0 554574 -215.07 -215.07 4.0125841e-05 4.7874473e-05 4.0017052e-05 3.2485996e-05 -215.07 0 Loop time of 22.2572 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 = -215.068865642 -215.070002635 -215.070002635 Force two-norm initial, final = 0.416677 3.37963e-07 Force max component initial, final = 0.359695 1.49081e-07 Final line search alpha, max atom move = 1 1.49081e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.241 | 20.241 | 20.241 | 0.0 | 90.94 Neigh | 0.60079 | 0.60079 | 0.60079 | 0.0 | 2.70 Comm | 0.32038 | 0.32038 | 0.32038 | 0.0 | 1.44 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0014486 | 0.0014486 | 0.0014486 | 0.0 | 0.01 Other | | 1.094 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 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 : 554574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554574 -215.01351 -215.01351 24.87603 -73.250399 12.198853 135.67963 -215.01351 0 554600 -215.01486 -215.01486 2.1815718 3.8498562 2.8331377 -0.13827862 -215.01486 0 554700 -215.01502 -215.01502 -0.046256425 -0.072607981 -0.16601361 0.099852313 -215.01502 0 554800 -215.01502 -215.01502 -0.0109612 -0.010833757 -0.093505455 0.071455612 -215.01502 0 554900 -215.01502 -215.01502 -0.00039625446 -0.0058640873 -0.0037401428 0.0084154667 -215.01502 0 555000 -215.01502 -215.01502 -0.0035700528 -0.002349153 -0.0054678907 -0.0028931147 -215.01502 0 555100 -215.01502 -215.01502 -6.455811e-06 -2.9112585e-06 -1.0446026e-05 -6.0101484e-06 -215.01502 0 555200 -215.01502 -215.01502 -6.0921568e-07 -3.4933707e-07 8.47966e-07 -2.326276e-06 -215.01502 0 555300 -215.01502 -215.01502 2.653629e-08 6.2583015e-08 -8.2998005e-09 2.5325655e-08 -215.01502 0 555400 -215.01502 -215.01502 2.3341388e-09 3.0021342e-09 2.6586208e-09 1.3416614e-09 -215.01502 0 555500 -215.01502 -215.01502 -1.1393937e-10 -2.7124176e-09 -1.3810908e-09 3.7516902e-09 -215.01502 0 555534 -215.01502 -215.01502 -4.9338265e-10 -5.7226708e-10 -5.2231484e-10 -3.8556604e-10 -215.01502 0 Loop time of 39.7983 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.013514397 -215.015019245 -215.015019245 Force two-norm initial, final = 0.489855 3.30476e-12 Force max component initial, final = 0.422389 1.78239e-12 Final line search alpha, max atom move = 1 1.78239e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.538 | 36.538 | 36.538 | 0.0 | 91.81 Neigh | 1.0546 | 1.0546 | 1.0546 | 0.0 | 2.65 Comm | 0.77668 | 0.77668 | 0.77668 | 0.0 | 1.95 Output | 0.041307 | 0.041307 | 0.041307 | 0.0 | 0.10 Modify | 0.0025976 | 0.0025976 | 0.0025976 | 0.0 | 0.01 Other | | 1.385 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74778 ave 74778 max 74778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74778 Ave neighs/atom = 644.638 Neighbor list builds = 91 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555534 -214.98471 -214.98471 13.202127 -2.1476439 -31.407975 73.162 -214.98471 0 555600 -214.98511 -214.98511 1.401738 2.0604037 1.9029048 0.24190552 -214.98511 0 555700 -214.98514 -214.98514 1.057374 0.46067207 0.13080946 2.5806404 -214.98514 0 555800 -214.98514 -214.98514 0.040043198 0.017356683 -0.039480507 0.14225342 -214.98514 0 555900 -214.98514 -214.98514 -0.35415122 -0.071791251 -0.63418396 -0.35647845 -214.98514 0 556000 -214.98514 -214.98514 0.0088755062 -0.054739137 -0.019197826 0.10056348 -214.98514 0 556100 -214.98514 -214.98514 0.029196238 0.077057692 0.11814514 -0.10761412 -214.98514 0 556200 -214.98514 -214.98514 0.0083233216 0.020305326 0.066505705 -0.061841066 -214.98514 0 556300 -214.98514 -214.98514 -0.00029340595 -0.00056896198 -0.00019946399 -0.00011179187 -214.98514 0 556400 -214.98514 -214.98514 -8.1374577e-06 -9.8871844e-05 -2.0206556e-05 9.4666027e-05 -214.98514 0 556407 -214.98514 -214.98514 1.1613781e-06 4.7484077e-07 4.2928558e-06 -1.2835621e-06 -214.98514 0 Loop time of 35.9248 on 1 procs for 873 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.984712118 -214.985141127 -214.985141127 Force two-norm initial, final = 0.252651 1.69836e-08 Force max component initial, final = 0.227801 1.33691e-08 Final line search alpha, max atom move = 1 1.33691e-08 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.931 | 32.931 | 32.931 | 0.0 | 91.67 Neigh | 0.79709 | 0.79709 | 0.79709 | 0.0 | 2.22 Comm | 0.64208 | 0.64208 | 0.64208 | 0.0 | 1.79 Output | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.00 Modify | 0.002527 | 0.002527 | 0.002527 | 0.0 | 0.01 Other | | 1.552 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74770 ave 74770 max 74770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74770 Ave neighs/atom = 644.569 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556407 -214.9213 -214.9213 27.8359 -79.329588 7.3842491 155.45304 -214.9213 0 556500 -214.92318 -214.92318 -1.0700336 -0.24750673 -0.56994677 -2.3926472 -214.92318 0 556600 -214.92319 -214.92319 0.042383493 0.61764691 -0.26680558 -0.22369084 -214.92319 0 556700 -214.92319 -214.92319 0.018208803 0.45617264 -0.0091411152 -0.39240512 -214.92319 0 556800 -214.9232 -214.9232 -0.12725195 -0.16726004 -0.35791786 0.14342204 -214.9232 0 556900 -214.9232 -214.9232 0.0014691409 0.059794467 0.014686616 -0.07007366 -214.9232 0 557000 -214.9232 -214.9232 0.041396329 0.075763372 0.086447358 -0.038021741 -214.9232 0 557100 -214.9232 -214.9232 -0.0026644575 -0.0088625414 -0.0052085263 0.0060776951 -214.9232 0 557200 -214.9232 -214.9232 -1.4286295e-06 -6.4486791e-06 3.3389619e-06 -1.1761713e-06 -214.9232 0 557300 -214.9232 -214.9232 3.9492716e-09 4.5263946e-09 7.7099793e-09 -3.8855919e-10 -214.9232 0 557400 -214.9232 -214.9232 3.2750181e-09 -1.2556131e-09 5.1550915e-09 5.9255758e-09 -214.9232 0 557470 -214.9232 -214.9232 -3.9015634e-09 -4.6015446e-09 2.0458756e-08 -2.7561902e-08 -214.9232 0 Loop time of 43.9896 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.921304978 -214.923196049 -214.923196049 Force two-norm initial, final = 0.553447 1.08061e-10 Force max component initial, final = 0.484071 8.58089e-11 Final line search alpha, max atom move = 1 8.58089e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.515 | 40.515 | 40.515 | 0.0 | 92.10 Neigh | 1.1355 | 1.1355 | 1.1355 | 0.0 | 2.58 Comm | 0.458 | 0.458 | 0.458 | 0.0 | 1.04 Output | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.00 Modify | 0.019444 | 0.019444 | 0.019444 | 0.0 | 0.04 Other | | 1.861 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 Neighbor list builds = 88 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557470 -214.86132 -214.86132 27.18244 -79.455538 8.7664751 152.23638 -214.86132 0 557500 -214.86291 -214.86291 2.7296748 -2.614282 3.886469 6.9168374 -214.86291 0 557600 -214.86308 -214.86308 0.21992305 -0.19856995 0.34368099 0.51465813 -214.86308 0 557700 -214.86309 -214.86309 0.84817408 0.28324666 1.1952852 1.0659904 -214.86309 0 557800 -214.86309 -214.86309 -0.019154309 -0.013181188 -0.026689661 -0.01759208 -214.86309 0 557900 -214.86309 -214.86309 -0.027760563 -0.072298479 0.030805057 -0.041788266 -214.86309 0 558000 -214.86309 -214.86309 0.00031156837 0.0004017983 9.807864e-05 0.00043482817 -214.86309 0 558100 -214.86309 -214.86309 -6.3764756e-05 -5.2679109e-05 -5.8693283e-05 -7.9921875e-05 -214.86309 0 558182 -214.86309 -214.86309 -2.2189775e-07 -2.8315613e-07 -1.5489412e-07 -2.2764299e-07 -214.86309 0 Loop time of 29.6983 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 = energy tolerance Energy initial, next-to-last, final = -214.861317263 -214.863088633 -214.863088633 Force two-norm initial, final = 0.544677 1.2824e-08 Force max component initial, final = 0.474147 2.64439e-09 Final line search alpha, max atom move = 1 2.64439e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.881 | 26.881 | 26.881 | 0.0 | 90.51 Neigh | 1.0069 | 1.0069 | 1.0069 | 0.0 | 3.39 Comm | 0.52369 | 0.52369 | 0.52369 | 0.0 | 1.76 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.002013 | 0.002013 | 0.002013 | 0.0 | 0.01 Other | | 1.284 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 82 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558182 -214.80648 -214.80648 25.0028 -74.422168 8.7621354 140.66843 -214.80648 0 558200 -214.80774 -214.80774 -42.898941 -47.825587 -33.399076 -47.47216 -214.80774 0 558300 -214.80796 -214.80796 -0.89554256 -0.031276896 -2.3541858 -0.30116497 -214.80796 0 558400 -214.80796 -214.80796 0.48566057 0.40681438 0.9120326 0.13813473 -214.80796 0 558500 -214.80797 -214.80797 -0.30912872 -1.1435822 0.15029434 0.065901713 -214.80797 0 558600 -214.80797 -214.80797 0.62108435 0.78344493 0.58907018 0.49073794 -214.80797 0 558700 -214.80797 -214.80797 0.00013647438 0.0014352049 0.00056588396 -0.0015916657 -214.80797 0 558800 -214.80797 -214.80797 -9.8384089e-05 -0.00016070858 -4.8188545e-05 -8.6255147e-05 -214.80797 0 558878 -214.80797 -214.80797 2.8396754e-06 9.0201939e-06 -1.3916896e-06 8.9052193e-07 -214.80797 0 Loop time of 28.7437 on 1 procs for 696 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.806484101 -214.807967897 -214.807967897 Force two-norm initial, final = 0.504813 2.92454e-08 Force max component initial, final = 0.438203 2.81117e-08 Final line search alpha, max atom move = 1 2.81117e-08 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.048 | 26.048 | 26.048 | 0.0 | 90.62 Neigh | 0.76946 | 0.76946 | 0.76946 | 0.0 | 2.68 Comm | 0.53131 | 0.53131 | 0.53131 | 0.0 | 1.85 Output | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.00 Modify | 0.001889 | 0.001889 | 0.001889 | 0.0 | 0.01 Other | | 1.393 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 65 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558878 -214.75922 -214.75922 21.674642 -65.537932 8.162408 122.39945 -214.75922 0 558900 -214.76017 -214.76017 -2.6868944 4.56018 -5.3438931 -7.2769701 -214.76017 0 559000 -214.76033 -214.76033 0.16528801 0.16646537 0.14992728 0.17947139 -214.76033 0 559100 -214.76033 -214.76033 0.0067119039 -0.043438663 0.1971884 -0.13361402 -214.76033 0 559200 -214.76033 -214.76033 0.0050401816 0.0061386648 -0.050569914 0.059551794 -214.76033 0 559300 -214.76033 -214.76033 -0.03314025 -0.030551945 -0.063728871 -0.0051399337 -214.76033 0 559400 -214.76033 -214.76033 -0.0021304078 0.0001857427 -0.0051812685 -0.0013956975 -214.76033 0 559500 -214.76033 -214.76033 -2.5663159e-05 3.3391983e-05 -0.00023674404 0.00012636258 -214.76033 0 559600 -214.76033 -214.76033 -2.33448e-07 -2.0611513e-07 -2.4310774e-07 -2.5112114e-07 -214.76033 0 559700 -214.76033 -214.76033 3.7305447e-07 6.4701709e-07 1.0682789e-06 -5.9613262e-07 -214.76033 0 559800 -214.76033 -214.76033 6.2688049e-09 4.185392e-08 -2.9701238e-08 6.6537324e-09 -214.76033 0 559900 -214.76033 -214.76033 5.7910856e-08 8.1180039e-08 8.8865566e-08 3.6869627e-09 -214.76033 0 559976 -214.76033 -214.76033 -1.4761447e-07 -2.9120986e-07 -1.767946e-09 -1.498656e-07 -214.76033 0 Loop time of 44.9488 on 1 procs for 1098 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.759224919 -214.760330345 -214.760330345 Force two-norm initial, final = 0.440448 1.0225e-09 Force max component initial, final = 0.381363 9.07677e-10 Final line search alpha, max atom move = 1 9.07677e-10 Iterations, force evaluations = 1098 2195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.413 | 41.413 | 41.413 | 0.0 | 92.13 Neigh | 0.77679 | 0.77679 | 0.77679 | 0.0 | 1.73 Comm | 0.8166 | 0.8166 | 0.8166 | 0.0 | 1.82 Output | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.00 Modify | 0.02346 | 0.02346 | 0.02346 | 0.0 | 0.05 Other | | 1.918 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559976 -214.72134 -214.72134 17.113721 -53.538672 6.6606792 98.219156 -214.72134 0 560000 -214.72196 -214.72196 -1.4773229 -0.70380692 -1.9535554 -1.7746064 -214.72196 0 560100 -214.72205 -214.72205 0.0027219927 -0.0037554948 -0.043642789 0.055564262 -214.72205 0 560200 -214.72205 -214.72205 -0.016067434 -0.16644578 0.074505283 0.043738195 -214.72205 0 560300 -214.72205 -214.72205 4.6997814e-05 0.0013328532 -0.00070057673 -0.00049128306 -214.72205 0 560400 -214.72205 -214.72205 -0.00023562641 -0.00011278446 -0.00032653681 -0.00026755797 -214.72205 0 560500 -214.72205 -214.72205 4.3582609e-05 8.3834348e-05 0.00011727764 -7.0364161e-05 -214.72205 0 560600 -214.72205 -214.72205 0.00027374376 0.00044754596 -0.00022986351 0.00060354884 -214.72205 0 560700 -214.72205 -214.72205 1.0712149e-06 5.2833002e-05 5.2437938e-05 -0.0001020573 -214.72205 0 560800 -214.72205 -214.72205 -1.5954839e-08 -2.1530648e-08 2.6991666e-08 -5.3325536e-08 -214.72205 0 560895 -214.72205 -214.72205 -1.9490361e-10 8.117342e-10 2.9991245e-10 -1.6963575e-09 -214.72205 0 Loop time of 37.7405 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 = -214.72133837 -214.722048813 -214.722048813 Force two-norm initial, final = 0.354897 8.61798e-12 Force max component initial, final = 0.306074 5.28572e-12 Final line search alpha, max atom move = 1 5.28572e-12 Iterations, force evaluations = 919 1837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.803 | 34.803 | 34.803 | 0.0 | 92.22 Neigh | 0.6067 | 0.6067 | 0.6067 | 0.0 | 1.61 Comm | 0.67351 | 0.67351 | 0.67351 | 0.0 | 1.78 Output | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.00 Modify | 0.04328 | 0.04328 | 0.04328 | 0.0 | 0.11 Other | | 1.614 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 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 : 560895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560895 -214.69408 -214.69408 12.39921 -38.757108 4.8859659 71.068773 -214.69408 0 560900 -214.69433 -214.69433 -10.358837 -0.27668546 -17.138585 -13.661241 -214.69433 0 561000 -214.69445 -214.69445 -1.9092969 -2.994692 -2.0673661 -0.66583267 -214.69445 0 561100 -214.69445 -214.69445 -0.13867845 -0.081858175 -0.60690577 0.27272859 -214.69445 0 561200 -214.69445 -214.69445 -0.014640612 -0.035981849 -0.023321527 0.01538154 -214.69445 0 561282 -214.69445 -214.69445 0.020393092 0.014575259 0.01929513 0.027308886 -214.69445 0 Loop time of 16.077 on 1 procs for 387 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.694082004 -214.694452565 -214.694452565 Force two-norm initial, final = 0.25684 0.000116896 Force max component initial, final = 0.221496 8.51061e-05 Final line search alpha, max atom move = 1 8.51061e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.625 | 14.625 | 14.625 | 0.0 | 90.97 Neigh | 0.41115 | 0.41115 | 0.41115 | 0.0 | 2.56 Comm | 0.30194 | 0.30194 | 0.30194 | 0.0 | 1.88 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.037875 | 0.037875 | 0.037875 | 0.0 | 0.24 Other | | 0.7004 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 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 : 561282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561282 -214.67828 -214.67828 7.2651049 -22.572157 3.1019271 41.265544 -214.67828 0 561300 -214.67839 -214.67839 4.0917056 0.68589728 7.5907517 3.9984677 -214.67839 0 561400 -214.67841 -214.67841 0.17989156 0.98485264 -0.012105398 -0.43307258 -214.67841 0 561500 -214.67841 -214.67841 0.018735964 0.30083807 -0.17498249 -0.069647694 -214.67841 0 561600 -214.67841 -214.67841 0.06075366 0.15334528 -0.083643838 0.11255953 -214.67841 0 561700 -214.67841 -214.67841 -0.033474444 -0.015235596 -0.029824251 -0.055363486 -214.67841 0 561800 -214.67841 -214.67841 0.00014645994 0.00016485663 0.00013682939 0.00013769379 -214.67841 0 561900 -214.67841 -214.67841 -1.6827905e-05 -5.9848663e-06 4.1760547e-06 -4.8674904e-05 -214.67841 0 562000 -214.67841 -214.67841 -1.2043767e-06 -2.9039688e-06 1.2898018e-07 -8.3814154e-07 -214.67841 0 562100 -214.67841 -214.67841 -8.4694831e-10 -1.1397144e-09 -1.4689104e-09 6.7779904e-11 -214.67841 0 562200 -214.67841 -214.67841 1.8681992e-09 3.0353909e-09 1.4851362e-09 1.0840705e-09 -214.67841 0 562288 -214.67841 -214.67841 -1.7714894e-09 -3.3523065e-09 6.4481712e-10 -2.6069789e-09 -214.67841 0 Loop time of 40.9888 on 1 procs for 1006 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.678281253 -214.678409487 -214.678409487 Force two-norm initial, final = 0.149349 1.36516e-11 Force max component initial, final = 0.128622 1.04503e-11 Final line search alpha, max atom move = 1 1.04503e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.949 | 37.949 | 37.949 | 0.0 | 92.58 Neigh | 0.54211 | 0.54211 | 0.54211 | 0.0 | 1.32 Comm | 0.82764 | 0.82764 | 0.82764 | 0.0 | 2.02 Output | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.00 Modify | 0.0028255 | 0.0028255 | 0.0028255 | 0.0 | 0.01 Other | | 1.667 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74990 ave 74990 max 74990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74990 Ave neighs/atom = 646.466 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562288 -214.6744 -214.6744 1.6864571 -5.9423728 0.8092954 10.192449 -214.6744 0 562300 -214.67441 -214.67441 -2.5675925 -3.3574044 -0.53762406 -3.8077491 -214.67441 0 562400 -214.67441 -214.67441 -0.15239893 -0.19447781 -0.10801297 -0.15470601 -214.67441 0 562500 -214.67441 -214.67441 0.0067918315 -0.086199245 -0.06282141 0.16939615 -214.67441 0 562600 -214.67441 -214.67441 -0.0035387293 -0.012681114 -0.061140544 0.06320547 -214.67441 0 562700 -214.67441 -214.67441 0.001707554 0.0020460991 0.00074485812 0.0023317047 -214.67441 0 562800 -214.67441 -214.67441 -0.0011179684 -0.001699066 -0.00029660201 -0.0013582373 -214.67441 0 562872 -214.67441 -214.67441 -6.3413987e-05 0.00055776908 0.00028399449 -0.0010320055 -214.67441 0 Loop time of 23.6078 on 1 procs for 584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.674398126 -214.674411167 -214.674411167 Force two-norm initial, final = 0.0378443 3.78214e-06 Force max component initial, final = 0.0317711 3.21685e-06 Final line search alpha, max atom move = 1 3.21685e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.196 | 22.196 | 22.196 | 0.0 | 94.02 Neigh | 0.13825 | 0.13825 | 0.13825 | 0.0 | 0.59 Comm | 0.43019 | 0.43019 | 0.43019 | 0.0 | 1.82 Output | 0.020755 | 0.020755 | 0.020755 | 0.0 | 0.09 Modify | 0.0016036 | 0.0016036 | 0.0016036 | 0.0 | 0.01 Other | | 0.8213 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75030 ave 75030 max 75030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75030 Ave neighs/atom = 646.81 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 : 562872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562872 -214.68253 -214.68253 -3.0712219 11.757102 -1.2206534 -19.750114 -214.68253 0 562900 -214.68257 -214.68257 -1.9301242 1.0400277 -2.9065767 -3.9238235 -214.68257 0 563000 -214.68257 -214.68257 0.026040328 0.048279496 0.0076864538 0.022155035 -214.68257 0 563100 -214.68257 -214.68257 0.0049835475 0.0098422537 0.0040022101 0.0011061789 -214.68257 0 563200 -214.68257 -214.68257 0.0059001534 0.0044839585 0.0023705592 0.010845943 -214.68257 0 563300 -214.68257 -214.68257 -2.0815891e-05 0.00029492076 -0.00037456761 1.7199178e-05 -214.68257 0 563400 -214.68257 -214.68257 -2.549781e-08 5.5144394e-07 1.170653e-07 -7.4500266e-07 -214.68257 0 563500 -214.68257 -214.68257 -4.0352297e-10 -1.4046857e-10 2.5868295e-09 -3.6569298e-09 -214.68257 0 563600 -214.68257 -214.68257 -1.8474295e-09 -2.5232849e-09 -2.3151547e-09 -7.0384871e-10 -214.68257 0 563653 -214.68257 -214.68257 2.1033613e-09 2.1182103e-09 4.5810381e-09 -3.8916461e-10 -214.68257 0 Loop time of 31.755 on 1 procs for 781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.6825319 -214.682567842 -214.682567842 Force two-norm initial, final = 0.073152 1.60997e-11 Force max component initial, final = 0.0615642 1.42797e-11 Final line search alpha, max atom move = 1 1.42797e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.712 | 29.712 | 29.712 | 0.0 | 93.57 Neigh | 0.23623 | 0.23623 | 0.23623 | 0.0 | 0.74 Comm | 0.55062 | 0.55062 | 0.55062 | 0.0 | 1.73 Output | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.00 Modify | 0.022509 | 0.022509 | 0.022509 | 0.0 | 0.07 Other | | 1.233 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 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 : 563653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563653 -214.70246 -214.70246 -8.9943231 27.481695 -3.6963349 -50.76833 -214.70246 0 563700 -214.70265 -214.70265 1.0685995 -2.119306 9.2383905 -3.9132861 -214.70265 0 563800 -214.70266 -214.70266 0.24265937 0.17423652 0.44913002 0.10461156 -214.70266 0 563900 -214.70266 -214.70266 0.25074133 0.47287335 0.16506682 0.11428381 -214.70266 0 564000 -214.70266 -214.70266 0.24278628 0.23725905 0.2600294 0.23107038 -214.70266 0 564100 -214.70266 -214.70266 0.15788895 0.33334862 0.055333199 0.084985029 -214.70266 0 564200 -214.70266 -214.70266 0.004271504 -0.0091402402 0.032488861 -0.010534109 -214.70266 0 564300 -214.70266 -214.70266 0.013642809 0.06037681 -0.006924791 -0.012523592 -214.70266 0 564400 -214.70266 -214.70266 0.0004907859 -0.001661411 0.0033733652 -0.00023959647 -214.70266 0 564500 -214.70266 -214.70266 2.5445487e-06 -3.6156398e-06 -2.0843058e-06 1.3333592e-05 -214.70266 0 564600 -214.70266 -214.70266 5.8761886e-09 -5.453559e-08 5.9657179e-08 1.2506977e-08 -214.70266 0 564700 -214.70266 -214.70266 1.8696516e-09 1.2355845e-09 1.2426275e-09 3.130743e-09 -214.70266 0 564739 -214.70266 -214.70266 1.3429662e-09 5.0881486e-09 8.4512518e-09 -9.5105019e-09 -214.70266 0 Loop time of 44.3565 on 1 procs for 1086 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.702460727 -214.702656562 -214.702656562 Force two-norm initial, final = 0.183256 4.41369e-11 Force max component initial, final = 0.158249 2.96464e-11 Final line search alpha, max atom move = 1 2.96464e-11 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.358 | 41.358 | 41.358 | 0.0 | 93.24 Neigh | 0.35882 | 0.35882 | 0.35882 | 0.0 | 0.81 Comm | 0.73693 | 0.73693 | 0.73693 | 0.0 | 1.66 Output | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.00 Modify | 0.0031338 | 0.0031338 | 0.0031338 | 0.0 | 0.01 Other | | 1.899 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 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 : 564739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564739 -214.73358 -214.73358 -13.838025 42.727779 -5.5076132 -78.734241 -214.73358 0 564800 -214.73403 -214.73403 0.11226904 -0.2047129 0.021578649 0.51994138 -214.73403 0 564900 -214.73405 -214.73405 -0.23119385 -0.25602588 -0.20265913 -0.23489654 -214.73405 0 565000 -214.73405 -214.73405 -0.067049471 0.011012402 -0.056650871 -0.15550994 -214.73405 0 565100 -214.73405 -214.73405 0.01383641 0.041305355 -0.00076045342 0.00096432987 -214.73405 0 565145 -214.73405 -214.73405 -0.012376959 -0.01874332 -0.0048942102 -0.013493347 -214.73405 0 Loop time of 17.159 on 1 procs for 406 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.733584979 -214.734053887 -214.734053887 Force two-norm initial, final = 0.284237 8.1776e-05 Force max component initial, final = 0.245403 5.84057e-05 Final line search alpha, max atom move = 1 5.84057e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.553 | 15.553 | 15.553 | 0.0 | 90.64 Neigh | 0.61123 | 0.61123 | 0.61123 | 0.0 | 3.56 Comm | 0.28415 | 0.28415 | 0.28415 | 0.0 | 1.66 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0011103 | 0.0011103 | 0.0011103 | 0.0 | 0.01 Other | | 0.709 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 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 : 565145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565145 -214.77493 -214.77493 -18.037453 55.665248 -6.7633483 -103.01426 -214.77493 0 565200 -214.77571 -214.77571 -0.92897034 -0.005806925 -1.5661209 -1.2149832 -214.77571 0 565300 -214.77575 -214.77575 0.32193097 0.50955012 -0.19468585 0.65092864 -214.77575 0 565400 -214.77575 -214.77575 0.095948162 0.74833355 -0.51647778 0.055988716 -214.77575 0 565500 -214.77575 -214.77575 -0.079885594 -0.012509634 -0.04992744 -0.17721971 -214.77575 0 565600 -214.77575 -214.77575 0.0071672667 0.01013705 0.012817625 -0.0014528755 -214.77575 0 565633 -214.77575 -214.77575 -3.653206e-05 -0.00050189816 -0.0001173384 0.00050964038 -214.77575 0 Loop time of 20.9034 on 1 procs for 488 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.774930875 -214.775749108 -214.775749108 Force two-norm initial, final = 0.371489 2.97607e-06 Force max component initial, final = 0.321045 1.58847e-06 Final line search alpha, max atom move = 1 1.58847e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.822 | 18.822 | 18.822 | 0.0 | 90.04 Neigh | 0.98161 | 0.98161 | 0.98161 | 0.0 | 4.70 Comm | 0.4052 | 0.4052 | 0.4052 | 0.0 | 1.94 Output | 0.020714 | 0.020714 | 0.020714 | 0.0 | 0.10 Modify | 0.038069 | 0.038069 | 0.038069 | 0.0 | 0.18 Other | | 0.6362 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565633 -214.82502 -214.82502 -22.16159 65.600974 -7.8593703 -124.22637 -214.82502 0 565700 -214.82619 -214.82619 3.3338908 6.5993799 -2.4148378 5.8171304 -214.82619 0 565800 -214.82622 -214.82622 -0.59974967 -0.22906065 -1.1745574 -0.39563095 -214.82622 0 565900 -214.82622 -214.82622 -1.0329363 -0.14934045 -1.0703638 -1.8791046 -214.82622 0 566000 -214.82622 -214.82622 -0.023097455 -0.22943074 -0.72439724 0.88453562 -214.82622 0 566100 -214.82623 -214.82623 -0.022498804 -0.032220287 0.0045280409 -0.039804164 -214.82623 0 566200 -214.82623 -214.82623 0.00672309 0.0046635986 0.018365803 -0.0028601311 -214.82623 0 566281 -214.82623 -214.82623 0.0021679633 0.0027387748 0.002522824 0.001242291 -214.82623 0 Loop time of 27.0219 on 1 procs for 648 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.825022755 -214.826225087 -214.826225087 Force two-norm initial, final = 0.44562 1.22875e-05 Force max component initial, final = 0.387098 8.53075e-06 Final line search alpha, max atom move = 1 8.53075e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.382 | 24.382 | 24.382 | 0.0 | 90.23 Neigh | 0.89749 | 0.89749 | 0.89749 | 0.0 | 3.32 Comm | 0.49976 | 0.49976 | 0.49976 | 0.0 | 1.85 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.042533 | 0.042533 | 0.042533 | 0.0 | 0.16 Other | | 1.199 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566281 -214.88187 -214.88187 -24.550479 72.973059 -8.150845 -138.47365 -214.88187 0 566300 -214.88314 -214.88314 0.88239039 -24.500168 13.239671 13.907668 -214.88314 0 566400 -214.88339 -214.88339 -0.46255484 -0.20262389 -0.47665094 -0.7083897 -214.88339 0 566500 -214.88341 -214.88341 0.045975586 -0.54318459 -0.069879348 0.75099069 -214.88341 0 566600 -214.88341 -214.88341 0.053132204 -0.57428975 -0.16722468 0.90091103 -214.88341 0 566700 -214.88341 -214.88341 0.0021297018 0.30010182 -0.097668126 -0.19604459 -214.88341 0 566800 -214.88341 -214.88341 -0.00059791924 -0.0012689629 0.0016402321 -0.002165027 -214.88341 0 566900 -214.88341 -214.88341 -0.00030745076 -0.00035342885 -0.00048169785 -8.722558e-05 -214.88341 0 567000 -214.88341 -214.88341 -2.7683865e-07 -6.6150669e-07 5.3149779e-07 -7.0050704e-07 -214.88341 0 567100 -214.88341 -214.88341 7.9231519e-09 -5.9133318e-08 1.5889203e-07 -7.5989258e-08 -214.88341 0 567200 -214.88341 -214.88341 -4.562196e-08 -1.8317595e-08 -4.7543063e-08 -7.1005222e-08 -214.88341 0 567296 -214.88341 -214.88341 1.2987982e-10 -1.0942477e-10 6.0822104e-10 -1.0915681e-10 -214.88341 0 Loop time of 42.7821 on 1 procs for 1015 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.881874697 -214.883411721 -214.883411721 Force two-norm initial, final = 0.49648 3.17179e-12 Force max component initial, final = 0.431418 1.89477e-12 Final line search alpha, max atom move = 1 1.89477e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.856 | 38.856 | 38.856 | 0.0 | 90.82 Neigh | 1.3578 | 1.3578 | 1.3578 | 0.0 | 3.17 Comm | 0.88593 | 0.88593 | 0.88593 | 0.0 | 2.07 Output | 0.021043 | 0.021043 | 0.021043 | 0.0 | 0.05 Modify | 0.0028965 | 0.0028965 | 0.0028965 | 0.0 | 0.01 Other | | 1.658 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 126 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567296 -214.94282 -214.94282 -26.478926 75.701054 -7.9967982 -147.14103 -214.94282 0 567300 -214.94375 -214.94375 81.051136 146.36403 25.661176 71.128202 -214.94375 0 567400 -214.94453 -214.94453 -0.67929291 0.45265534 0.46357569 -2.9541098 -214.94453 0 567500 -214.94458 -214.94458 -0.079078455 -0.86856761 0.43478822 0.19654402 -214.94458 0 567600 -214.94458 -214.94458 -0.018409745 0.18445832 -0.12936372 -0.11032384 -214.94458 0 567700 -214.94458 -214.94458 -9.9722585e-05 0.0021383751 0.00077077001 -0.0032083128 -214.94458 0 567800 -214.94458 -214.94458 -0.00028108305 -0.0032459217 -5.4671615e-05 0.0024573442 -214.94458 0 567900 -214.94458 -214.94458 9.3696e-05 0.00036185328 9.8727333e-05 -0.00017949262 -214.94458 0 568000 -214.94458 -214.94458 2.6503186e-07 -2.7769048e-05 2.6609841e-05 1.9543028e-06 -214.94458 0 568100 -214.94458 -214.94458 2.8476583e-08 1.5500615e-07 9.3732563e-08 -1.6330896e-07 -214.94458 0 568200 -214.94458 -214.94458 -2.7744087e-09 -7.5627992e-09 5.1121095e-09 -5.8725362e-09 -214.94458 0 568256 -214.94458 -214.94458 4.0225931e-10 5.4270894e-10 3.6631835e-10 2.9775063e-10 -214.94458 0 Loop time of 40.6667 on 1 procs for 960 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 = -214.942816975 -214.944580735 -214.944580735 Force two-norm initial, final = 0.524782 3.06367e-12 Force max component initial, final = 0.458335 1.68966e-12 Final line search alpha, max atom move = 1 1.68966e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.98 | 36.98 | 36.98 | 0.0 | 90.94 Neigh | 1.3974 | 1.3974 | 1.3974 | 0.0 | 3.44 Comm | 0.63504 | 0.63504 | 0.63504 | 0.0 | 1.56 Output | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.00 Modify | 0.002743 | 0.002743 | 0.002743 | 0.0 | 0.01 Other | | 1.651 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74778 ave 74778 max 74778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74778 Ave neighs/atom = 644.638 Neighbor list builds = 124 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568256 -215.00455 -215.00455 -26.315992 74.07556 -6.1402438 -146.88329 -215.00455 0 568300 -215.00625 -215.00625 1.2911592 0.27545783 1.1564168 2.441603 -215.00625 0 568400 -215.00635 -215.00635 -0.38790567 1.0447289 -2.2459286 0.037482648 -215.00635 0 568500 -215.00636 -215.00636 0.11578872 -0.20936473 0.192691 0.3640399 -215.00636 0 568600 -215.00636 -215.00636 -0.26782664 -0.34147944 0.12378318 -0.58578364 -215.00636 0 568700 -215.00636 -215.00636 0.016515803 0.0080809178 0.080791988 -0.039325496 -215.00636 0 568800 -215.00636 -215.00636 -1.0811671e-05 -0.0045638923 0.0029953572 0.0015361 -215.00636 0 568817 -215.00636 -215.00636 -0.0004213739 -0.00048266743 -0.00037388108 -0.0004075732 -215.00636 0 Loop time of 23.9427 on 1 procs for 561 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.004553014 -215.006357119 -215.006357119 Force two-norm initial, final = 0.521582 2.60665e-06 Force max component initial, final = 0.457442 1.50243e-06 Final line search alpha, max atom move = 1 1.50243e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.419 | 21.419 | 21.419 | 0.0 | 89.46 Neigh | 1.1189 | 1.1189 | 1.1189 | 0.0 | 4.67 Comm | 0.45545 | 0.45545 | 0.45545 | 0.0 | 1.90 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0015826 | 0.0015826 | 0.0015826 | 0.0 | 0.01 Other | | 0.9473 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568817 -215.06317 -215.06317 -24.761498 66.579226 -3.4801908 -137.38353 -215.06317 0 568900 -215.06476 -215.06476 -3.3811185 4.5984258 -12.018784 -2.7229978 -215.06476 0 569000 -215.06479 -215.06479 0.018711709 0.49528262 0.35642621 -0.7955737 -215.06479 0 569100 -215.06479 -215.06479 0.28237335 0.36856885 0.50283105 -0.024279837 -215.06479 0 569200 -215.06479 -215.06479 -0.14093982 -0.41420052 0.23965177 -0.24827072 -215.06479 0 569300 -215.06479 -215.06479 0.0013365082 -0.010439817 -0.0033126239 0.017761965 -215.06479 0 569400 -215.06479 -215.06479 0.00020415365 -0.00025132071 0.0021321818 -0.0012684002 -215.06479 0 569443 -215.06479 -215.06479 -0.00044903833 -0.00022511816 -0.00054742322 -0.00057457359 -215.06479 0 Loop time of 26.4761 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.063169299 -215.06479028 -215.06479028 Force two-norm initial, final = 0.484046 2.71049e-06 Force max component initial, final = 0.427774 1.78943e-06 Final line search alpha, max atom move = 1 1.78943e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.718 | 23.718 | 23.718 | 0.0 | 89.58 Neigh | 0.98671 | 0.98671 | 0.98671 | 0.0 | 3.73 Comm | 0.54272 | 0.54272 | 0.54272 | 0.0 | 2.05 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.00 Modify | 0.0017445 | 0.0017445 | 0.0017445 | 0.0 | 0.01 Other | | 1.227 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569443 -215.1144 -215.1144 -21.402923 54.01122 0.52581347 -118.7458 -215.1144 0 569500 -215.11554 -215.11554 -3.341626 -5.2358662 -9.7489364 4.9599246 -215.11554 0 569600 -215.11563 -215.11563 -0.28559904 -0.43966569 0.14940178 -0.56653322 -215.11563 0 569700 -215.11563 -215.11563 -0.091135896 -0.31472908 0.10885899 -0.067537603 -215.11563 0 569800 -215.11563 -215.11563 -0.092597663 -0.42485106 0.28789604 -0.14083797 -215.11563 0 569900 -215.11563 -215.11563 0.030906109 0.063472875 0.063061753 -0.033816301 -215.11563 0 569935 -215.11563 -215.11563 -8.4413865e-05 -0.002139093 0.0015972614 0.00028858998 -215.11563 0 Loop time of 21.0652 on 1 procs for 492 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.114396305 -215.115631795 -215.115631795 Force two-norm initial, final = 0.413722 9.35794e-06 Force max component initial, final = 0.369677 6.6567e-06 Final line search alpha, max atom move = 1 6.6567e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.814 | 18.814 | 18.814 | 0.0 | 89.31 Neigh | 1.0801 | 1.0801 | 1.0801 | 0.0 | 5.13 Comm | 0.4794 | 0.4794 | 0.4794 | 0.0 | 2.28 Output | 0.020637 | 0.020637 | 0.020637 | 0.0 | 0.10 Modify | 0.021777 | 0.021777 | 0.021777 | 0.0 | 0.10 Other | | 0.6491 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569935 -215.15404 -215.15404 -16.29366 36.429142 5.5697072 -90.87983 -215.15404 0 570000 -215.15473 -215.15473 -7.6405906 -9.8826517 -9.6429937 -3.3961265 -215.15473 0 570100 -215.15477 -215.15477 -3.0983783 -1.9771146 -3.9744276 -3.3435928 -215.15477 0 570200 -215.15477 -215.15477 -0.53213437 -0.56914341 -0.055268813 -0.97199089 -215.15477 0 570300 -215.15477 -215.15477 -0.40592165 -0.028504691 -0.64818744 -0.54107281 -215.15477 0 570400 -215.15477 -215.15477 0.03508407 -0.06841987 0.2174978 -0.043825721 -215.15477 0 570500 -215.15477 -215.15477 0.097402101 0.04878561 0.064241103 0.17917959 -215.15477 0 570600 -215.15477 -215.15477 0.067181159 0.021277574 0.097668972 0.082596931 -215.15477 0 570700 -215.15477 -215.15477 0.017502228 0.0037012581 0.045188064 0.0036173629 -215.15477 0 570800 -215.15477 -215.15477 0.0015384814 0.00076503763 0.00045218593 0.0033982208 -215.15477 0 570900 -215.15477 -215.15477 -0.00068364662 -0.00031650349 0.00056799812 -0.0023024345 -215.15477 0 571000 -215.15477 -215.15477 -1.5141406e-06 -0.00051367993 0.00032652707 0.00018261044 -215.15477 0 571100 -215.15477 -215.15477 5.2404569e-08 -5.315662e-08 9.8252095e-08 1.1211823e-07 -215.15477 0 571200 -215.15477 -215.15477 1.807114e-09 -8.634797e-09 9.5089505e-11 1.3961049e-08 -215.15477 0 571248 -215.15477 -215.15477 -3.9849439e-09 -5.3007528e-09 -7.8979345e-09 1.2438555e-09 -215.15477 0 Loop time of 54.9932 on 1 procs for 1313 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.154037076 -215.15477498 -215.15477498 Force two-norm initial, final = 0.311305 3.53924e-11 Force max component initial, final = 0.282883 2.4582e-11 Final line search alpha, max atom move = 1 2.4582e-11 Iterations, force evaluations = 1313 2626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.879 | 49.879 | 49.879 | 0.0 | 90.70 Neigh | 1.6205 | 1.6205 | 1.6205 | 0.0 | 2.95 Comm | 0.85564 | 0.85564 | 0.85564 | 0.0 | 1.56 Output | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.00 Modify | 0.00368 | 0.00368 | 0.00368 | 0.0 | 0.01 Other | | 2.634 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 146 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571248 -215.17862 -215.17862 -10.296347 14.380107 11.072507 -56.341654 -215.17862 0 571300 -215.17889 -215.17889 -0.38649049 -1.026017 -0.94137939 0.80792492 -215.17889 0 571400 -215.1789 -215.1789 -0.35016458 -0.42760435 0.41288492 -1.0357743 -215.1789 0 571500 -215.17891 -215.17891 -0.21902659 -0.39740242 -0.20428904 -0.055388316 -215.17891 0 571600 -215.17891 -215.17891 -0.10528826 -0.39643554 0.035656723 0.044914035 -215.17891 0 571700 -215.17891 -215.17891 -0.1222679 -0.18285663 -0.11711919 -0.06682789 -215.17891 0 571800 -215.17891 -215.17891 -0.00090720269 -0.0036815137 -0.0010489067 0.0020088122 -215.17891 0 571900 -215.17891 -215.17891 -0.011418043 -0.013890324 -0.0081317024 -0.012232102 -215.17891 0 572000 -215.17891 -215.17891 -0.00054262723 -0.00084469785 -0.0005743056 -0.00020887825 -215.17891 0 572010 -215.17891 -215.17891 -7.1611313e-05 0.0030916316 0.0018313655 -0.005137831 -215.17891 0 Loop time of 31.4576 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.178618698 -215.178906704 -215.178906704 Force two-norm initial, final = 0.188162 1.96478e-05 Force max component initial, final = 0.175357 1.59924e-05 Final line search alpha, max atom move = 1 1.59924e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.252 | 29.252 | 29.252 | 0.0 | 92.99 Neigh | 0.52678 | 0.52678 | 0.52678 | 0.0 | 1.67 Comm | 0.49988 | 0.49988 | 0.49988 | 0.0 | 1.59 Output | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.00 Modify | 0.0021234 | 0.0021234 | 0.0021234 | 0.0 | 0.01 Other | | 1.176 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 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 : 572010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572010 -215.1861 -215.1861 -2.7532095 -9.5325205 17.273542 -16.00065 -215.1861 0 572100 -215.18613 -215.18613 -0.49141928 -0.064821678 -0.85302102 -0.55641514 -215.18613 0 572200 -215.18613 -215.18613 -0.26701151 -0.10368204 -0.36188974 -0.33546275 -215.18613 0 572300 -215.18613 -215.18613 0.011065811 0.030168667 0.17908028 -0.17605151 -215.18613 0 572400 -215.18613 -215.18613 0.1537012 0.030586902 0.25884186 0.17167483 -215.18613 0 572500 -215.18613 -215.18613 -0.00067595874 -0.00011742607 -0.0028116249 0.00090117476 -215.18613 0 572600 -215.18613 -215.18613 -0.0045387171 -0.0010338198 -0.0064915239 -0.0060908075 -215.18613 0 572700 -215.18613 -215.18613 -0.00042225159 0.0012723598 -0.00056883268 -0.0019702819 -215.18613 0 572800 -215.18613 -215.18613 -8.1905533e-07 -5.2858617e-07 -9.877705e-07 -9.4080932e-07 -215.18613 0 572843 -215.18613 -215.18613 2.954935e-08 9.8135059e-09 1.9278352e-07 -1.1394898e-07 -215.18613 0 Loop time of 33.8978 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.186097267 -215.18613424 -215.18613424 Force two-norm initial, final = 0.0802064 7.40708e-10 Force max component initial, final = 0.0537582 5.99923e-10 Final line search alpha, max atom move = 1 5.99923e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.862 | 31.862 | 31.862 | 0.0 | 93.99 Neigh | 0.24085 | 0.24085 | 0.24085 | 0.0 | 0.71 Comm | 0.46752 | 0.46752 | 0.46752 | 0.0 | 1.38 Output | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.00 Modify | 0.0022724 | 0.0022724 | 0.0022724 | 0.0 | 0.01 Other | | 1.325 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 572843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572843 -215.17636 -215.17636 3.7616582 -33.999162 22.544473 22.739663 -215.17636 0 572900 -215.17643 -215.17643 -0.040834147 0.20856816 -0.5347902 0.2037196 -215.17643 0 573000 -215.17643 -215.17643 0.14414927 -0.30073928 0.22466585 0.50852123 -215.17643 0 573100 -215.17643 -215.17643 0.012444812 0.0021692028 -0.02819981 0.063365043 -215.17643 0 573200 -215.17643 -215.17643 0.00028869097 0.018777032 -0.018225453 0.00031449426 -215.17643 0 573241 -215.17643 -215.17643 1.1509192e-05 -0.0032178357 7.3954656e-05 0.0031784086 -215.17643 0 Loop time of 16.3442 on 1 procs for 398 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.17636163 -215.176430418 -215.176430418 Force two-norm initial, final = 0.146365 1.43338e-05 Force max component initial, final = 0.105809 1.00161e-05 Final line search alpha, max atom move = 1 1.00161e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.213 | 15.213 | 15.213 | 0.0 | 93.08 Neigh | 0.17968 | 0.17968 | 0.17968 | 0.0 | 1.10 Comm | 0.24704 | 0.24704 | 0.24704 | 0.0 | 1.51 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 0.01 Other | | 0.7028 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 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 : 573241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573241 -215.15129 -215.15129 10.689947 -54.33152 27.336328 59.065031 -215.15129 0 573300 -215.15161 -215.15161 -0.82895566 -3.8047416 0.46178179 0.85609277 -215.15161 0 573400 -215.15163 -215.15163 0.24974741 0.70797712 -0.25371197 0.29497709 -215.15163 0 573500 -215.15163 -215.15163 -0.0043874174 0.028184858 -0.014393346 -0.026953764 -215.15163 0 573600 -215.15163 -215.15163 0.032354362 0.025116372 0.027367662 0.044579052 -215.15163 0 573700 -215.15163 -215.15163 4.1880901e-05 7.0106835e-06 0.00015296761 -3.4335587e-05 -215.15163 0 573800 -215.15163 -215.15163 8.3679949e-06 6.7416193e-06 -1.280207e-05 3.1164435e-05 -215.15163 0 573900 -215.15163 -215.15163 2.6109077e-07 -1.5401446e-06 -2.4743933e-06 4.7978103e-06 -215.15163 0 574000 -215.15163 -215.15163 -1.2271573e-09 -6.364326e-09 -8.4344577e-09 1.1117312e-08 -215.15163 0 574100 -215.15163 -215.15163 5.0575806e-09 1.8510233e-08 -8.5858033e-10 -2.478911e-09 -215.15163 0 574152 -215.15163 -215.15163 2.6554076e-10 1.9615054e-10 6.3012701e-10 -2.9655269e-11 -215.15163 0 Loop time of 37.5039 on 1 procs for 911 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.151293044 -215.151628496 -215.151628496 Force two-norm initial, final = 0.266926 2.42439e-12 Force max component initial, final = 0.183822 1.96092e-12 Final line search alpha, max atom move = 1 1.96092e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.395 | 34.395 | 34.395 | 0.0 | 91.71 Neigh | 0.72256 | 0.72256 | 0.72256 | 0.0 | 1.93 Comm | 0.67193 | 0.67193 | 0.67193 | 0.0 | 1.79 Output | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.00 Modify | 0.0024705 | 0.0024705 | 0.0024705 | 0.0 | 0.01 Other | | 1.712 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 55 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574152 -215.11428 -215.11428 15.717003 -70.577292 29.79996 87.92834 -215.11428 0 574200 -215.11494 -215.11494 10.84027 0.27994222 17.316484 14.924385 -215.11494 0 574300 -215.11498 -215.11498 0.88154087 1.428693 0.42680971 0.78911988 -215.11498 0 574400 -215.11498 -215.11498 -0.89048016 -0.78862064 -0.88208589 -1.000734 -215.11498 0 574500 -215.11498 -215.11498 0.02021133 0.30887222 -0.25955268 0.011314457 -215.11498 0 574600 -215.11498 -215.11498 -0.071327974 0.066956782 -0.150067 -0.1308737 -215.11498 0 574700 -215.11498 -215.11498 -0.017109262 0.014697241 -0.033028774 -0.032996254 -215.11498 0 574800 -215.11498 -215.11498 -0.00087876988 -0.0015239678 0.00086145469 -0.0019737965 -215.11498 0 574900 -215.11498 -215.11498 -3.9976803e-06 -0.00088224037 -0.00104816 0.0019184073 -215.11498 0 575000 -215.11498 -215.11498 8.8878533e-09 -2.2209832e-06 2.5338249e-06 -2.8617813e-07 -215.11498 0 575059 -215.11498 -215.11498 -1.4442371e-08 -3.9577647e-08 -4.7172222e-08 4.3422757e-08 -215.11498 0 Loop time of 37.4431 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 = -215.114281752 -215.114980549 -215.114980549 Force two-norm initial, final = 0.367799 2.59575e-10 Force max component initial, final = 0.273668 1.46809e-10 Final line search alpha, max atom move = 1 1.46809e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.576 | 34.576 | 34.576 | 0.0 | 92.34 Neigh | 0.6151 | 0.6151 | 0.6151 | 0.0 | 1.64 Comm | 0.67232 | 0.67232 | 0.67232 | 0.0 | 1.80 Output | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.00 Modify | 0.0024469 | 0.0024469 | 0.0024469 | 0.0 | 0.01 Other | | 1.577 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74842 ave 74842 max 74842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74842 Ave neighs/atom = 645.19 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 : 575059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575059 -215.06955 -215.06955 19.689827 -80.567748 31.125646 108.51158 -215.06955 0 575100 -215.0705 -215.0705 -3.9388647 -1.2582379 -5.2848725 -5.2734835 -215.0705 0 575200 -215.07055 -215.07055 -0.088810389 -0.70641234 0.48183946 -0.041858292 -215.07055 0 575300 -215.07056 -215.07056 -0.36707929 -0.8651201 -0.03370471 -0.20241306 -215.07056 0 575400 -215.07056 -215.07056 -0.045476714 0.22824287 -0.90636603 0.54169302 -215.07056 0 575500 -215.07056 -215.07056 0.0080448357 0.010851417 0.0021131777 0.011169912 -215.07056 0 575600 -215.07056 -215.07056 0.0045508043 0.0056839708 0.0019076184 0.0060608238 -215.07056 0 575700 -215.07056 -215.07056 -0.00041174921 -0.00064145404 0.00023616617 -0.00082995975 -215.07056 0 575800 -215.07056 -215.07056 5.1163381e-05 0.00053891121 -2.6924023e-05 -0.00035849704 -215.07056 0 575900 -215.07056 -215.07056 -9.9634799e-09 -1.8188772e-07 1.82638e-07 -3.0640713e-08 -215.07056 0 575928 -215.07056 -215.07056 -9.3037558e-09 -9.6475222e-09 -3.4052603e-09 -1.4858485e-08 -215.07056 0 Loop time of 36.0179 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.069546361 -215.070557435 -215.070557435 Force two-norm initial, final = 0.437699 9.14983e-11 Force max component initial, final = 0.337766 4.62428e-11 Final line search alpha, max atom move = 1 4.62428e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.23 | 33.23 | 33.23 | 0.0 | 92.26 Neigh | 0.82233 | 0.82233 | 0.82233 | 0.0 | 2.28 Comm | 0.68263 | 0.68263 | 0.68263 | 0.0 | 1.90 Output | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.00 Modify | 0.022909 | 0.022909 | 0.022909 | 0.0 | 0.06 Other | | 1.26 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74702 ave 74702 max 74702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74702 Ave neighs/atom = 643.983 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 : 575928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575928 -215.0214 -215.0214 21.421513 -84.237538 30.465889 118.03619 -215.0214 0 576000 -215.0225 -215.0225 0.86591887 -9.8066687 5.5510404 6.8533849 -215.0225 0 576100 -215.02256 -215.02256 0.021480386 -0.9440146 0.67458177 0.33387398 -215.02256 0 576200 -215.02256 -215.02256 -0.035916876 0.032587556 0.00825959 -0.14859777 -215.02256 0 576300 -215.02256 -215.02256 -0.035984301 -0.19028356 -0.012055877 0.094386531 -215.02256 0 576400 -215.02256 -215.02256 0.0002655975 -0.00026764975 0.0011411285 -7.6686304e-05 -215.02256 0 576500 -215.02256 -215.02256 -0.00028853902 -0.00047983914 -0.00024669896 -0.00013907895 -215.02256 0 576600 -215.02256 -215.02256 -2.1415849e-08 -6.8825551e-09 5.1005328e-07 -5.6741827e-07 -215.02256 0 576622 -215.02256 -215.02256 1.3749491e-07 -1.885492e-07 1.0487892e-07 4.96155e-07 -215.02256 0 Loop time of 29.1235 on 1 procs for 694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.021395343 -215.022558528 -215.022558528 Force two-norm initial, final = 0.46788 1.69762e-09 Force max component initial, final = 0.367462 1.54433e-09 Final line search alpha, max atom move = 1 1.54433e-09 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.293 | 26.293 | 26.293 | 0.0 | 90.28 Neigh | 1.0025 | 1.0025 | 1.0025 | 0.0 | 3.44 Comm | 0.55116 | 0.55116 | 0.55116 | 0.0 | 1.89 Output | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.00 Modify | 0.0018823 | 0.0018823 | 0.0018823 | 0.0 | 0.01 Other | | 1.275 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576622 -214.97375 -214.97375 21.366089 -82.751076 28.396302 118.45304 -214.97375 0 576700 -214.97486 -214.97486 -7.9657559 -10.493463 -4.1874292 -9.2163755 -214.97486 0 576800 -214.97488 -214.97488 0.43439219 -0.08925146 0.54253311 0.84989493 -214.97488 0 576900 -214.97489 -214.97489 -0.30099066 -0.71023095 0.0041699466 -0.19691099 -214.97489 0 577000 -214.97489 -214.97489 -0.3167828 -0.22169999 -0.63569963 -0.092948792 -214.97489 0 577100 -214.97489 -214.97489 0.079469406 0.087810243 0.06633457 0.084263407 -214.97489 0 577200 -214.97489 -214.97489 -0.00035623345 3.3779252e-05 0.0011690569 -0.0022715365 -214.97489 0 577300 -214.97489 -214.97489 -0.0021789849 -0.0039815972 -0.0029187216 0.00036336412 -214.97489 0 577400 -214.97489 -214.97489 -0.00030107604 -0.00029859856 -0.0003129041 -0.00029172546 -214.97489 0 577500 -214.97489 -214.97489 5.9430062e-08 7.6219714e-08 -4.046736e-08 1.4253783e-07 -214.97489 0 577600 -214.97489 -214.97489 7.1851061e-10 1.1540517e-09 -9.548121e-10 1.9562922e-09 -214.97489 0 577628 -214.97489 -214.97489 1.2142547e-09 8.224527e-10 2.3685011e-09 4.5181027e-10 -214.97489 0 Loop time of 41.2947 on 1 procs for 1006 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.973747853 -214.974886323 -214.974886323 Force two-norm initial, final = 0.465055 8.69195e-12 Force max component initial, final = 0.368813 7.37444e-12 Final line search alpha, max atom move = 1 7.37444e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.155 | 38.155 | 38.155 | 0.0 | 92.40 Neigh | 0.66358 | 0.66358 | 0.66358 | 0.0 | 1.61 Comm | 0.69259 | 0.69259 | 0.69259 | 0.0 | 1.68 Output | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.00 Modify | 0.0027676 | 0.0027676 | 0.0027676 | 0.0 | 0.01 Other | | 1.78 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74710 ave 74710 max 74710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74710 Ave neighs/atom = 644.052 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577628 -214.92992 -214.92992 19.393811 -75.634309 24.87657 108.93917 -214.92992 0 577700 -214.93084 -214.93084 -4.7452525 -9.0421797 -3.0807249 -2.1128528 -214.93084 0 577800 -214.93088 -214.93088 -0.71598452 -0.906775 -0.56620566 -0.6749729 -214.93088 0 577900 -214.93088 -214.93088 0.051579417 0.23208513 0.22965956 -0.30700644 -214.93088 0 578000 -214.93088 -214.93088 0.0054045986 0.0015372309 -0.016712761 0.031389325 -214.93088 0 578100 -214.93088 -214.93088 -0.0025079972 -0.00023905025 0.018244729 -0.02552967 -214.93088 0 578200 -214.93088 -214.93088 9.4512062e-05 0.00010778628 8.287316e-05 9.2876745e-05 -214.93088 0 578300 -214.93088 -214.93088 2.3081086e-05 3.4128828e-05 1.3567209e-05 2.1547223e-05 -214.93088 0 578400 -214.93088 -214.93088 -2.7052013e-08 -1.906232e-07 -7.2239501e-08 1.8170666e-07 -214.93088 0 578500 -214.93088 -214.93088 -1.527509e-08 -5.699666e-09 -9.2027193e-09 -3.0922883e-08 -214.93088 0 578509 -214.93088 -214.93088 1.3968989e-08 8.4872628e-09 3.1949456e-08 1.4702469e-09 -214.93088 0 Loop time of 36.6357 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.929921794 -214.930877796 -214.930877796 Force two-norm initial, final = 0.426283 1.06743e-10 Force max component initial, final = 0.339241 9.94918e-11 Final line search alpha, max atom move = 1 9.94918e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.418 | 33.418 | 33.418 | 0.0 | 91.22 Neigh | 1.0893 | 1.0893 | 1.0893 | 0.0 | 2.97 Comm | 0.61263 | 0.61263 | 0.61263 | 0.0 | 1.67 Output | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.00 Modify | 0.043291 | 0.043291 | 0.043291 | 0.0 | 0.12 Other | | 1.472 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74690 ave 74690 max 74690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74690 Ave neighs/atom = 643.879 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578509 -214.89249 -214.89249 17.004298 -63.944735 20.827173 94.130457 -214.89249 0 578600 -214.89318 -214.89318 1.6074147 2.3238581 0.30604775 2.1923383 -214.89318 0 578700 -214.89319 -214.89319 -0.084114953 -0.37265302 0.73367376 -0.61336559 -214.89319 0 578800 -214.89319 -214.89319 -0.35525409 -0.06579239 -1.2687098 0.26873991 -214.89319 0 578900 -214.89319 -214.89319 -0.28626325 -0.1837859 -0.18680981 -0.48819404 -214.89319 0 579000 -214.89319 -214.89319 0.26234574 0.37987254 0.4341571 -0.02699244 -214.89319 0 579100 -214.89319 -214.89319 0.0071638816 -0.0016996755 -0.070465313 0.093656633 -214.89319 0 579200 -214.89319 -214.89319 -0.077021402 -0.072505783 -0.058070377 -0.10048805 -214.89319 0 579300 -214.89319 -214.89319 -0.00091782231 0.0001244778 -0.0032764488 0.00039850403 -214.89319 0 579400 -214.89319 -214.89319 -6.1257875e-05 1.5411936e-05 -0.0001804215 -1.8764062e-05 -214.89319 0 579500 -214.89319 -214.89319 -3.9150853e-07 4.3801493e-06 -9.3671754e-07 -4.6179574e-06 -214.89319 0 579538 -214.89319 -214.89319 -1.91475e-07 -1.9373215e-07 -2.7894436e-07 -1.0174848e-07 -214.89319 0 Loop time of 42.1947 on 1 procs for 1029 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.892492674 -214.893192818 -214.893192818 Force two-norm initial, final = 0.365511 1.15826e-09 Force max component initial, final = 0.293166 8.68771e-10 Final line search alpha, max atom move = 1 8.68771e-10 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.042 | 39.042 | 39.042 | 0.0 | 92.53 Neigh | 0.67159 | 0.67159 | 0.67159 | 0.0 | 1.59 Comm | 0.6245 | 0.6245 | 0.6245 | 0.0 | 1.48 Output | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.00 Modify | 0.0029378 | 0.0029378 | 0.0029378 | 0.0 | 0.01 Other | | 1.853 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74662 ave 74662 max 74662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74662 Ave neighs/atom = 643.638 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579538 -214.86343 -214.86343 13.136026 -49.810359 15.822815 73.395621 -214.86343 0 579600 -214.86384 -214.86384 0.89210098 0.44485085 0.10318926 2.1282628 -214.86384 0 579700 -214.86385 -214.86385 -0.14888857 0.61306971 0.27071366 -1.3304491 -214.86385 0 579800 -214.86385 -214.86385 0.48498092 0.79768301 0.42763062 0.22962914 -214.86385 0 579900 -214.86386 -214.86386 0.88650188 2.0437214 0.93250941 -0.31672518 -214.86386 0 580000 -214.86386 -214.86386 0.0038751732 0.053758074 0.12653218 -0.16866474 -214.86386 0 580100 -214.86386 -214.86386 -0.011604798 -0.051289809 -0.099663697 0.11613911 -214.86386 0 580200 -214.86386 -214.86386 -0.0099087444 0.0093812448 -0.0038707546 -0.035236723 -214.86386 0 580300 -214.86386 -214.86386 0.031938894 0.026738103 0.037480902 0.031597676 -214.86386 0 580400 -214.86386 -214.86386 2.0643052e-05 -6.5072042e-05 0.00065078728 -0.00052378608 -214.86386 0 580500 -214.86386 -214.86386 6.6658308e-05 9.2115284e-05 5.3800063e-05 5.4059578e-05 -214.86386 0 580563 -214.86386 -214.86386 -2.0631818e-07 -2.7522964e-07 -3.0133405e-07 -4.2390845e-08 -214.86386 0 Loop time of 42.0997 on 1 procs for 1025 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.863433604 -214.863856282 -214.863856282 Force two-norm initial, final = 0.284708 1.68742e-09 Force max component initial, final = 0.228616 9.38619e-10 Final line search alpha, max atom move = 1 9.38619e-10 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.921 | 38.921 | 38.921 | 0.0 | 92.45 Neigh | 0.7129 | 0.7129 | 0.7129 | 0.0 | 1.69 Comm | 0.77198 | 0.77198 | 0.77198 | 0.0 | 1.83 Output | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.00 Modify | 0.02318 | 0.02318 | 0.02318 | 0.0 | 0.06 Other | | 1.67 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580563 -214.84407 -214.84407 8.3515923 -33.499933 10.095183 48.459527 -214.84407 0 580600 -214.84425 -214.84425 0.52281109 2.6081797 0.65165424 -1.6914007 -214.84425 0 580700 -214.84426 -214.84426 0.32400472 0.64161501 0.25962381 0.070775344 -214.84426 0 580800 -214.84426 -214.84426 0.017432271 0.049709509 -0.02542619 0.028013494 -214.84426 0 580900 -214.84426 -214.84426 0.0050305434 -0.054479717 0.080077254 -0.010505907 -214.84426 0 581000 -214.84426 -214.84426 0.00030172077 0.00019326113 -0.00067851541 0.0013904166 -214.84426 0 581100 -214.84426 -214.84426 4.3952137e-06 0.00011735354 -0.00018565507 8.1487181e-05 -214.84426 0 581200 -214.84426 -214.84426 -1.0628139e-05 -1.402123e-05 -5.3731298e-06 -1.2490057e-05 -214.84426 0 581300 -214.84426 -214.84426 2.5704094e-08 -2.558646e-07 3.9484634e-07 -6.1869465e-08 -214.84426 0 581400 -214.84426 -214.84426 1.6573048e-10 -5.6866512e-10 1.3926633e-10 9.2659022e-10 -214.84426 0 581480 -214.84426 -214.84426 -4.6348626e-10 -1.9826318e-10 -2.8679249e-10 -9.054031e-10 -214.84426 0 Loop time of 37.4481 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 = -214.844073608 -214.844262419 -214.844262419 Force two-norm initial, final = 0.18893 3.40323e-12 Force max component initial, final = 0.150958 2.8203e-12 Final line search alpha, max atom move = 1 2.8203e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.698 | 34.698 | 34.698 | 0.0 | 92.66 Neigh | 0.63072 | 0.63072 | 0.63072 | 0.0 | 1.68 Comm | 0.50568 | 0.50568 | 0.50568 | 0.0 | 1.35 Output | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.00 Modify | 0.022905 | 0.022905 | 0.022905 | 0.0 | 0.06 Other | | 1.59 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9585 ave 9585 max 9585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74702 ave 74702 max 74702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74702 Ave neighs/atom = 643.983 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581480 -214.83524 -214.83524 4.0703781 -15.312847 4.8983481 22.625633 -214.83524 0 581500 -214.83528 -214.83528 -0.070297141 -1.0789604 -2.1106519 2.9787208 -214.83528 0 581600 -214.83529 -214.83529 0.07344659 0.14387478 0.039564408 0.036900583 -214.83529 0 581700 -214.83529 -214.83529 0.13023403 0.066282416 0.27463575 0.049783933 -214.83529 0 581800 -214.83529 -214.83529 0.032374032 0.063130068 0.01255827 0.021433759 -214.83529 0 581900 -214.83529 -214.83529 3.1911793e-05 0.0003566326 -0.00039311655 0.00013221933 -214.83529 0 582000 -214.83529 -214.83529 3.3624534e-07 5.4431514e-07 3.0768882e-07 1.5673207e-07 -214.83529 0 582100 -214.83529 -214.83529 2.1178507e-08 4.1243964e-08 3.9184533e-08 -1.6892976e-08 -214.83529 0 582200 -214.83529 -214.83529 -5.9868225e-10 -1.6650996e-09 9.0607239e-10 -1.0370195e-09 -214.83529 0 582300 -214.83529 -214.83529 1.3161739e-10 -2.4588311e-10 -1.0687632e-10 7.476116e-10 -214.83529 0 582315 -214.83529 -214.83529 -1.0826625e-09 -2.7148142e-10 -1.0343749e-09 -1.9421312e-09 -214.83529 0 Loop time of 33.7383 on 1 procs for 835 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.835243849 -214.835287362 -214.835287362 Force two-norm initial, final = 0.0878153 8.47781e-12 Force max component initial, final = 0.0704865 6.05024e-12 Final line search alpha, max atom move = 1 6.05024e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.533 | 31.533 | 31.533 | 0.0 | 93.46 Neigh | 0.1915 | 0.1915 | 0.1915 | 0.0 | 0.57 Comm | 0.59824 | 0.59824 | 0.59824 | 0.0 | 1.77 Output | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.00 Modify | 0.022713 | 0.022713 | 0.022713 | 0.0 | 0.07 Other | | 1.393 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9595 ave 9595 max 9595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582315 -214.83729 -214.83729 -1.0918143 2.9486354 -1.0945522 -5.1295261 -214.83729 0 582400 -214.8373 -214.8373 -0.085111798 -0.70291369 0.23124035 0.21633795 -214.8373 0 582500 -214.8373 -214.8373 0.085508718 0.02045262 0.13994194 0.096131594 -214.8373 0 582600 -214.8373 -214.8373 0.25850933 0.060926937 0.4390494 0.27555164 -214.8373 0 582700 -214.8373 -214.8373 2.0158411e-07 1.990809e-05 -8.2050454e-05 6.2747117e-05 -214.8373 0 582800 -214.8373 -214.8373 1.1833394e-06 2.2385955e-06 -1.1407712e-06 2.4521938e-06 -214.8373 0 582863 -214.8373 -214.8373 -6.0192116e-07 -6.3354203e-07 -5.18675e-07 -6.5354644e-07 -214.8373 0 Loop time of 22.0829 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.837291294 -214.83729782 -214.83729782 Force two-norm initial, final = 0.0196706 3.32084e-09 Force max component initial, final = 0.0159807 2.03609e-09 Final line search alpha, max atom move = 1 2.03609e-09 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.764 | 20.764 | 20.764 | 0.0 | 94.03 Neigh | 0.089514 | 0.089514 | 0.089514 | 0.0 | 0.41 Comm | 0.31875 | 0.31875 | 0.31875 | 0.0 | 1.44 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.021934 | 0.021934 | 0.021934 | 0.0 | 0.10 Other | | 0.8883 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9573 ave 9573 max 9573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 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 : 582863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582863 -214.85014 -214.85014 -5.6267756 21.473264 -6.4129165 -31.940674 -214.85014 0 582900 -214.85022 -214.85022 1.3869109 2.1880645 2.8133921 -0.84072387 -214.85022 0 583000 -214.85023 -214.85023 0.17467956 0.17240462 -0.17468057 0.52631465 -214.85023 0 583100 -214.85023 -214.85023 0.035403987 0.049940787 0.1158715 -0.059600329 -214.85023 0 583200 -214.85023 -214.85023 0.0029338336 0.0046704271 0.0032458549 0.00088521894 -214.85023 0 583300 -214.85023 -214.85023 5.0611191e-07 2.2211436e-06 -2.0179161e-06 1.3151083e-06 -214.85023 0 583400 -214.85023 -214.85023 -2.7608138e-08 -1.3644004e-08 -4.2360629e-08 -2.6819782e-08 -214.85023 0 583500 -214.85023 -214.85023 1.5514157e-13 1.3936048e-09 -1.6919328e-09 2.9879338e-10 -214.85023 0 583600 -214.85023 -214.85023 -4.8275672e-10 -7.7826985e-10 2.0343816e-09 -2.7043819e-09 -214.85023 0 583700 -214.85023 -214.85023 4.4387137e-10 3.7329048e-09 -2.5421609e-09 1.4087027e-10 -214.85023 0 583746 -214.85023 -214.85023 -3.5326806e-10 -1.7722727e-10 -3.7012416e-10 -5.1245275e-10 -214.85023 0 Loop time of 35.8049 on 1 procs for 883 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.850142114 -214.85022594 -214.85022594 Force two-norm initial, final = 0.123383 2.1459e-12 Force max component initial, final = 0.0995082 1.59656e-12 Final line search alpha, max atom move = 1 1.59656e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.383 | 33.383 | 33.383 | 0.0 | 93.24 Neigh | 0.22738 | 0.22738 | 0.22738 | 0.0 | 0.64 Comm | 0.80312 | 0.80312 | 0.80312 | 0.0 | 2.24 Output | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.00 Modify | 0.0024388 | 0.0024388 | 0.0024388 | 0.0 | 0.01 Other | | 1.389 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 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 : 583746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583746 -214.87326 -214.87326 -10.096015 38.828428 -12.334172 -56.782301 -214.87326 0 583800 -214.87351 -214.87351 -0.50841171 -0.61891401 -0.52382135 -0.38249976 -214.87351 0 583900 -214.87352 -214.87352 -0.32297392 -0.32451388 -0.16785064 -0.47655724 -214.87352 0 584000 -214.87352 -214.87352 -0.28611954 -0.38899554 -0.046316783 -0.4230463 -214.87352 0 584100 -214.87352 -214.87352 -0.24004865 -0.10327862 -0.45460786 -0.16225948 -214.87352 0 584200 -214.87352 -214.87352 0.019822339 0.014911148 0.020859791 0.023696078 -214.87352 0 584300 -214.87352 -214.87352 0.0033616803 0.0049379111 0.0080271079 -0.002879978 -214.87352 0 584400 -214.87352 -214.87352 0.00087022408 0.00085189278 -0.0012578065 0.003016586 -214.87352 0 584500 -214.87352 -214.87352 -5.0326371e-06 -2.3128918e-05 -0.00010415402 0.00011218503 -214.87352 0 584600 -214.87352 -214.87352 -1.3626295e-06 9.6379293e-07 -1.5327249e-06 -3.5189565e-06 -214.87352 0 584700 -214.87352 -214.87352 4.3984828e-08 -1.6502829e-07 1.7078234e-07 1.2620043e-07 -214.87352 0 584800 -214.87352 -214.87352 -4.3862142e-10 -5.8241294e-10 -1.6743472e-09 9.4089587e-10 -214.87352 0 584882 -214.87352 -214.87352 -2.1383568e-09 -5.3555671e-09 -2.9362057e-09 1.8767024e-09 -214.87352 0 Loop time of 46.1238 on 1 procs for 1136 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.873257511 -214.873518946 -214.873518946 Force two-norm initial, final = 0.220867 2.06006e-11 Force max component initial, final = 0.176893 1.66806e-11 Final line search alpha, max atom move = 1 1.66806e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.196 | 43.196 | 43.196 | 0.0 | 93.65 Neigh | 0.31336 | 0.31336 | 0.31336 | 0.0 | 0.68 Comm | 0.61653 | 0.61653 | 0.61653 | 0.0 | 1.34 Output | 0.021018 | 0.021018 | 0.021018 | 0.0 | 0.05 Modify | 0.0032508 | 0.0032508 | 0.0032508 | 0.0 | 0.01 Other | | 1.974 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74718 ave 74718 max 74718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74718 Ave neighs/atom = 644.121 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 : 584882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584882 -214.90561 -214.90561 -14.029592 53.920629 -16.652158 -79.357248 -214.90561 0 584900 -214.90602 -214.90602 4.137855 7.3732204 2.2017214 2.8386234 -214.90602 0 585000 -214.90611 -214.90611 -0.16115296 -1.4936609 0.36338914 0.64681289 -214.90611 0 585100 -214.90612 -214.90612 -0.077020994 -0.11564565 0.0067570078 -0.12217433 -214.90612 0 585200 -214.90612 -214.90612 -0.031355264 -0.025373415 -0.10361776 0.03492538 -214.90612 0 585300 -214.90612 -214.90612 -0.0041613479 0.0065144561 -0.013401691 -0.0055968088 -214.90612 0 585400 -214.90612 -214.90612 -0.00010926612 -0.0012436503 0.000855875 5.9976908e-05 -214.90612 0 585500 -214.90612 -214.90612 0.00013415779 0.00016677964 0.00068319203 -0.00044749832 -214.90612 0 585516 -214.90612 -214.90612 0.00017528711 5.2896915e-05 0.00017577676 0.00029718767 -214.90612 0 Loop time of 26.3319 on 1 procs for 634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.905605475 -214.906115358 -214.906115358 Force two-norm initial, final = 0.307678 1.12852e-06 Force max component initial, final = 0.247201 9.25841e-07 Final line search alpha, max atom move = 1 9.25841e-07 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.265 | 24.265 | 24.265 | 0.0 | 92.15 Neigh | 0.65961 | 0.65961 | 0.65961 | 0.0 | 2.50 Comm | 0.43362 | 0.43362 | 0.43362 | 0.0 | 1.65 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.0017598 | 0.0017598 | 0.0017598 | 0.0 | 0.01 Other | | 0.9716 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74698 ave 74698 max 74698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74698 Ave neighs/atom = 643.948 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585516 -214.94563 -214.94563 -17.545212 66.127551 -21.899298 -96.86389 -214.94563 0 585600 -214.9464 -214.9464 0.45532866 0.53007059 0.64803982 0.18787555 -214.9464 0 585700 -214.94641 -214.94641 0.058071122 0.034433195 0.10467425 0.035105925 -214.94641 0 585800 -214.94641 -214.94641 -0.078232589 -0.27542084 0.056113174 -0.015390099 -214.94641 0 585900 -214.94641 -214.94641 -0.0013778056 -0.0017320576 -0.0012574685 -0.0011438906 -214.94641 0 586000 -214.94641 -214.94641 0.000287617 8.0354368e-05 -7.0614759e-05 0.00085311139 -214.94641 0 586021 -214.94641 -214.94641 -3.3414234e-06 3.8397534e-06 3.2967789e-05 -4.6831812e-05 -214.94641 0 Loop time of 21.1559 on 1 procs for 505 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.945628825 -214.946405342 -214.946405342 Force two-norm initial, final = 0.376966 2.3122e-07 Force max component initial, final = 0.301703 1.45885e-07 Final line search alpha, max atom move = 1 1.45885e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.318 | 19.318 | 19.318 | 0.0 | 91.31 Neigh | 0.67206 | 0.67206 | 0.67206 | 0.0 | 3.18 Comm | 0.37926 | 0.37926 | 0.37926 | 0.0 | 1.79 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0014076 | 0.0014076 | 0.0014076 | 0.0 | 0.01 Other | | 0.785 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74698 ave 74698 max 74698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74698 Ave neighs/atom = 643.948 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 : 586021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586021 -214.99112 -214.99112 -19.925763 75.447254 -25.364292 -109.86025 -214.99112 0 586100 -214.99211 -214.99211 0.42031435 6.3465235 -1.6592755 -3.426305 -214.99211 0 586200 -214.99212 -214.99212 0.35856121 0.59780681 0.39175137 0.086125462 -214.99212 0 586300 -214.99212 -214.99212 0.43563799 0.57112273 0.27091694 0.46487429 -214.99212 0 586400 -214.99212 -214.99212 0.019385832 -0.11675675 0.1129426 0.061971648 -214.99212 0 586500 -214.99212 -214.99212 -1.6810121e-05 -0.00011410943 7.6959345e-05 -1.3280275e-05 -214.99212 0 586600 -214.99212 -214.99212 -4.0790419e-07 3.326244e-08 -1.0409863e-06 -2.1598872e-07 -214.99212 0 586627 -214.99212 -214.99212 4.8988391e-08 3.5467902e-07 5.4223479e-07 -7.4994863e-07 -214.99212 0 Loop time of 25.7122 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.991117462 -214.9921249 -214.9921249 Force two-norm initial, final = 0.428503 4.73048e-09 Force max component initial, final = 0.342138 2.33591e-09 Final line search alpha, max atom move = 1 2.33591e-09 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.106 | 23.106 | 23.106 | 0.0 | 89.86 Neigh | 1.1462 | 1.1462 | 1.1462 | 0.0 | 4.46 Comm | 0.39956 | 0.39956 | 0.39956 | 0.0 | 1.55 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0016968 | 0.0016968 | 0.0016968 | 0.0 | 0.01 Other | | 1.058 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 Neighbor list builds = 100 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586627 -215.03925 -215.03925 -20.689552 80.24551 -28.152796 -114.16137 -215.03925 0 586700 -215.04031 -215.04031 -6.2512336 -9.1685643 -3.5954632 -5.9896732 -215.04031 0 586800 -215.04037 -215.04037 -0.31844339 -0.38879148 -0.69931478 0.1327761 -215.04037 0 586900 -215.04037 -215.04037 0.15861988 0.38790687 0.21880479 -0.13085203 -215.04037 0 587000 -215.04037 -215.04037 0.027727741 -0.19477873 0.54200667 -0.26404471 -215.04037 0 587100 -215.04037 -215.04037 -0.00064924267 -0.001229478 -0.0026359665 0.0019177165 -215.04037 0 587200 -215.04037 -215.04037 -0.0041017523 0.00073249 -0.0090752128 -0.0039625342 -215.04037 0 587300 -215.04037 -215.04037 -0.00010722286 -0.00025727106 0.00033675873 -0.00040115626 -215.04037 0 587354 -215.04037 -215.04037 3.7854414e-05 3.9960863e-05 5.0369384e-05 2.3232995e-05 -215.04037 0 Loop time of 30.8315 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.039245394 -215.04036966 -215.04036966 Force two-norm initial, final = 0.449588 2.14068e-07 Force max component initial, final = 0.355482 1.56845e-07 Final line search alpha, max atom move = 1 1.56845e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.166 | 27.166 | 27.166 | 0.0 | 88.11 Neigh | 1.5351 | 1.5351 | 1.5351 | 0.0 | 4.98 Comm | 0.53804 | 0.53804 | 0.53804 | 0.0 | 1.75 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.018394 | 0.018394 | 0.018394 | 0.0 | 0.06 Other | | 1.574 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 Neighbor list builds = 124 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587354 -215.08647 -215.08647 -20.494101 80.202344 -29.878471 -111.80618 -215.08647 0 587400 -215.08746 -215.08746 1.2564664 2.5300207 2.6588546 -1.4194761 -215.08746 0 587500 -215.08755 -215.08755 2.4416915 3.8037258 2.8114841 0.7098645 -215.08755 0 587600 -215.08756 -215.08756 -0.19515288 -0.10799689 -0.56522031 0.087758551 -215.08756 0 587700 -215.08756 -215.08756 -0.21995845 -0.40856745 -0.19255257 -0.058755316 -215.08756 0 587800 -215.08756 -215.08756 0.10356448 0.17032285 -0.10285702 0.24322761 -215.08756 0 587900 -215.08756 -215.08756 0.029462548 0.1008864 -0.017918342 0.0054195842 -215.08756 0 587941 -215.08756 -215.08756 -0.0099203914 -0.0045681601 -0.022274425 -0.0029185892 -215.08756 0 Loop time of 25.7288 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.086466128 -215.08756149 -215.08756149 Force two-norm initial, final = 0.44448 8.80058e-05 Force max component initial, final = 0.348097 6.93512e-05 Final line search alpha, max atom move = 1 6.93512e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.278 | 22.278 | 22.278 | 0.0 | 86.59 Neigh | 1.9271 | 1.9271 | 1.9271 | 0.0 | 7.49 Comm | 0.48794 | 0.48794 | 0.48794 | 0.0 | 1.90 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.0016859 | 0.0016859 | 0.0016859 | 0.0 | 0.01 Other | | 1.034 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74766 ave 74766 max 74766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74766 Ave neighs/atom = 644.534 Neighbor list builds = 162 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587941 -215.12875 -215.12875 -17.786657 74.848442 -29.90488 -98.303533 -215.12875 0 588000 -215.1296 -215.1296 -5.0773871 -11.052619 -2.300025 -1.8795172 -215.1296 0 588100 -215.12963 -215.12963 0.06295582 -0.082356062 0.13538181 0.13584172 -215.12963 0 588200 -215.12963 -215.12963 0.030558099 0.079519724 -0.04219531 0.054349881 -215.12963 0 588300 -215.12963 -215.12963 0.12802138 0.082629216 0.11206702 0.18936791 -215.12963 0 588400 -215.12963 -215.12963 0.0014877776 0.020431882 -0.006935767 -0.009032782 -215.12963 0 588500 -215.12963 -215.12963 0.00027525704 0.00078675162 -0.00047456753 0.00051358702 -215.12963 0 588600 -215.12963 -215.12963 -1.7915875e-05 -2.0575153e-05 -5.3106033e-05 1.9933563e-05 -215.12963 0 588659 -215.12963 -215.12963 -1.9938162e-06 -2.3927825e-06 -1.5842773e-06 -2.0043889e-06 -215.12963 0 Loop time of 29.9479 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.128747233 -215.129631367 -215.129631367 Force two-norm initial, final = 0.401114 1.894e-08 Force max component initial, final = 0.306014 7.44523e-09 Final line search alpha, max atom move = 0.5 3.72261e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.244 | 27.244 | 27.244 | 0.0 | 90.97 Neigh | 0.82032 | 0.82032 | 0.82032 | 0.0 | 2.74 Comm | 0.45738 | 0.45738 | 0.45738 | 0.0 | 1.53 Output | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.00 Modify | 0.022371 | 0.022371 | 0.022371 | 0.0 | 0.07 Other | | 1.403 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 74 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588659 -215.1618 -215.1618 -13.707331 63.541989 -28.338587 -76.325395 -215.1618 0 588700 -215.16232 -215.16232 1.2064992 0.34570867 2.6137213 0.66006757 -215.16232 0 588800 -215.16235 -215.16235 -0.20853012 -0.18956808 -0.038137195 -0.39788509 -215.16235 0 588900 -215.16235 -215.16235 -0.038766284 -0.035618983 -0.040706336 -0.039973534 -215.16235 0 589000 -215.16235 -215.16235 -0.0044564599 -0.0017100048 -0.0064616518 -0.0051977231 -215.16235 0 589100 -215.16235 -215.16235 0.00032811098 0.0014082356 -0.0023232905 0.0018993878 -215.16235 0 589200 -215.16235 -215.16235 5.5458606e-07 -1.6970006e-05 -1.1343389e-05 2.9977153e-05 -215.16235 0 589300 -215.16235 -215.16235 -2.4329803e-06 -5.5161803e-06 -1.2726745e-06 -5.1008608e-07 -215.16235 0 589399 -215.16235 -215.16235 -9.7536652e-10 4.9000363e-09 -1.2420355e-08 4.5942192e-09 -215.16235 0 Loop time of 30.718 on 1 procs for 740 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.161798753 -215.162349726 -215.162349726 Force two-norm initial, final = 0.325531 1.76109e-10 Force max component initial, final = 0.237568 4.28851e-11 Final line search alpha, max atom move = 1 4.28851e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.248 | 28.248 | 28.248 | 0.0 | 91.96 Neigh | 0.70291 | 0.70291 | 0.70291 | 0.0 | 2.29 Comm | 0.51556 | 0.51556 | 0.51556 | 0.0 | 1.68 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.022453 | 0.022453 | 0.022453 | 0.0 | 0.07 Other | | 1.229 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589399 -215.18167 -215.18167 -7.9242013 46.992353 -25.151283 -45.613674 -215.18167 0 589400 -215.1817 -215.1817 7.45374 10.528863 -1.2819363 13.114294 -215.1817 0 589500 -215.18188 -215.18188 -0.43473774 1.2303764 -1.6955109 -0.83907875 -215.18188 0 589600 -215.18188 -215.18188 0.11294193 0.25203987 -0.75317811 0.83996403 -215.18188 0 589700 -215.18188 -215.18188 0.22389565 0.19532402 0.08357799 0.39278493 -215.18188 0 589800 -215.18188 -215.18188 0.00027581488 0.0069602167 -0.012424102 0.0062913296 -215.18188 0 589900 -215.18188 -215.18188 0.0075623225 0.012688124 0.0038441658 0.0061546778 -215.18188 0 590000 -215.18188 -215.18188 -0.00046314085 -0.00025568801 -0.00094737911 -0.00018635544 -215.18188 0 590100 -215.18188 -215.18188 -6.5398353e-05 0.00058221779 0.00036263856 -0.0011410514 -215.18188 0 590162 -215.18188 -215.18188 6.5003577e-06 2.9740908e-06 2.3634429e-06 1.4163539e-05 -215.18188 0 Loop time of 31.3406 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.181669153 -215.18188358 -215.18188358 Force two-norm initial, final = 0.220584 8.45943e-08 Force max component initial, final = 0.146254 4.40847e-08 Final line search alpha, max atom move = 0.5 2.20423e-08 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.879 | 28.879 | 28.879 | 0.0 | 92.15 Neigh | 0.52008 | 0.52008 | 0.52008 | 0.0 | 1.66 Comm | 0.55656 | 0.55656 | 0.55656 | 0.0 | 1.78 Output | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.00 Modify | 0.002146 | 0.002146 | 0.002146 | 0.0 | 0.01 Other | | 1.382 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74930 ave 74930 max 74930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74930 Ave neighs/atom = 645.948 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 : 590162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590162 -215.18541 -215.18541 -0.9468531 25.539259 -20.55627 -7.8235486 -215.18541 0 590200 -215.18544 -215.18544 -0.22501756 -0.1660706 -0.36488494 -0.14409715 -215.18544 0 590300 -215.18544 -215.18544 -0.13942492 -0.16652902 -0.12912572 -0.12262003 -215.18544 0 590400 -215.18544 -215.18544 -0.37748631 -0.42009885 -0.51988611 -0.19247397 -215.18544 0 590500 -215.18544 -215.18544 -0.12810423 -0.1007883 -0.20921246 -0.074311914 -215.18544 0 590600 -215.18544 -215.18544 0.014172425 0.0119639 0.017745698 0.012807677 -215.18544 0 590636 -215.18544 -215.18544 0.0020860926 0.0093082444 0.0049101421 -0.0079601087 -215.18544 0 Loop time of 19.1998 on 1 procs for 474 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.185413866 -215.185439134 -215.185439134 Force two-norm initial, final = 0.10532 5.04155e-05 Force max component initial, final = 0.0794815 2.89649e-05 Final line search alpha, max atom move = 1 2.89649e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.878 | 17.878 | 17.878 | 0.0 | 93.12 Neigh | 0.1546 | 0.1546 | 0.1546 | 0.0 | 0.81 Comm | 0.3478 | 0.3478 | 0.3478 | 0.0 | 1.81 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.017572 | 0.017572 | 0.017572 | 0.0 | 0.09 Other | | 0.8016 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 590636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590636 -215.17176 -215.17176 5.8034345 0.94701311 -15.276948 31.740239 -215.17176 0 590700 -215.17185 -215.17185 -0.84699715 -3.258054 -0.034532917 0.75159547 -215.17185 0 590800 -215.17185 -215.17185 -0.039737013 -0.1319585 0.21042297 -0.1976755 -215.17185 0 590900 -215.17185 -215.17185 -0.10324243 0.24342896 -0.25393778 -0.29921847 -215.17185 0 591000 -215.17185 -215.17185 -0.0081596872 -0.096531857 0.0026696418 0.069383154 -215.17185 0 591100 -215.17185 -215.17185 0.0035298155 0.0040972539 -0.010234292 0.016726484 -215.17185 0 591200 -215.17185 -215.17185 4.1010455e-05 2.2644284e-05 -1.6872606e-05 0.00011725969 -215.17185 0 591300 -215.17185 -215.17185 8.6392386e-05 0.00016651384 -1.7527119e-05 0.00011019043 -215.17185 0 591400 -215.17185 -215.17185 -7.5457351e-07 1.1544469e-06 -1.4086156e-06 -2.0095519e-06 -215.17185 0 591421 -215.17185 -215.17185 -3.7716563e-07 -2.187311e-07 -4.1690176e-07 -4.9586403e-07 -215.17185 0 Loop time of 31.9346 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.171755425 -215.171854602 -215.171854602 Force two-norm initial, final = 0.112005 2.13518e-09 Force max component initial, final = 0.0987791 1.5431e-09 Final line search alpha, max atom move = 1 1.5431e-09 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.691 | 29.691 | 29.691 | 0.0 | 92.97 Neigh | 0.29573 | 0.29573 | 0.29573 | 0.0 | 0.93 Comm | 0.48779 | 0.48779 | 0.48779 | 0.0 | 1.53 Output | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.00 Modify | 0.0021808 | 0.0021808 | 0.0021808 | 0.0 | 0.01 Other | | 1.457 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 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 : 591421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591421 -215.14142 -215.14142 12.936621 -23.229486 -9.219914 71.259263 -215.14142 0 591500 -215.14186 -215.14186 -0.17498381 -1.8909795 2.5906343 -1.2246063 -215.14186 0 591600 -215.14186 -215.14186 -0.78658005 -1.3260244 -0.77788994 -0.2558258 -215.14186 0 591700 -215.14187 -215.14187 0.011846537 0.015957874 0.020163082 -0.00058134564 -215.14187 0 591800 -215.14187 -215.14187 0.0045139996 0.0093717755 -0.0026598221 0.0068300452 -215.14187 0 591900 -215.14187 -215.14187 -0.0001717491 0.00026584793 -0.0005657181 -0.00021537712 -215.14187 0 592000 -215.14187 -215.14187 -1.8922936e-05 0.00019420959 -0.00083020412 0.00057922572 -215.14187 0 592019 -215.14187 -215.14187 0.00015673356 0.0011387026 -0.0019013445 0.0012328425 -215.14187 0 Loop time of 24.4985 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.14141983 -215.141865632 -215.141865632 Force two-norm initial, final = 0.239969 8.07872e-06 Force max component initial, final = 0.221775 5.91791e-06 Final line search alpha, max atom move = 1 5.91791e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.649 | 22.649 | 22.649 | 0.0 | 92.45 Neigh | 0.55662 | 0.55662 | 0.55662 | 0.0 | 2.27 Comm | 0.25155 | 0.25155 | 0.25155 | 0.0 | 1.03 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.0016198 | 0.0016198 | 0.0016198 | 0.0 | 0.01 Other | | 1.04 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592019 -215.09701 -215.09701 19.460894 -44.570804 -3.6773486 106.63083 -215.09701 0 592100 -215.09793 -215.09793 -1.9506551 2.0936148 -4.3788078 -3.5667722 -215.09793 0 592200 -215.09796 -215.09796 -0.28090103 0.11725205 -0.11954003 -0.84041512 -215.09796 0 592300 -215.09796 -215.09796 0.0045920158 0.14314057 0.24126356 -0.37062808 -215.09796 0 592400 -215.09796 -215.09796 0.037992119 -0.22514703 0.16440022 0.17472316 -215.09796 0 592500 -215.09796 -215.09796 0.01697828 0.029716081 0.037415043 -0.016196284 -215.09796 0 592600 -215.09796 -215.09796 0.00063421956 0.00034632765 0.00084880455 0.00070752649 -215.09796 0 592625 -215.09796 -215.09796 0.00016231625 0.0017405927 -0.0021269366 0.00087329263 -215.09796 0 Loop time of 25.4141 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.097006517 -215.09796321 -215.09796321 Force two-norm initial, final = 0.366879 9.06586e-06 Force max component initial, final = 0.331887 6.62062e-06 Final line search alpha, max atom move = 1 6.62062e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.726 | 22.726 | 22.726 | 0.0 | 89.42 Neigh | 1.017 | 1.017 | 1.017 | 0.0 | 4.00 Comm | 0.61026 | 0.61026 | 0.61026 | 0.0 | 2.40 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.01793 | 0.01793 | 0.01793 | 0.0 | 0.07 Other | | 1.043 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 94 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592625 -215.04239 -215.04239 24.002355 -61.907445 1.3724218 132.54209 -215.04239 0 592700 -215.0438 -215.0438 -0.23887538 -2.5771724 1.7137046 0.1468416 -215.0438 0 592800 -215.04382 -215.04382 -0.47367536 -2.3815587 0.65903794 0.30149467 -215.04382 0 592900 -215.04383 -215.04383 -0.78795133 -1.2072671 0.10430196 -1.2608888 -215.04383 0 593000 -215.04384 -215.04384 0.13978041 0.1375758 -0.001038299 0.28280374 -215.04384 0 593100 -215.04384 -215.04384 0.017548484 0.037730794 0.010200649 0.0047140083 -215.04384 0 593200 -215.04384 -215.04384 0.00039943548 0.00027152668 -0.00045754489 0.0013843247 -215.04384 0 593259 -215.04384 -215.04384 -0.00078636782 -0.0027419488 0.00063076254 -0.0002479172 -215.04384 0 Loop time of 26.821 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.042386421 -215.043837616 -215.043837616 Force two-norm initial, final = 0.463882 9.80674e-06 Force max component initial, final = 0.412588 8.53905e-06 Final line search alpha, max atom move = 1 8.53905e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.268 | 24.268 | 24.268 | 0.0 | 90.48 Neigh | 1.269 | 1.269 | 1.269 | 0.0 | 4.73 Comm | 0.45397 | 0.45397 | 0.45397 | 0.0 | 1.69 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.0017235 | 0.0017235 | 0.0017235 | 0.0 | 0.01 Other | | 0.8283 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 112 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593259 -214.98193 -214.98193 26.912296 -73.167424 5.1167072 148.78761 -214.98193 0 593300 -214.98361 -214.98361 -7.3774391 -22.18394 -5.6446865 5.6963094 -214.98361 0 593400 -214.98372 -214.98372 0.1163369 0.60668121 -0.3660102 0.10833971 -214.98372 0 593500 -214.98372 -214.98372 0.15203723 0.025945781 0.17207308 0.25809284 -214.98372 0 593600 -214.98372 -214.98372 0.018096 0.019350712 0.038563811 -0.0036265228 -214.98372 0 593626 -214.98372 -214.98372 0.0013407746 0.0023479847 -0.001365075 0.0030394142 -214.98372 0 Loop time of 15.5745 on 1 procs for 367 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.981934325 -214.983717622 -214.983717622 Force two-norm initial, final = 0.525808 1.80129e-05 Force max component initial, final = 0.463232 9.46092e-06 Final line search alpha, max atom move = 1 9.46092e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.664 | 13.664 | 13.664 | 0.0 | 87.73 Neigh | 0.77421 | 0.77421 | 0.77421 | 0.0 | 4.97 Comm | 0.33145 | 0.33145 | 0.33145 | 0.0 | 2.13 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.01 Other | | 0.8035 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593626 -214.95488 -214.95488 12.312001 -2.3313062 -30.664461 69.93177 -214.95488 0 593700 -214.95526 -214.95526 0.40704765 1.1452811 0.60129497 -0.52543314 -214.95526 0 593800 -214.95527 -214.95527 -0.040006674 -0.30172552 -0.28551251 0.46721801 -214.95527 0 593900 -214.95527 -214.95527 -0.14895991 -0.30370451 0.034659743 -0.17783495 -214.95527 0 594000 -214.95527 -214.95527 0.015992054 -0.036278663 -0.017075028 0.10132985 -214.95527 0 594100 -214.95527 -214.95527 0.018227911 -0.035127444 0.028678083 0.061133092 -214.95527 0 594200 -214.95527 -214.95527 0.0013767575 -0.001699394 0.0030058436 0.002823823 -214.95527 0 594300 -214.95527 -214.95527 0.0002332075 0.00021435519 0.00023893912 0.00024632818 -214.95527 0 594359 -214.95527 -214.95527 -5.8576972e-07 4.7090717e-05 -4.7358798e-05 -1.4892278e-06 -214.95527 0 Loop time of 29.949 on 1 procs for 733 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.954880823 -214.955269756 -214.955269756 Force two-norm initial, final = 0.242303 4.0883e-07 Force max component initial, final = 0.217764 1.475e-07 Final line search alpha, max atom move = 1 1.475e-07 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.57 | 27.57 | 27.57 | 0.0 | 92.06 Neigh | 0.55821 | 0.55821 | 0.55821 | 0.0 | 1.86 Comm | 0.72658 | 0.72658 | 0.72658 | 0.0 | 2.43 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.00 Modify | 0.0020421 | 0.0020421 | 0.0020421 | 0.0 | 0.01 Other | | 1.092 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 47 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 : 594359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594359 -214.88758 -214.88758 29.887459 -78.140343 1.6465618 166.15616 -214.88758 0 594400 -214.88958 -214.88958 -2.5316846 -9.3980981 0.40557354 1.3974706 -214.88958 0 594500 -214.88969 -214.88969 -0.055641033 -0.073302492 0.041950081 -0.13557069 -214.88969 0 594600 -214.88969 -214.88969 -0.061948463 -0.10927952 -0.14366365 0.067097782 -214.88969 0 594700 -214.88969 -214.88969 0.064479509 0.10596203 0.01791297 0.069563527 -214.88969 0 594800 -214.88969 -214.88969 0.02310052 0.045991226 -0.032537899 0.055848234 -214.88969 0 594900 -214.88969 -214.88969 0.0017297375 0.0013937957 0.0023892304 0.0014061865 -214.88969 0 595000 -214.88969 -214.88969 1.7868333e-05 0.00021500861 -0.00029523471 0.0001338311 -214.88969 0 595100 -214.88969 -214.88969 6.6602037e-06 -2.0015351e-06 -1.0553031e-07 2.2087677e-05 -214.88969 0 595200 -214.88969 -214.88969 -2.3967549e-09 -2.2859198e-09 8.4725176e-11 -4.9890702e-09 -214.88969 0 595272 -214.88969 -214.88969 6.1140432e-11 2.0930779e-10 3.7732904e-10 -4.0321553e-10 -214.88969 0 Loop time of 37.503 on 1 procs for 913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.887582128 -214.889693676 -214.889693676 Force two-norm initial, final = 0.58204 2.93471e-12 Force max component initial, final = 0.517447 1.25545e-12 Final line search alpha, max atom move = 1 1.25545e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.716 | 34.716 | 34.716 | 0.0 | 92.57 Neigh | 0.83673 | 0.83673 | 0.83673 | 0.0 | 2.23 Comm | 0.6159 | 0.6159 | 0.6159 | 0.0 | 1.64 Output | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.00 Modify | 0.022877 | 0.022877 | 0.022877 | 0.0 | 0.06 Other | | 1.311 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 78 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595272 -214.82497 -214.82497 28.432173 -78.308778 3.5976441 160.00765 -214.82497 0 595300 -214.82667 -214.82667 -13.125994 -9.9657977 -19.429865 -9.9823194 -214.82667 0 595400 -214.82686 -214.82686 -0.19960161 0.5396866 -0.69312914 -0.4453623 -214.82686 0 595500 -214.8269 -214.8269 1.0514861 1.637463 1.8533154 -0.3363201 -214.8269 0 595600 -214.8269 -214.8269 0.038679307 -0.10714032 0.065302575 0.15787567 -214.8269 0 595700 -214.8269 -214.8269 -0.023092427 -0.035373581 -0.032858243 -0.001045457 -214.8269 0 595800 -214.8269 -214.8269 0.0098274693 0.0036422058 0.016318868 0.0095213336 -214.8269 0 595900 -214.8269 -214.8269 -0.00026101436 -0.0019775973 9.7409178e-05 0.0010971451 -214.8269 0 595978 -214.8269 -214.8269 5.2877859e-08 1.22174e-06 -2.605717e-07 -8.0253474e-07 -214.8269 0 Loop time of 30.1614 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 = -214.82497227 -214.826897387 -214.826897387 Force two-norm initial, final = 0.564688 2.87565e-07 Force max component initial, final = 0.498404 6.61245e-08 Final line search alpha, max atom move = 0.5 3.30622e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.769 | 26.769 | 26.769 | 0.0 | 88.75 Neigh | 1.7089 | 1.7089 | 1.7089 | 0.0 | 5.67 Comm | 0.57012 | 0.57012 | 0.57012 | 0.0 | 1.89 Output | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.00 Modify | 0.0019364 | 0.0019364 | 0.0019364 | 0.0 | 0.01 Other | | 1.111 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 148 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595978 -214.76829 -214.76829 26.402863 -72.662939 4.6808185 147.19071 -214.76829 0 596000 -214.76967 -214.76967 4.5095017 4.511119 26.362759 -17.345372 -214.76967 0 596100 -214.76987 -214.76987 -0.096403471 0.45119541 -0.44807115 -0.29233467 -214.76987 0 596200 -214.76988 -214.76988 0.4223556 0.16001591 0.80235244 0.30469844 -214.76988 0 596300 -214.76988 -214.76988 -0.064003124 0.039981723 -0.19853936 -0.033451731 -214.76988 0 596400 -214.76988 -214.76988 0.0012757326 -0.00051086452 -0.0024447473 0.0067828096 -214.76988 0 596500 -214.76988 -214.76988 -0.001039629 0.00012832343 -0.00025356996 -0.0029936405 -214.76988 0 596600 -214.76988 -214.76988 0.00064334852 0.00023811683 0.0009698748 0.00072205393 -214.76988 0 596700 -214.76988 -214.76988 -0.00023862393 5.9939492e-05 -0.00019051178 -0.00058529951 -214.76988 0 596800 -214.76988 -214.76988 1.2723045e-06 4.7895972e-06 -2.1672003e-07 -7.5596381e-07 -214.76988 0 596859 -214.76988 -214.76988 -1.348772e-08 1.8553774e-07 -2.5926444e-07 3.3263544e-08 -214.76988 0 Loop time of 36.2296 on 1 procs for 881 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.768289343 -214.769876202 -214.769876202 Force two-norm initial, final = 0.520307 1.05392e-09 Force max component initial, final = 0.458575 8.07824e-10 Final line search alpha, max atom move = 1 8.07824e-10 Iterations, force evaluations = 881 1761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.24 | 33.24 | 33.24 | 0.0 | 91.75 Neigh | 0.92412 | 0.92412 | 0.92412 | 0.0 | 2.55 Comm | 0.62151 | 0.62151 | 0.62151 | 0.0 | 1.72 Output | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.00 Modify | 0.0024593 | 0.0024593 | 0.0024593 | 0.0 | 0.01 Other | | 1.441 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596859 -214.7198 -214.7198 22.303987 -64.113334 4.5488882 126.47641 -214.7198 0 596900 -214.72088 -214.72088 -19.464451 -12.303118 -7.5758011 -38.514433 -214.72088 0 597000 -214.72096 -214.72096 -1.4202059 -3.1830171 -2.7343396 1.6567391 -214.72096 0 597100 -214.72096 -214.72096 -0.095110428 -0.24299069 -0.24792944 0.20558884 -214.72096 0 597200 -214.72096 -214.72096 0.11331476 -0.064742298 0.34068155 0.064005034 -214.72096 0 597300 -214.72096 -214.72096 0.019884804 0.021294605 -0.010279171 0.048638977 -214.72096 0 597400 -214.72096 -214.72096 6.4272314e-05 1.8222064e-05 1.7179763e-05 0.00015741512 -214.72096 0 597427 -214.72096 -214.72096 -2.9059428e-06 -4.3825121e-05 6.4278224e-06 2.8679471e-05 -214.72096 0 Loop time of 23.7479 on 1 procs for 568 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.719797991 -214.720959722 -214.720959722 Force two-norm initial, final = 0.449482 1.72256e-07 Force max component initial, final = 0.394116 1.36616e-07 Final line search alpha, max atom move = 1 1.36616e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.294 | 21.294 | 21.294 | 0.0 | 89.67 Neigh | 0.94945 | 0.94945 | 0.94945 | 0.0 | 4.00 Comm | 0.41573 | 0.41573 | 0.41573 | 0.0 | 1.75 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0015736 | 0.0015736 | 0.0015736 | 0.0 | 0.01 Other | | 1.087 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597427 -214.68116 -214.68116 17.591731 -52.258024 3.9248182 101.1084 -214.68116 0 597500 -214.68188 -214.68188 -2.4284627 -2.5264127 -4.0604204 -0.69855508 -214.68188 0 597600 -214.68189 -214.68189 0.35633979 1.0780321 -0.058297731 0.049285049 -214.68189 0 597700 -214.68189 -214.68189 -0.19672966 -0.71116456 -0.11421911 0.23519469 -214.68189 0 597800 -214.68189 -214.68189 -0.67497317 -0.4975875 -1.096785 -0.43054704 -214.68189 0 597900 -214.68189 -214.68189 -0.0041141524 0.0044444265 -0.0084905061 -0.0082963776 -214.68189 0 597976 -214.68189 -214.68189 -0.0073598904 0.0023657486 -0.02018982 -0.0042555994 -214.68189 0 Loop time of 22.6828 on 1 procs for 549 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.681155264 -214.681894146 -214.681894146 Force two-norm initial, final = 0.360796 6.60676e-05 Force max component initial, final = 0.31512 6.2929e-05 Final line search alpha, max atom move = 1 6.2929e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.626 | 20.626 | 20.626 | 0.0 | 90.93 Neigh | 0.59243 | 0.59243 | 0.59243 | 0.0 | 2.61 Comm | 0.43413 | 0.43413 | 0.43413 | 0.0 | 1.91 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.021913 | 0.021913 | 0.021913 | 0.0 | 0.10 Other | | 1.008 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74798 ave 74798 max 74798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74798 Ave neighs/atom = 644.81 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 : 597976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597976 -214.65352 -214.65352 12.812647 -37.5086 3.2938684 72.652673 -214.65352 0 598000 -214.65386 -214.65386 6.7504225 -9.7550924 19.122383 10.883977 -214.65386 0 598100 -214.6539 -214.6539 0.062133468 0.088461964 0.04064167 0.057296771 -214.6539 0 598200 -214.6539 -214.6539 -0.003768538 -0.061909572 0.043176253 0.0074277044 -214.6539 0 598300 -214.6539 -214.6539 0.0022267325 0.0035592774 0.0060894488 -0.0029685286 -214.6539 0 598400 -214.6539 -214.6539 -0.00096461712 0.005651875 -0.0089701341 0.00042440771 -214.6539 0 598500 -214.6539 -214.6539 -5.8920611e-05 -3.6599947e-05 -7.2390171e-05 -6.7771716e-05 -214.6539 0 598600 -214.6539 -214.6539 6.0040298e-09 -2.0034111e-08 9.61378e-08 -5.8091599e-08 -214.6539 0 598636 -214.6539 -214.6539 -5.3829713e-09 3.3863004e-08 -6.3934521e-08 1.3922603e-08 -214.6539 0 Loop time of 26.9331 on 1 procs for 660 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.653522199 -214.653903456 -214.653903456 Force two-norm initial, final = 0.259265 2.35172e-10 Force max component initial, final = 0.226464 1.99299e-10 Final line search alpha, max atom move = 1 1.99299e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.037 | 25.037 | 25.037 | 0.0 | 92.96 Neigh | 0.43805 | 0.43805 | 0.43805 | 0.0 | 1.63 Comm | 0.51377 | 0.51377 | 0.51377 | 0.0 | 1.91 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.0018461 | 0.0018461 | 0.0018461 | 0.0 | 0.01 Other | | 0.9419 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74778 ave 74778 max 74778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74778 Ave neighs/atom = 644.638 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 : 598636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598636 -214.63766 -214.63766 7.447843 -21.777496 1.8872622 42.233762 -214.63766 0 598700 -214.63778 -214.63778 -0.0075591136 0.15612494 0.011049691 -0.18985198 -214.63778 0 598800 -214.63779 -214.63779 0.13582712 0.10219553 0.35223546 -0.046949627 -214.63779 0 598900 -214.63779 -214.63779 0.032364479 -0.029041005 0.057428562 0.068705881 -214.63779 0 599000 -214.63779 -214.63779 -0.00085856895 0.0040647969 -0.0045706139 -0.0020698899 -214.63779 0 599100 -214.63779 -214.63779 -4.6162044e-05 -0.0013757997 0.0011224081 0.00011490549 -214.63779 0 599120 -214.63779 -214.63779 -3.3907924e-05 -0.00010842748 8.1096945e-05 -7.4393234e-05 -214.63779 0 Loop time of 19.7429 on 1 procs for 484 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.637656344 -214.637786459 -214.637786459 Force two-norm initial, final = 0.15069 5.40866e-07 Force max component initial, final = 0.131659 3.38053e-07 Final line search alpha, max atom move = 1 3.38053e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.444 | 18.444 | 18.444 | 0.0 | 93.42 Neigh | 0.35741 | 0.35741 | 0.35741 | 0.0 | 1.81 Comm | 0.24042 | 0.24042 | 0.24042 | 0.0 | 1.22 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.0012255 | 0.0012255 | 0.0012255 | 0.0 | 0.01 Other | | 0.6994 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74778 ave 74778 max 74778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74778 Ave neighs/atom = 644.638 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 : 599120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599120 -214.63398 -214.63398 1.7428555 -5.2840793 0.76386012 9.7487856 -214.63398 0 599200 -214.63399 -214.63399 0.58244484 0.99443022 0.84652628 -0.093621974 -214.63399 0 599300 -214.63399 -214.63399 0.042243026 0.028246377 0.0083895382 0.090093163 -214.63399 0 599400 -214.63399 -214.63399 0.068415059 -0.03177918 0.07964938 0.15737498 -214.63399 0 599500 -214.63399 -214.63399 -0.008135555 -0.0054381284 -0.018506089 -0.0004624475 -214.63399 0 599600 -214.63399 -214.63399 -0.0073334276 -0.005042893 -0.01086665 -0.00609074 -214.63399 0 599700 -214.63399 -214.63399 -7.859224e-05 -0.00037714712 0.0003383735 -0.0001970031 -214.63399 0 599713 -214.63399 -214.63399 0.00037671708 0.00029998615 0.00045234769 0.0003778174 -214.63399 0 Loop time of 23.8838 on 1 procs for 593 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.633975105 -214.63398746 -214.63398746 Force two-norm initial, final = 0.0356608 2.06893e-06 Force max component initial, final = 0.0303925 1.41023e-06 Final line search alpha, max atom move = 1 1.41023e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.417 | 22.417 | 22.417 | 0.0 | 93.86 Neigh | 0.073116 | 0.073116 | 0.073116 | 0.0 | 0.31 Comm | 0.29452 | 0.29452 | 0.29452 | 0.0 | 1.23 Output | 0.020699 | 0.020699 | 0.020699 | 0.0 | 0.09 Modify | 0.0016854 | 0.0016854 | 0.0016854 | 0.0 | 0.01 Other | | 1.077 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 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 : 599713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599713 -214.64257 -214.64257 -3.3033207 11.91227 -0.67390166 -21.14833 -214.64257 0 599800 -214.64261 -214.64261 -0.030866232 0.088739817 -0.027390891 -0.15394762 -214.64261 0 599900 -214.64261 -214.64261 -0.22300554 -0.22948178 -0.18083414 -0.25870069 -214.64261 0 600000 -214.64261 -214.64261 0.0095333698 -0.017061247 0.012602119 0.033059237 -214.64261 0 600100 -214.64261 -214.64261 -0.00077957881 -0.0018837089 0.00053925358 -0.0009942811 -214.64261 0 600200 -214.64261 -214.64261 -2.5760322e-06 -2.4821129e-08 -4.5009965e-06 -3.2022791e-06 -214.64261 0 600300 -214.64261 -214.64261 6.375459e-08 4.9736954e-08 7.4708836e-08 6.6817981e-08 -214.64261 0 600342 -214.64261 -214.64261 -1.4309224e-08 -3.437512e-08 -9.9138128e-09 1.3612617e-09 -214.64261 0 Loop time of 25.4588 on 1 procs for 629 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.642568979 -214.64260893 -214.64260893 Force two-norm initial, final = 0.0771801 1.12541e-10 Force max component initial, final = 0.0659324 1.07162e-10 Final line search alpha, max atom move = 1 1.07162e-10 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.777 | 23.777 | 23.777 | 0.0 | 93.39 Neigh | 0.16665 | 0.16665 | 0.16665 | 0.0 | 0.65 Comm | 0.56876 | 0.56876 | 0.56876 | 0.0 | 2.23 Output | 0.020801 | 0.020801 | 0.020801 | 0.0 | 0.08 Modify | 0.0016372 | 0.0016372 | 0.0016372 | 0.0 | 0.01 Other | | 0.9242 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600342 -214.66322 -214.66322 -9.3630834 27.096924 -2.1530113 -53.033163 -214.66322 0 600400 -214.66343 -214.66343 0.071517651 -0.22284916 -0.041735738 0.47913786 -214.66343 0 600500 -214.66343 -214.66343 0.25380442 0.033241121 0.53540382 0.19276832 -214.66343 0 600600 -214.66343 -214.66343 0.31404699 0.32307814 0.53553426 0.083528559 -214.66343 0 600700 -214.66343 -214.66343 -0.27439917 -0.17163994 -0.33464016 -0.31691741 -214.66343 0 600800 -214.66343 -214.66343 0.07214478 0.040737853 0.11866681 0.057029677 -214.66343 0 600900 -214.66343 -214.66343 0.0039314356 0.0058980997 0.0047991563 0.0010970507 -214.66343 0 601000 -214.66343 -214.66343 0.0010799012 0.0049707554 0.00099275967 -0.0027238116 -214.66343 0 601100 -214.66343 -214.66343 -4.0341606e-05 1.2808257e-05 -5.908028e-05 -7.4752795e-05 -214.66343 0 601200 -214.66343 -214.66343 2.2057987e-09 -1.4197731e-09 7.9923423e-09 4.482684e-11 -214.66343 0 601300 -214.66343 -214.66343 2.9353748e-09 8.8830315e-09 4.9025856e-09 -4.9794927e-09 -214.66343 0 601302 -214.66343 -214.66343 4.3025991e-10 6.3311203e-10 6.9395171e-11 5.8827251e-10 -214.66343 0 Loop time of 38.702 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.663219502 -214.663428814 -214.663428814 Force two-norm initial, final = 0.188863 4.30317e-12 Force max component initial, final = 0.165332 1.97343e-12 Final line search alpha, max atom move = 1 1.97343e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.062 | 36.062 | 36.062 | 0.0 | 93.18 Neigh | 0.24022 | 0.24022 | 0.24022 | 0.0 | 0.62 Comm | 0.69031 | 0.69031 | 0.69031 | 0.0 | 1.78 Output | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.00 Modify | 0.002589 | 0.002589 | 0.002589 | 0.0 | 0.01 Other | | 1.706 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74778 ave 74778 max 74778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74778 Ave neighs/atom = 644.638 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 : 601302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601302 -214.69535 -214.69535 -14.295361 42.434175 -3.3594555 -81.960804 -214.69535 0 601400 -214.69585 -214.69585 -0.00498372 0.25663864 0.24376278 -0.51535258 -214.69585 0 601500 -214.69585 -214.69585 -0.11105679 0.22563387 -0.38737114 -0.17143309 -214.69585 0 601600 -214.69585 -214.69585 0.13698635 0.077399157 0.40980316 -0.076243263 -214.69585 0 601700 -214.69585 -214.69585 0.16122209 0.095311304 0.22469801 0.16365694 -214.69585 0 601800 -214.69585 -214.69585 -0.0037308097 0.0019655404 -0.013334959 0.00017698939 -214.69585 0 601900 -214.69585 -214.69585 -0.00050500705 -0.00079660294 0.0012730321 -0.0019914503 -214.69585 0 602000 -214.69585 -214.69585 -0.0010204017 -0.0015262233 0.001133064 -0.0026680457 -214.69585 0 602100 -214.69585 -214.69585 -0.000147124 -0.00010681168 -0.00061959887 0.00028503856 -214.69585 0 602200 -214.69585 -214.69585 -0.0002470646 4.3258457e-06 -0.00049857007 -0.00024694957 -214.69585 0 602300 -214.69585 -214.69585 -1.9818919e-05 -1.1265581e-05 -5.3068315e-06 -4.2884346e-05 -214.69585 0 602400 -214.69585 -214.69585 -5.6852674e-08 -2.352572e-06 -3.1783949e-06 5.3604089e-06 -214.69585 0 602500 -214.69585 -214.69585 9.1166549e-08 5.9915048e-08 3.3071807e-08 1.8051279e-07 -214.69585 0 602596 -214.69585 -214.69585 -2.2482678e-10 -2.3310162e-09 -1.7373227e-09 3.3938586e-09 -214.69585 0 Loop time of 52.5248 on 1 procs for 1294 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.695352955 -214.695852665 -214.695852665 Force two-norm initial, final = 0.292583 1.43603e-11 Force max component initial, final = 0.255496 1.05805e-11 Final line search alpha, max atom move = 1 1.05805e-11 Iterations, force evaluations = 1294 2588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.816 | 48.816 | 48.816 | 0.0 | 92.94 Neigh | 0.60976 | 0.60976 | 0.60976 | 0.0 | 1.16 Comm | 0.74348 | 0.74348 | 0.74348 | 0.0 | 1.42 Output | 0.021016 | 0.021016 | 0.021016 | 0.0 | 0.04 Modify | 0.0034645 | 0.0034645 | 0.0034645 | 0.0 | 0.01 Other | | 2.331 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74798 ave 74798 max 74798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74798 Ave neighs/atom = 644.81 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602596 -214.73807 -214.73807 -19.12506 54.616569 -4.3789517 -107.6128 -214.73807 0 602600 -214.73855 -214.73855 54.853337 104.53744 18.213458 41.80911 -214.73855 0 602700 -214.73893 -214.73893 0.63451765 -0.75378942 1.2779933 1.3793491 -214.73893 0 602800 -214.73894 -214.73894 0.60944521 0.078871221 0.53501624 1.2144482 -214.73894 0 602900 -214.73894 -214.73894 -0.092924066 0.10586856 -0.99377543 0.60913468 -214.73894 0 603000 -214.73895 -214.73895 -0.32737044 -0.70489838 0.33030885 -0.6075218 -214.73895 0 603100 -214.73895 -214.73895 0.27522124 0.23009225 0.33811807 0.25745339 -214.73895 0 603200 -214.73895 -214.73895 0.0098681593 -0.027353834 -0.051819913 0.10877823 -214.73895 0 603300 -214.73895 -214.73895 -0.12970341 0.092849512 -0.1549549 -0.32700484 -214.73895 0 603400 -214.73895 -214.73895 -0.00033416731 -0.00016065454 -0.00023312157 -0.00060872582 -214.73895 0 603500 -214.73895 -214.73895 -6.0851693e-07 -1.152578e-08 -3.2822317e-06 1.4682067e-06 -214.73895 0 603600 -214.73895 -214.73895 -4.5292767e-10 -5.9543342e-09 -5.8248191e-09 1.042037e-08 -214.73895 0 603700 -214.73895 -214.73895 2.3269156e-08 3.3628707e-08 4.6744028e-09 3.1504358e-08 -214.73895 0 603800 -214.73895 -214.73895 9.2942689e-10 1.6154031e-09 9.7559399e-10 1.9728357e-10 -214.73895 0 603884 -214.73895 -214.73895 -1.3959512e-10 -1.7464927e-10 -2.3522415e-10 -8.9119367e-12 -214.73895 0 Loop time of 52.6015 on 1 procs for 1288 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.738072381 -214.738947383 -214.738947383 Force two-norm initial, final = 0.382603 1.48331e-12 Force max component initial, final = 0.335422 7.33122e-13 Final line search alpha, max atom move = 1 7.33122e-13 Iterations, force evaluations = 1288 2576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.596 | 48.596 | 48.596 | 0.0 | 92.38 Neigh | 0.88126 | 0.88126 | 0.88126 | 0.0 | 1.68 Comm | 0.82322 | 0.82322 | 0.82322 | 0.0 | 1.57 Output | 0.021131 | 0.021131 | 0.021131 | 0.0 | 0.04 Modify | 0.023831 | 0.023831 | 0.023831 | 0.0 | 0.05 Other | | 2.256 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603884 -214.79 -214.79 -23.277892 64.461459 -4.5403126 -129.75482 -214.79 0 603900 -214.79106 -214.79106 -1.5074436 -3.0944105 -0.73788491 -0.69003547 -214.79106 0 604000 -214.79128 -214.79128 -1.9681332 -3.4160662 -0.65799938 -1.830334 -214.79128 0 604100 -214.79128 -214.79128 0.024824665 -0.020183737 0.049055438 0.045602293 -214.79128 0 604200 -214.79128 -214.79128 0.0022810439 0.0084767423 -0.0047032189 0.0030696082 -214.79128 0 604300 -214.79128 -214.79128 -4.4750929e-05 0.0006992774 0.00015113616 -0.00098466635 -214.79128 0 604400 -214.79128 -214.79128 -1.9441477e-07 7.6100523e-08 -6.5260069e-07 -6.7441278e-09 -214.79128 0 604500 -214.79128 -214.79128 -7.5312233e-08 -1.5123278e-07 -1.2846457e-07 5.3760657e-08 -214.79128 0 604518 -214.79128 -214.79128 -1.6569707e-06 -1.020373e-07 -3.0535544e-06 -1.8153203e-06 -214.79128 0 Loop time of 26.4693 on 1 procs for 634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.78999613 -214.791284357 -214.791284357 Force two-norm initial, final = 0.459264 1.11131e-08 Force max component initial, final = 0.404376 9.51539e-09 Final line search alpha, max atom move = 1 9.51539e-09 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.063 | 24.063 | 24.063 | 0.0 | 90.91 Neigh | 0.83827 | 0.83827 | 0.83827 | 0.0 | 3.17 Comm | 0.43884 | 0.43884 | 0.43884 | 0.0 | 1.66 Output | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.00 Modify | 0.022097 | 0.022097 | 0.022097 | 0.0 | 0.08 Other | | 1.106 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604518 -214.84924 -214.84924 -26.047912 71.418436 -3.7839858 -145.77819 -214.84924 0 604600 -214.85086 -214.85086 0.97946416 -0.53297364 -1.6126955 5.0840616 -214.85086 0 604700 -214.85089 -214.85089 1.0088172 0.93122254 0.94537216 1.1498569 -214.85089 0 604800 -214.85091 -214.85091 -0.012227351 0.18725754 -0.13022409 -0.093715498 -214.85091 0 604900 -214.85091 -214.85091 0.0697171 0.081839258 0.095350471 0.031961572 -214.85091 0 605000 -214.85091 -214.85091 0.010178753 -0.0019912366 -0.0073872286 0.039914723 -214.85091 0 605011 -214.85091 -214.85091 -0.0024848245 -0.00077437309 -0.0074267658 0.00074666528 -214.85091 0 Loop time of 21.1978 on 1 procs for 493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.849240924 -214.850906924 -214.850906924 Force two-norm initial, final = 0.514529 3.12935e-05 Force max component initial, final = 0.454229 2.31386e-05 Final line search alpha, max atom move = 1 2.31386e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.736 | 18.736 | 18.736 | 0.0 | 88.38 Neigh | 1.2766 | 1.2766 | 1.2766 | 0.0 | 6.02 Comm | 0.35843 | 0.35843 | 0.35843 | 0.0 | 1.69 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0013788 | 0.0013788 | 0.0013788 | 0.0 | 0.01 Other | | 0.8256 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 108 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605011 -214.91328 -214.91328 -27.41769 74.803334 -2.4832582 -154.57315 -214.91328 0 605100 -214.91514 -214.91514 1.6989267 -0.43320286 1.8764914 3.6534915 -214.91514 0 605200 -214.91521 -214.91521 1.5366184 1.7522167 1.688805 1.1688336 -214.91521 0 605300 -214.91522 -214.91522 0.39546629 0.34563777 0.49684705 0.34391407 -214.91522 0 605400 -214.91522 -214.91522 0.5930894 0.37088942 0.71780151 0.69057727 -214.91522 0 605500 -214.91522 -214.91522 0.091954299 0.15262811 0.066918209 0.056316578 -214.91522 0 605600 -214.91522 -214.91522 0.0058602429 0.028680895 0.001450018 -0.012550184 -214.91522 0 605700 -214.91522 -214.91522 0.00029149963 0.0055004632 0.014155004 -0.018780968 -214.91522 0 605800 -214.91522 -214.91522 -0.007587753 -0.0039205035 0.015687689 -0.034530444 -214.91522 0 605900 -214.91522 -214.91522 0.000164208 9.4858161e-05 0.00032710127 7.0664574e-05 -214.91522 0 606000 -214.91522 -214.91522 -3.0197003e-05 -2.4515303e-05 -8.9896609e-05 2.3820903e-05 -214.91522 0 606100 -214.91522 -214.91522 7.4660261e-07 6.0173149e-07 9.7340028e-07 6.6467607e-07 -214.91522 0 606200 -214.91522 -214.91522 -1.461228e-10 -3.478957e-09 3.0215548e-09 1.9033794e-11 -214.91522 0 606300 -214.91522 -214.91522 -2.8387382e-09 3.4265612e-09 1.6412368e-09 -1.3584013e-08 -214.91522 0 606356 -214.91522 -214.91522 3.3384866e-10 2.5244858e-10 6.0003137e-10 1.4906604e-10 -214.91522 0 Loop time of 55.4899 on 1 procs for 1345 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.91328193 -214.915217225 -214.915217225 Force two-norm initial, final = 0.54434 2.51894e-12 Force max component initial, final = 0.481537 1.86905e-12 Final line search alpha, max atom move = 1 1.86905e-12 Iterations, force evaluations = 1345 2690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.947 | 50.947 | 50.947 | 0.0 | 91.81 Neigh | 1.3277 | 1.3277 | 1.3277 | 0.0 | 2.39 Comm | 0.92932 | 0.92932 | 0.92932 | 0.0 | 1.67 Output | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.00 Modify | 0.040504 | 0.040504 | 0.040504 | 0.0 | 0.07 Other | | 2.245 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606356 -214.97895 -214.97895 -27.916042 72.824187 -0.2803285 -156.29198 -214.97895 0 606400 -214.98088 -214.98088 5.0756008 10.793865 7.1839379 -2.7510009 -214.98088 0 606500 -214.98098 -214.98098 0.29243863 0.59196536 0.14273138 0.14261914 -214.98098 0 606600 -214.98098 -214.98098 -0.0080193635 -0.11137009 -0.1339657 0.2212777 -214.98098 0 606700 -214.98098 -214.98098 -0.0049049348 0.084106872 0.085362956 -0.18418463 -214.98098 0 606800 -214.98098 -214.98098 0.039465645 0.04130807 0.065977434 0.01111143 -214.98098 0 606900 -214.98098 -214.98098 -0.01229921 -0.005791576 -0.0059483809 -0.025157672 -214.98098 0 607000 -214.98098 -214.98098 0.0013474084 0.0020811312 -0.00077738676 0.0027384809 -214.98098 0 607100 -214.98098 -214.98098 7.8855904e-06 6.7905168e-06 7.721855e-06 9.1443993e-06 -214.98098 0 607102 -214.98098 -214.98098 -1.4109762e-07 -1.022914e-07 -1.4075095e-07 -1.8025052e-07 -214.98098 0 Loop time of 30.7497 on 1 procs for 746 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 = -214.978947555 -214.980978369 -214.980978369 Force two-norm initial, final = 0.546664 5.96835e-09 Force max component initial, final = 0.486789 1.86962e-09 Final line search alpha, max atom move = 0.5 9.34812e-10 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.238 | 28.238 | 28.238 | 0.0 | 91.83 Neigh | 0.7815 | 0.7815 | 0.7815 | 0.0 | 2.54 Comm | 0.64819 | 0.64819 | 0.64819 | 0.0 | 2.11 Output | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.00 Modify | 0.0020339 | 0.0020339 | 0.0020339 | 0.0 | 0.01 Other | | 1.08 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607102 -215.04245 -215.04245 -26.498633 65.709104 3.3363306 -148.54133 -215.04245 0 607200 -215.04432 -215.04432 -2.8331451 -8.1811517 -0.82599587 0.50771237 -215.04432 0 607300 -215.04434 -215.04434 -0.83301549 -0.71767935 -1.7203321 -0.061034999 -215.04434 0 607400 -215.04434 -215.04434 0.18912357 1.0498871 -0.70832433 0.22580797 -215.04434 0 607500 -215.04434 -215.04434 0.038062907 0.0074007233 0.10664388 0.00014411158 -215.04434 0 607600 -215.04434 -215.04434 0.07721431 0.096436041 0.044639771 0.090567118 -215.04434 0 607700 -215.04434 -215.04434 0.020501598 0.026910564 -0.011797397 0.046391628 -215.04434 0 607800 -215.04434 -215.04434 0.0097804812 -0.0043810458 0.031117994 0.0026044958 -215.04434 0 607900 -215.04434 -215.04434 -0.0012257749 -0.0014444242 -0.0013021625 -0.00093073812 -215.04434 0 608000 -215.04434 -215.04434 6.5628574e-05 7.7425936e-05 6.4400476e-05 5.5059311e-05 -215.04434 0 608100 -215.04434 -215.04434 -6.3633665e-06 -4.5373763e-05 2.0324869e-05 5.9587943e-06 -215.04434 0 608200 -215.04434 -215.04434 -2.9175941e-07 -2.1199466e-07 -3.6228272e-07 -3.0100086e-07 -215.04434 0 608269 -215.04434 -215.04434 3.5429706e-08 1.0287083e-07 1.7662607e-07 -1.7320778e-07 -215.04434 0 Loop time of 48.1131 on 1 procs for 1167 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.042453091 -215.044342485 -215.044342485 Force two-norm initial, final = 0.515324 8.39094e-10 Force max component initial, final = 0.462553 5.49943e-10 Final line search alpha, max atom move = 1 5.49943e-10 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.277 | 44.277 | 44.277 | 0.0 | 92.03 Neigh | 0.97614 | 0.97614 | 0.97614 | 0.0 | 2.03 Comm | 0.91926 | 0.91926 | 0.91926 | 0.0 | 1.91 Output | 0.037292 | 0.037292 | 0.037292 | 0.0 | 0.08 Modify | 0.0031557 | 0.0031557 | 0.0031557 | 0.0 | 0.01 Other | | 1.9 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608269 -215.09957 -215.09957 -24.046712 53.031309 7.4744402 -132.64589 -215.09957 0 608300 -215.10094 -215.10094 -7.1806766 18.695381 -23.053661 -17.18375 -215.10094 0 608400 -215.10108 -215.10108 -2.2666049 -0.56743754 -1.1815468 -5.0508304 -215.10108 0 608500 -215.10109 -215.10109 0.51447132 -0.19473077 0.27155307 1.4665917 -215.10109 0 608600 -215.10109 -215.10109 0.26937477 0.26848706 0.29557145 0.24406579 -215.10109 0 608700 -215.10109 -215.10109 -0.18375405 -0.24966306 0.056645146 -0.35824425 -215.10109 0 608800 -215.10109 -215.10109 0.13177821 0.068363017 0.14379515 0.18317647 -215.10109 0 608900 -215.10109 -215.10109 -0.015561302 0.030152769 -0.014554529 -0.062282146 -215.10109 0 609000 -215.10109 -215.10109 -0.014106951 0.0061274126 -0.023526822 -0.024921444 -215.10109 0 609100 -215.10109 -215.10109 0.00011042264 2.0043568e-05 -1.9174701e-05 0.00033039905 -215.10109 0 609200 -215.10109 -215.10109 -7.4909488e-07 -5.8739685e-07 -9.3348891e-07 -7.2639887e-07 -215.10109 0 609299 -215.10109 -215.10109 -6.1801075e-08 5.7114552e-08 -1.2831946e-07 -1.1419832e-07 -215.10109 0 Loop time of 42.5183 on 1 procs for 1030 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.099568821 -215.101094597 -215.101094597 Force two-norm initial, final = 0.453951 5.66048e-10 Force max component initial, final = 0.412975 3.99456e-10 Final line search alpha, max atom move = 1 3.99456e-10 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.978 | 38.978 | 38.978 | 0.0 | 91.67 Neigh | 0.94846 | 0.94846 | 0.94846 | 0.0 | 2.23 Comm | 0.71458 | 0.71458 | 0.71458 | 0.0 | 1.68 Output | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.00 Modify | 0.0028071 | 0.0028071 | 0.0028071 | 0.0 | 0.01 Other | | 1.874 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 609299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609299 -215.14603 -215.14603 -19.012713 35.912929 13.184307 -106.13538 -215.14603 0 609300 -215.1461 -215.1461 12.217962 16.889632 8.9874928 10.776762 -215.1461 0 609400 -215.14699 -215.14699 5.9995803 -0.24148966 9.9428648 8.2973657 -215.14699 0 609500 -215.14703 -215.14703 -0.094381545 0.44615404 -0.19882572 -0.53047295 -215.14703 0 609600 -215.14703 -215.14703 0.029062798 -0.079559881 0.22080018 -0.054051902 -215.14703 0 609700 -215.14703 -215.14703 0.07391193 0.16307732 -0.021202627 0.079861095 -215.14703 0 609800 -215.14703 -215.14703 -0.00093212622 -0.011420135 0.00241972 0.006204036 -215.14703 0 609900 -215.14703 -215.14703 0.0018226929 0.011011854 0.010527642 -0.016071417 -215.14703 0 610000 -215.14703 -215.14703 -2.3777615e-05 0.0005888353 -0.003003985 0.0023438168 -215.14703 0 610100 -215.14703 -215.14703 1.5794537e-06 3.286721e-06 5.0985361e-07 9.4178655e-07 -215.14703 0 610200 -215.14703 -215.14703 1.4024234e-06 8.3159439e-07 3.3326636e-06 4.3012118e-08 -215.14703 0 610300 -215.14703 -215.14703 -1.8431527e-08 -1.3408748e-08 -7.6316385e-09 -3.4254195e-08 -215.14703 0 610346 -215.14703 -215.14703 -2.995367e-09 -8.0699468e-10 -2.9670905e-09 -5.2120158e-09 -215.14703 0 Loop time of 43.7564 on 1 procs for 1047 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.146028576 -215.147030914 -215.147030914 Force two-norm initial, final = 0.358358 2.53137e-11 Force max component initial, final = 0.330383 1.6227e-11 Final line search alpha, max atom move = 1 1.6227e-11 Iterations, force evaluations = 1047 2093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.757 | 39.757 | 39.757 | 0.0 | 90.86 Neigh | 1.5723 | 1.5723 | 1.5723 | 0.0 | 3.59 Comm | 0.82122 | 0.82122 | 0.82122 | 0.0 | 1.88 Output | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.00 Modify | 0.002862 | 0.002862 | 0.002862 | 0.0 | 0.01 Other | | 1.602 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 129 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610346 -215.17812 -215.17812 -12.956348 14.007958 19.540812 -72.417815 -215.17812 0 610400 -215.17854 -215.17854 -3.9295839 -4.596041 -2.1673677 -5.0253432 -215.17854 0 610500 -215.17859 -215.17859 -0.29509983 0.19722868 -0.049869319 -1.0326589 -215.17859 0 610600 -215.17859 -215.17859 -0.18678379 -0.027378595 -0.49768968 -0.035283098 -215.17859 0 610700 -215.17859 -215.17859 -0.0022565017 0.010358944 0.010689978 -0.027818426 -215.17859 0 610800 -215.17859 -215.17859 0.0052133992 0.0084637011 0.0015536049 0.0056228916 -215.17859 0 610900 -215.17859 -215.17859 -0.0049019887 -0.0020465813 -0.011021901 -0.0016374835 -215.17859 0 611000 -215.17859 -215.17859 -0.0036480454 -0.0039243785 -0.004278146 -0.0027416117 -215.17859 0 611100 -215.17859 -215.17859 -0.0083506147 -0.010509045 -0.00099538685 -0.013547412 -215.17859 0 611200 -215.17859 -215.17859 0.00083269063 0.0013345112 0.0031924985 -0.0020289379 -215.17859 0 611300 -215.17859 -215.17859 -4.6617915e-05 -0.0001519001 -0.00024469797 0.00025674432 -215.17859 0 611400 -215.17859 -215.17859 2.5561509e-05 2.4285147e-05 9.3360729e-05 -4.0961349e-05 -215.17859 0 611500 -215.17859 -215.17859 3.6284516e-09 -7.3384493e-10 6.9544383e-09 4.6647614e-09 -215.17859 0 611600 -215.17859 -215.17859 -1.8567004e-09 -2.2168307e-08 -2.1234452e-09 1.8721651e-08 -215.17859 0 611643 -215.17859 -215.17859 -1.1565932e-08 -8.7335626e-09 -1.3972911e-08 -1.1991321e-08 -215.17859 0 Loop time of 53.5339 on 1 procs for 1297 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.178115974 -215.178594765 -215.178594765 Force two-norm initial, final = 0.242581 6.53895e-11 Force max component initial, final = 0.225396 4.34841e-11 Final line search alpha, max atom move = 1 4.34841e-11 Iterations, force evaluations = 1297 2594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.415 | 49.415 | 49.415 | 0.0 | 92.31 Neigh | 1.1451 | 1.1451 | 1.1451 | 0.0 | 2.14 Comm | 0.93898 | 0.93898 | 0.93898 | 0.0 | 1.75 Output | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.00 Modify | 0.023851 | 0.023851 | 0.023851 | 0.0 | 0.04 Other | | 2.01 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 106 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611643 -215.19341 -215.19341 -6.1677053 -9.9703286 25.537115 -34.069902 -215.19341 0 611700 -215.19352 -215.19352 0.5536271 4.3787862 -0.1037237 -2.6141812 -215.19352 0 611800 -215.19353 -215.19353 -0.37386765 -0.10699696 -0.57084762 -0.44375836 -215.19353 0 611900 -215.19353 -215.19353 -0.21487062 -0.078880516 -0.30366173 -0.26206961 -215.19353 0 612000 -215.19353 -215.19353 -0.23342132 -0.078345286 -0.37097423 -0.25094444 -215.19353 0 612100 -215.19353 -215.19353 -0.0047128528 0.020138065 -0.013368697 -0.020907926 -215.19353 0 612200 -215.19353 -215.19353 -0.00019200639 0.00083709305 -0.00059500233 -0.00081810989 -215.19353 0 612300 -215.19353 -215.19353 -0.00012324824 2.2572674e-05 0.00028190432 -0.00067422173 -215.19353 0 612325 -215.19353 -215.19353 2.0704907e-05 2.3919876e-05 8.6973587e-05 -4.8778743e-05 -215.19353 0 Loop time of 27.7066 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.193411126 -215.193529749 -215.193529749 Force two-norm initial, final = 0.138257 4.05709e-07 Force max component initial, final = 0.106031 2.7064e-07 Final line search alpha, max atom move = 1 2.7064e-07 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.648 | 25.648 | 25.648 | 0.0 | 92.57 Neigh | 0.26072 | 0.26072 | 0.26072 | 0.0 | 0.94 Comm | 0.55446 | 0.55446 | 0.55446 | 0.0 | 2.00 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.0018194 | 0.0018194 | 0.0018194 | 0.0 | 0.01 Other | | 1.241 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612325 -215.19135 -215.19135 0.84100811 -33.854698 31.045862 5.3318608 -215.19135 0 612400 -215.19138 -215.19138 0.17324721 -0.48829872 0.43314383 0.57489652 -215.19138 0 612500 -215.19138 -215.19138 -0.093089033 -0.51651757 0.29057015 -0.053319686 -215.19138 0 612600 -215.19138 -215.19138 -0.014924664 -0.014431331 -0.018483283 -0.011859376 -215.19138 0 612700 -215.19138 -215.19138 0.015074576 0.006425459 0.022192615 0.016605653 -215.19138 0 612730 -215.19138 -215.19138 7.3300954e-05 -0.00023978096 0.00016625625 0.00029342757 -215.19138 0 Loop time of 16.4044 on 1 procs for 405 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.191348992 -215.191377307 -215.191377307 Force two-norm initial, final = 0.144151 3.11944e-06 Force max component initial, final = 0.105357 9.13151e-07 Final line search alpha, max atom move = 1 9.13151e-07 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.55 | 15.55 | 15.55 | 0.0 | 94.79 Neigh | 0.097704 | 0.097704 | 0.097704 | 0.0 | 0.60 Comm | 0.24101 | 0.24101 | 0.24101 | 0.0 | 1.47 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.01 Other | | 0.514 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 612730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612730 -215.17338 -215.17338 7.433296 -55.404393 35.565055 42.139226 -215.17338 0 612800 -215.17357 -215.17357 -0.18766541 1.347634 -2.4643761 0.55374583 -215.17357 0 612900 -215.17358 -215.17358 -0.098931854 0.10040884 -0.30668525 -0.090519145 -215.17358 0 613000 -215.17358 -215.17358 -0.10947085 -0.26922318 -0.11642058 0.057231224 -215.17358 0 613100 -215.17358 -215.17358 -0.072340018 -0.056745425 -0.10254808 -0.057726547 -215.17358 0 613200 -215.17358 -215.17358 0.00031354237 0.00030705602 0.00013975709 0.00049381399 -215.17358 0 613300 -215.17358 -215.17358 2.7294439e-07 8.6946385e-06 1.1404076e-06 -9.016213e-06 -215.17358 0 613400 -215.17358 -215.17358 9.9098873e-08 -8.8514697e-08 3.0131961e-07 8.4491709e-08 -215.17358 0 613500 -215.17358 -215.17358 -7.6050541e-10 -3.0329329e-09 -1.0170341e-09 1.7684507e-09 -215.17358 0 613600 -215.17358 -215.17358 -2.4604454e-09 -1.1636969e-09 6.7904984e-11 -6.2855443e-09 -215.17358 0 613700 -215.17358 -215.17358 2.6041106e-09 2.1315255e-09 2.6567399e-09 3.0240663e-09 -215.17358 0 613721 -215.17358 -215.17358 -1.3996314e-11 1.4893517e-10 -3.9919138e-10 2.0826727e-10 -215.17358 0 Loop time of 40.3182 on 1 procs for 991 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.173380878 -215.173576296 -215.173576296 Force two-norm initial, final = 0.245026 1.94466e-12 Force max component initial, final = 0.172422 1.24215e-12 Final line search alpha, max atom move = 1 1.24215e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.809 | 37.809 | 37.809 | 0.0 | 93.78 Neigh | 0.4231 | 0.4231 | 0.4231 | 0.0 | 1.05 Comm | 0.69257 | 0.69257 | 0.69257 | 0.0 | 1.72 Output | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.00 Modify | 0.0027237 | 0.0027237 | 0.0027237 | 0.0 | 0.01 Other | | 1.39 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 613721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613721 -215.14259 -215.14259 12.915757 -71.61399 37.698929 72.662333 -215.14259 0 613800 -215.14309 -215.14309 -0.05338293 0.63356602 -0.97826878 0.18455397 -215.14309 0 613900 -215.1431 -215.1431 0.060134842 0.14458788 0.42297702 -0.38716037 -215.1431 0 614000 -215.1431 -215.1431 -0.07453423 -0.092781398 -0.14938289 0.018561592 -215.1431 0 614100 -215.1431 -215.1431 -0.050529262 -0.049941378 -0.03451397 -0.067132438 -215.1431 0 614183 -215.1431 -215.1431 5.8107507e-05 4.5613466e-05 5.1007774e-05 7.770128e-05 -215.1431 0 Loop time of 19.1457 on 1 procs for 462 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.142593214 -215.143096838 -215.143096838 Force two-norm initial, final = 0.342073 4.20363e-07 Force max component initial, final = 0.226141 2.41793e-07 Final line search alpha, max atom move = 1 2.41793e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.473 | 17.473 | 17.473 | 0.0 | 91.26 Neigh | 0.54952 | 0.54952 | 0.54952 | 0.0 | 2.87 Comm | 0.26898 | 0.26898 | 0.26898 | 0.0 | 1.40 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0012286 | 0.0012286 | 0.0012286 | 0.0 | 0.01 Other | | 0.8532 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614183 -215.10308 -215.10308 17.644927 -81.465369 38.75194 95.648211 -215.10308 0 614200 -215.10374 -215.10374 4.8167785 5.1208703 3.2473968 6.0820684 -215.10374 0 614300 -215.10388 -215.10388 0.17602365 0.12712175 0.215466 0.18548321 -215.10388 0 614400 -215.10389 -215.10389 0.050222743 0.039799927 0.044126825 0.066741476 -215.10389 0 614500 -215.10389 -215.10389 0.12785451 0.15179863 0.1077837 0.12398119 -215.10389 0 614600 -215.10389 -215.10389 0.014712908 0.00022406169 0.033916324 0.0099983381 -215.10389 0 614700 -215.10389 -215.10389 4.7380976e-05 0.00033524376 -0.00015321229 -3.9888538e-05 -215.10389 0 614800 -215.10389 -215.10389 1.6206991e-05 4.3449047e-05 -4.1563716e-06 9.3282992e-06 -215.10389 0 614823 -215.10389 -215.10389 -1.1328799e-06 -7.1035436e-06 7.8062136e-06 -4.1013097e-06 -215.10389 0 Loop time of 26.563 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.103076667 -215.103885355 -215.103885355 Force two-norm initial, final = 0.414133 4.50022e-08 Force max component initial, final = 0.297702 2.42945e-08 Final line search alpha, max atom move = 1 2.42945e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.401 | 24.401 | 24.401 | 0.0 | 91.86 Neigh | 0.77779 | 0.77779 | 0.77779 | 0.0 | 2.93 Comm | 0.56837 | 0.56837 | 0.56837 | 0.0 | 2.14 Output | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.00 Modify | 0.0016901 | 0.0016901 | 0.0016901 | 0.0 | 0.01 Other | | 0.8136 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 65 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614823 -215.05914 -215.05914 19.3215 -85.80867 37.337286 106.43588 -215.05914 0 614900 -215.0601 -215.0601 6.1105835 3.8812189 9.3954064 5.0551251 -215.0601 0 615000 -215.06012 -215.06012 -0.18368997 0.26424852 -0.53532244 -0.279996 -215.06012 0 615100 -215.06012 -215.06012 -0.016372786 0.0032349128 -0.032735899 -0.019617371 -215.06012 0 615200 -215.06012 -215.06012 -0.050102252 -0.036022247 -0.031232899 -0.083051612 -215.06012 0 615300 -215.06012 -215.06012 0.0020733494 0.00089772585 0.0050989066 0.00022341568 -215.06012 0 615400 -215.06012 -215.06012 -0.00052552158 -0.00050147979 -0.00056953021 -0.00050555475 -215.06012 0 615423 -215.06012 -215.06012 6.1714612e-06 1.7206616e-05 5.1396667e-05 -5.00889e-05 -215.06012 0 Loop time of 25.2822 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.05913929 -215.060118895 -215.060118895 Force two-norm initial, final = 0.44684 6.1537e-07 Force max component initial, final = 0.331316 1.59979e-07 Final line search alpha, max atom move = 1 1.59979e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.744 | 22.744 | 22.744 | 0.0 | 89.96 Neigh | 0.94188 | 0.94188 | 0.94188 | 0.0 | 3.73 Comm | 0.5628 | 0.5628 | 0.5628 | 0.0 | 2.23 Output | 0.016696 | 0.016696 | 0.016696 | 0.0 | 0.07 Modify | 0.02193 | 0.02193 | 0.02193 | 0.0 | 0.09 Other | | 0.9944 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74706 ave 74706 max 74706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74706 Ave neighs/atom = 644.017 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 : 615423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615423 -215.0148 -215.0148 20.026581 -84.135607 34.825912 109.38944 -215.0148 0 615500 -215.01578 -215.01578 -1.539966 -10.154746 1.4448956 4.0899525 -215.01578 0 615600 -215.01579 -215.01579 -0.20292788 -0.25138675 0.087494297 -0.44489117 -215.01579 0 615700 -215.01579 -215.01579 -0.041895451 -0.063242991 -0.015664005 -0.046779358 -215.01579 0 615800 -215.01579 -215.01579 -9.0738581e-05 0.00020272882 -0.00043538028 -3.9564281e-05 -215.01579 0 615900 -215.01579 -215.01579 1.4819082e-05 4.2226153e-05 5.0146985e-07 1.7296226e-06 -215.01579 0 616000 -215.01579 -215.01579 1.8731384e-08 1.5210441e-08 3.4163057e-09 3.7567406e-08 -215.01579 0 616008 -215.01579 -215.01579 -3.9840055e-08 -1.177658e-08 -6.8629431e-08 -3.9114155e-08 -215.01579 0 Loop time of 24.0429 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.014798933 -215.015793504 -215.015793504 Force two-norm initial, final = 0.44892 2.85641e-10 Force max component initial, final = 0.340554 2.1365e-10 Final line search alpha, max atom move = 1 2.1365e-10 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.197 | 22.197 | 22.197 | 0.0 | 92.32 Neigh | 0.45903 | 0.45903 | 0.45903 | 0.0 | 1.91 Comm | 0.4082 | 0.4082 | 0.4082 | 0.0 | 1.70 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.0015039 | 0.0015039 | 0.0015039 | 0.0 | 0.01 Other | | 0.9768 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74694 ave 74694 max 74694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74694 Ave neighs/atom = 643.914 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616008 -214.9735 -214.9735 18.500284 -76.919012 30.417058 102.00281 -214.9735 0 616100 -214.97435 -214.97435 -5.5753511 0.66057053 -14.86865 -2.5179734 -214.97435 0 616200 -214.97436 -214.97436 -0.065969114 -0.043074802 -0.053160157 -0.10167238 -214.97436 0 616300 -214.97436 -214.97436 0.0093258475 -0.0014454271 0.046142806 -0.016719836 -214.97436 0 616353 -214.97436 -214.97436 0.00052262951 0.00030355558 0.00038572796 0.000878605 -214.97436 0 Loop time of 14.5629 on 1 procs for 345 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.973504627 -214.974360807 -214.974360807 Force two-norm initial, final = 0.414405 5.92571e-06 Force max component initial, final = 0.3176 2.73529e-06 Final line search alpha, max atom move = 1 2.73529e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.924 | 12.924 | 12.924 | 0.0 | 88.75 Neigh | 0.69533 | 0.69533 | 0.69533 | 0.0 | 4.77 Comm | 0.20412 | 0.20412 | 0.20412 | 0.0 | 1.40 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.01 Other | | 0.7384 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74626 ave 74626 max 74626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74626 Ave neighs/atom = 643.328 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 : 616353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616353 -214.93798 -214.93798 15.930759 -65.294928 24.807772 88.279435 -214.93798 0 616400 -214.93858 -214.93858 1.6205092 2.8788028 -0.51263449 2.4953592 -214.93858 0 616500 -214.9386 -214.9386 1.0223105 2.698186 0.94524667 -0.5765012 -214.9386 0 616600 -214.9386 -214.9386 0.22664811 0.62560475 0.04969122 0.0046483519 -214.9386 0 616700 -214.93861 -214.93861 -1.0935831 -0.24591358 -0.3999026 -2.634933 -214.93861 0 616800 -214.93861 -214.93861 0.019060336 -0.0089672874 0.05056478 0.015583514 -214.93861 0 616900 -214.93861 -214.93861 0.016866484 -0.018242669 0.047896937 0.020945183 -214.93861 0 617000 -214.93861 -214.93861 0.0030430292 -0.00084797595 0.0034270162 0.0065500474 -214.93861 0 617100 -214.93861 -214.93861 0.00011560596 0.00011855585 4.7017194e-06 0.0002235603 -214.93861 0 617200 -214.93861 -214.93861 2.7403252e-06 2.5838902e-06 2.8955725e-06 2.7415129e-06 -214.93861 0 617269 -214.93861 -214.93861 -2.0245334e-08 -5.2788183e-08 2.2971616e-08 -3.0919434e-08 -214.93861 0 Loop time of 37.6642 on 1 procs for 916 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.937978861 -214.93861097 -214.93861097 Force two-norm initial, final = 0.355326 2.0514e-10 Force max component initial, final = 0.274906 1.64441e-10 Final line search alpha, max atom move = 1 1.64441e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.77 | 34.77 | 34.77 | 0.0 | 92.32 Neigh | 0.692 | 0.692 | 0.692 | 0.0 | 1.84 Comm | 0.63088 | 0.63088 | 0.63088 | 0.0 | 1.68 Output | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.00 Modify | 0.002409 | 0.002409 | 0.002409 | 0.0 | 0.01 Other | | 1.568 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74514 ave 74514 max 74514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74514 Ave neighs/atom = 642.362 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617269 -214.91029 -214.91029 12.418848 -50.716812 18.777425 69.19593 -214.91029 0 617300 -214.91064 -214.91064 -1.0328759 -3.3007611 -2.0451096 2.2472429 -214.91064 0 617400 -214.91067 -214.91067 -0.88990187 -0.43453189 -1.5815269 -0.65364683 -214.91067 0 617500 -214.91067 -214.91067 0.03723461 -0.11802069 0.46186769 -0.23214317 -214.91067 0 617600 -214.91067 -214.91067 0.22753144 0.18841426 0.039955565 0.45422451 -214.91067 0 617700 -214.91067 -214.91067 0.0036501036 0.0059948452 0.025945009 -0.020989544 -214.91067 0 617800 -214.91067 -214.91067 0.010391343 0.011064294 0.012859709 0.0072500257 -214.91067 0 617900 -214.91067 -214.91067 0.025146581 0.0092039456 0.044877824 0.021357973 -214.91067 0 618000 -214.91067 -214.91067 0.00047584344 0.00028776744 -0.0086681377 0.0098079006 -214.91067 0 618100 -214.91067 -214.91067 7.2422508e-06 -6.7085618e-05 9.160403e-05 -2.7916598e-06 -214.91067 0 618108 -214.91067 -214.91067 1.0784457e-05 -3.9893274e-05 0.00013482539 -6.2578748e-05 -214.91067 0 Loop time of 34.7222 on 1 procs for 839 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 = -214.910285345 -214.910670984 -214.910670984 Force two-norm initial, final = 0.277253 4.87615e-07 Force max component initial, final = 0.215503 4.19898e-07 Final line search alpha, max atom move = 1 4.19898e-07 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.167 | 32.167 | 32.167 | 0.0 | 92.64 Neigh | 0.63891 | 0.63891 | 0.63891 | 0.0 | 1.84 Comm | 0.46246 | 0.46246 | 0.46246 | 0.0 | 1.33 Output | 0.04129 | 0.04129 | 0.04129 | 0.0 | 0.12 Modify | 0.0023472 | 0.0023472 | 0.0023472 | 0.0 | 0.01 Other | | 1.411 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74710 ave 74710 max 74710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74710 Ave neighs/atom = 644.052 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 : 618108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618108 -214.89186 -214.89186 8.2245198 -33.701476 12.301421 46.073614 -214.89186 0 618200 -214.89203 -214.89203 -0.46184616 -0.4337934 -0.58290759 -0.3688375 -214.89203 0 618300 -214.89203 -214.89203 -0.016879919 0.19113777 -0.047697187 -0.19408034 -214.89203 0 618400 -214.89203 -214.89203 -0.031117494 -0.052247983 -0.016304946 -0.024799552 -214.89203 0 618500 -214.89203 -214.89203 9.4003288e-06 -0.002117165 0.0018472081 0.00029815785 -214.89203 0 618600 -214.89203 -214.89203 3.0450527e-05 -0.0001191012 -6.5470833e-05 0.00027592362 -214.89203 0 618700 -214.89203 -214.89203 -1.1372027e-07 -2.1464091e-07 -1.4380522e-07 1.7285316e-08 -214.89203 0 618800 -214.89203 -214.89203 3.3009097e-07 3.389415e-07 2.4671573e-07 4.0461568e-07 -214.89203 0 618861 -214.89203 -214.89203 1.1122305e-09 4.3658672e-09 -2.6728962e-09 1.6437206e-09 -214.89203 0 Loop time of 32.4425 on 1 procs for 753 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 = -214.89185712 -214.89202954 -214.89202954 Force two-norm initial, final = 0.184402 1.88806e-11 Force max component initial, final = 0.143504 1.36006e-11 Final line search alpha, max atom move = 1 1.36006e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.42 | 30.42 | 30.42 | 0.0 | 93.77 Neigh | 0.27914 | 0.27914 | 0.27914 | 0.0 | 0.86 Comm | 0.62988 | 0.62988 | 0.62988 | 0.0 | 1.94 Output | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.00 Modify | 0.0020041 | 0.0020041 | 0.0020041 | 0.0 | 0.01 Other | | 1.111 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 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 : 618861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618861 -214.88357 -214.88357 3.6701603 -15.504483 5.5034514 21.011512 -214.88357 0 618900 -214.88361 -214.88361 0.041879988 0.074878748 -0.16745479 0.21821601 -214.88361 0 619000 -214.88361 -214.88361 -0.039366931 0.071611369 -0.14574274 -0.043969425 -214.88361 0 619100 -214.88361 -214.88361 -0.027487202 0.018145561 -0.08782443 -0.012782738 -214.88361 0 619200 -214.88361 -214.88361 0.044368241 0.025592165 -0.076656541 0.1841691 -214.88361 0 619300 -214.88361 -214.88361 -0.003539597 0.0017451302 -0.0011394865 -0.011224435 -214.88361 0 619400 -214.88361 -214.88361 -0.00011808545 -0.00013980027 -6.7674946e-05 -0.00014678114 -214.88361 0 619500 -214.88361 -214.88361 -3.7174951e-07 -7.870207e-07 3.8799913e-06 -4.2082191e-06 -214.88361 0 619600 -214.88361 -214.88361 1.5019994e-08 3.0330037e-08 5.9034325e-09 8.8265113e-09 -214.88361 0 619623 -214.88361 -214.88361 -8.3618527e-09 -1.3876025e-08 8.7419318e-09 -1.9951465e-08 -214.88361 0 Loop time of 32.677 on 1 procs for 762 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 = -214.883568587 -214.883607398 -214.883607398 Force two-norm initial, final = 0.084354 9.54735e-11 Force max component initial, final = 0.0654477 6.21442e-11 Final line search alpha, max atom move = 1 6.21442e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.957 | 30.957 | 30.957 | 0.0 | 94.74 Neigh | 0.14257 | 0.14257 | 0.14257 | 0.0 | 0.44 Comm | 0.48161 | 0.48161 | 0.48161 | 0.0 | 1.47 Output | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.00 Modify | 0.038764 | 0.038764 | 0.038764 | 0.0 | 0.12 Other | | 1.056 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 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 : 619623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619623 -214.88579 -214.88579 -1.1671665 3.5098459 -1.528454 -5.4828916 -214.88579 0 619700 -214.88579 -214.88579 0.014432291 -0.016861732 -0.12374052 0.18389913 -214.88579 0 619800 -214.88579 -214.88579 0.02951117 0.11572939 -0.21474415 0.18754828 -214.88579 0 619900 -214.88579 -214.88579 0.085645686 0.23121775 -0.1172748 0.1429941 -214.88579 0 620000 -214.88579 -214.88579 -0.0027191542 -0.018343949 0.0097039857 0.00048250088 -214.88579 0 620100 -214.88579 -214.88579 9.1561464e-05 5.673523e-05 5.9594505e-05 0.00015835466 -214.88579 0 620200 -214.88579 -214.88579 8.6605546e-08 2.0731964e-07 8.5967528e-08 -3.3470526e-08 -214.88579 0 620300 -214.88579 -214.88579 6.9448558e-08 3.923064e-08 9.8151295e-08 7.096374e-08 -214.88579 0 620378 -214.88579 -214.88579 4.0848892e-09 -1.0930613e-09 8.9834822e-09 4.3642469e-09 -214.88579 0 Loop time of 32.3386 on 1 procs for 755 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 = -214.885786867 -214.885793427 -214.885793427 Force two-norm initial, final = 0.0216593 3.69212e-11 Force max component initial, final = 0.0170788 2.79829e-11 Final line search alpha, max atom move = 1 2.79829e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.483 | 30.483 | 30.483 | 0.0 | 94.26 Neigh | 0.090316 | 0.090316 | 0.090316 | 0.0 | 0.28 Comm | 0.40583 | 0.40583 | 0.40583 | 0.0 | 1.25 Output | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.00 Modify | 0.0021396 | 0.0021396 | 0.0021396 | 0.0 | 0.01 Other | | 1.357 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 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 : 620378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620378 -214.89842 -214.89842 -5.5570755 22.455858 -8.1339683 -30.993116 -214.89842 0 620400 -214.89849 -214.89849 -0.19197124 0.35877033 -0.51661274 -0.41807131 -214.89849 0 620500 -214.8985 -214.8985 0.047083542 0.055743587 0.044886627 0.040620411 -214.8985 0 620600 -214.8985 -214.8985 0.0069412451 0.011618113 0.006567232 0.0026383904 -214.8985 0 620700 -214.8985 -214.8985 -0.00044197625 0.00025324345 -0.0007657776 -0.00081339459 -214.8985 0 620800 -214.8985 -214.8985 -2.9792139e-06 8.5449426e-06 -5.9599296e-05 4.2116712e-05 -214.8985 0 620900 -214.8985 -214.8985 9.0321308e-07 1.0667015e-06 1.234934e-06 4.080037e-07 -214.8985 0 621000 -214.8985 -214.8985 -1.5897004e-08 -9.9235987e-09 7.3164971e-09 -4.5083911e-08 -214.8985 0 621036 -214.8985 -214.8985 1.6995748e-09 -3.3532525e-09 1.0985609e-09 7.353416e-09 -214.8985 0 Loop time of 28.4277 on 1 procs for 658 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 = -214.898418396 -214.89849941 -214.89849941 Force two-norm initial, final = 0.123622 2.80755e-11 Force max component initial, final = 0.0965406 2.2906e-11 Final line search alpha, max atom move = 1 2.2906e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.179 | 26.179 | 26.179 | 0.0 | 92.09 Neigh | 0.28363 | 0.28363 | 0.28363 | 0.0 | 1.00 Comm | 0.48742 | 0.48742 | 0.48742 | 0.0 | 1.71 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.0017927 | 0.0017927 | 0.0017927 | 0.0 | 0.01 Other | | 1.475 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 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 : 621036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621036 -214.92087 -214.92087 -9.6672715 40.256881 -14.785191 -54.473504 -214.92087 0 621100 -214.92111 -214.92111 0.84232262 2.8607193 -1.3465077 1.0127562 -214.92111 0 621200 -214.92111 -214.92111 -0.16183773 -0.54833706 0.70126975 -0.63844587 -214.92111 0 621300 -214.92111 -214.92111 -0.22129502 -0.011761929 -0.54618306 -0.10594007 -214.92111 0 621400 -214.92111 -214.92111 -1.2845609 -0.51507065 -0.92713904 -2.4114731 -214.92111 0 621500 -214.92111 -214.92111 -0.0062378115 -0.047096329 -0.0040970274 0.032479922 -214.92111 0 621600 -214.92111 -214.92111 0.0021400794 0.0039189546 0.0054595574 -0.0029582738 -214.92111 0 621695 -214.92111 -214.92111 -0.00081547092 3.5263744e-05 -0.0026827322 0.00020105573 -214.92111 0 Loop time of 28.6281 on 1 procs for 659 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 = -214.920866802 -214.921113834 -214.921113834 Force two-norm initial, final = 0.218917 9.32345e-06 Force max component initial, final = 0.169673 8.35612e-06 Final line search alpha, max atom move = 1 8.35612e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.511 | 26.511 | 26.511 | 0.0 | 92.61 Neigh | 0.41394 | 0.41394 | 0.41394 | 0.0 | 1.45 Comm | 0.55925 | 0.55925 | 0.55925 | 0.0 | 1.95 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.022211 | 0.022211 | 0.022211 | 0.0 | 0.08 Other | | 1.121 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 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 : 621695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621695 -214.95201 -214.95201 -13.968969 55.16632 -20.833253 -76.239974 -214.95201 0 621700 -214.95231 -214.95231 -27.962018 -9.2916845 -51.407921 -23.18645 -214.95231 0 621800 -214.95249 -214.95249 -1.5436273 -4.7117281 1.5905567 -1.5097105 -214.95249 0 621900 -214.95249 -214.95249 -0.0090025021 0.073759251 0.026326668 -0.12709343 -214.95249 0 622000 -214.95249 -214.95249 0.042608542 0.044110504 0.10548382 -0.021768702 -214.95249 0 622100 -214.95249 -214.95249 -0.00067231645 0.0081859222 -0.0064475121 -0.0037553595 -214.95249 0 622200 -214.95249 -214.95249 -7.4805355e-08 -2.433283e-06 -5.8485777e-06 8.0574446e-06 -214.95249 0 622236 -214.95249 -214.95249 -4.5321629e-08 -6.7011965e-08 1.8281902e-08 -8.7234825e-08 -214.95249 0 Loop time of 24.0341 on 1 procs for 541 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 = -214.952013363 -214.952489582 -214.952489582 Force two-norm initial, final = 0.304238 2.0954e-09 Force max component initial, final = 0.237454 4.52167e-10 Final line search alpha, max atom move = 0.5 2.26083e-10 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.756 | 21.756 | 21.756 | 0.0 | 90.52 Neigh | 1.0055 | 1.0055 | 1.0055 | 0.0 | 4.18 Comm | 0.52824 | 0.52824 | 0.52824 | 0.0 | 2.20 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.00 Modify | 0.0017397 | 0.0017397 | 0.0017397 | 0.0 | 0.01 Other | | 0.7425 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74562 ave 74562 max 74562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74562 Ave neighs/atom = 642.776 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622236 -214.99018 -214.99018 -16.335853 68.563167 -26.136986 -91.433739 -214.99018 0 622300 -214.99087 -214.99087 0.81585857 0.053663793 1.0987759 1.295136 -214.99087 0 622400 -214.99089 -214.99089 -0.034223842 -0.95555947 0.11761664 0.73527131 -214.99089 0 622500 -214.99089 -214.99089 -0.014968881 0.010315417 -0.057733466 0.0025114059 -214.99089 0 622600 -214.99089 -214.99089 -0.026681588 0.04634797 0.033476072 -0.15986881 -214.99089 0 622700 -214.99089 -214.99089 -1.277965e-05 2.9293715e-06 -1.0501883e-05 -3.076644e-05 -214.99089 0 622800 -214.99089 -214.99089 -6.9672773e-06 -1.4367932e-05 -1.3088259e-05 6.5543598e-06 -214.99089 0 622900 -214.99089 -214.99089 -1.292555e-07 5.6353993e-08 -8.614206e-08 -3.5797843e-07 -214.99089 0 623000 -214.99089 -214.99089 1.6757161e-08 1.7059643e-08 1.5355735e-08 1.7856107e-08 -214.99089 0 623077 -214.99089 -214.99089 -8.934846e-10 -2.6801985e-09 -7.1761114e-10 7.1735579e-10 -214.99089 0 Loop time of 37.117 on 1 procs for 841 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 = -214.990176139 -214.990886274 -214.990886274 Force two-norm initial, final = 0.370014 1.16527e-11 Force max component initial, final = 0.284746 8.34364e-12 Final line search alpha, max atom move = 1 8.34364e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.805 | 33.805 | 33.805 | 0.0 | 91.08 Neigh | 1.1467 | 1.1467 | 1.1467 | 0.0 | 3.09 Comm | 0.71712 | 0.71712 | 0.71712 | 0.0 | 1.93 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.00 Modify | 0.0022955 | 0.0022955 | 0.0022955 | 0.0 | 0.01 Other | | 1.445 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74710 ave 74710 max 74710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74710 Ave neighs/atom = 644.052 Neighbor list builds = 98 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623077 -215.03301 -215.03301 -18.383144 77.580882 -30.926234 -101.80408 -215.03301 0 623100 -215.03378 -215.03378 8.3562323 -6.876817 19.842755 12.102759 -215.03378 0 623200 -215.0339 -215.0339 -0.13371486 -1.0419361 -0.14705915 0.78785061 -215.0339 0 623300 -215.0339 -215.0339 0.020597576 0.038956852 0.0029790013 0.019856876 -215.0339 0 623400 -215.0339 -215.0339 0.080124851 -0.041496227 0.14910318 0.13276759 -215.0339 0 623500 -215.0339 -215.0339 0.0046926403 0.010551285 -0.045124745 0.048651381 -215.0339 0 623600 -215.0339 -215.0339 0.03805318 0.019323519 0.044996409 0.049839613 -215.0339 0 623700 -215.0339 -215.0339 0.0025164302 0.00010848164 -0.0021582192 0.0095990282 -215.0339 0 623800 -215.0339 -215.0339 -8.936691e-05 0.00040280326 -1.7153269e-05 -0.00065375072 -215.0339 0 623900 -215.0339 -215.0339 -5.2112681e-06 -0.00019424352 0.00017514479 3.46493e-06 -215.0339 0 624000 -215.0339 -215.0339 -4.4029224e-08 -4.7593386e-07 4.2083574e-07 -7.6989553e-08 -215.0339 0 624082 -215.0339 -215.0339 2.9936764e-09 3.8060862e-09 1.5671058e-09 3.6078371e-09 -215.0339 0 Loop time of 43.6962 on 1 procs for 1005 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 = -215.0330055 -215.03390314 -215.03390314 Force two-norm initial, final = 0.415474 4.28503e-11 Force max component initial, final = 0.317004 1.18465e-11 Final line search alpha, max atom move = 1 1.18465e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.497 | 40.497 | 40.497 | 0.0 | 92.68 Neigh | 0.75638 | 0.75638 | 0.75638 | 0.0 | 1.73 Comm | 0.5606 | 0.5606 | 0.5606 | 0.0 | 1.28 Output | 0.020893 | 0.020893 | 0.020893 | 0.0 | 0.05 Modify | 0.0027089 | 0.0027089 | 0.0027089 | 0.0 | 0.01 Other | | 1.858 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624082 -215.0775 -215.0775 -19.401374 81.971478 -34.853829 -105.32177 -215.0775 0 624100 -215.07831 -215.07831 -6.0738585 -8.7326877 3.1951579 -12.684046 -215.07831 0 624200 -215.07847 -215.07847 1.1586278 1.4559115 1.1887627 0.83120932 -215.07847 0 624300 -215.07848 -215.07848 -0.0081497081 0.031578407 -0.011480411 -0.04454712 -215.07848 0 624400 -215.07848 -215.07848 -0.015013884 -0.027240265 -0.015081119 -0.0027202689 -215.07848 0 624500 -215.07848 -215.07848 0.026824521 0.023731228 0.0236986 0.033043735 -215.07848 0 624600 -215.07848 -215.07848 4.450335e-05 0.00013074236 7.2014852e-05 -6.9247159e-05 -215.07848 0 624700 -215.07848 -215.07848 4.0841016e-06 -1.5797502e-05 -2.4548671e-05 5.2598477e-05 -215.07848 0 624800 -215.07848 -215.07848 -1.3241459e-07 -5.9137888e-08 -1.1600602e-06 8.2195434e-07 -215.07848 0 624900 -215.07848 -215.07848 -8.8436352e-10 -3.0182436e-09 -2.191473e-09 2.556626e-09 -215.07848 0 624904 -215.07848 -215.07848 6.4479763e-10 -5.1568862e-09 8.144554e-09 -1.0532749e-09 -215.07848 0 Loop time of 36.292 on 1 procs for 822 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 = -215.077498217 -215.078477263 -215.078477263 Force two-norm initial, final = 0.435021 3.55647e-11 Force max component initial, final = 0.327915 2.53589e-11 Final line search alpha, max atom move = 1 2.53589e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.202 | 33.202 | 33.202 | 0.0 | 91.49 Neigh | 1.1461 | 1.1461 | 1.1461 | 0.0 | 3.16 Comm | 0.56025 | 0.56025 | 0.56025 | 0.0 | 1.54 Output | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.00 Modify | 0.023081 | 0.023081 | 0.023081 | 0.0 | 0.06 Other | | 1.36 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624904 -215.11999 -215.11999 -18.055177 81.880455 -36.945749 -99.100237 -215.11999 0 625000 -215.12088 -215.12088 0.9875595 -0.31407813 1.5779853 1.6987714 -215.12088 0 625100 -215.12089 -215.12089 0.13683792 0.19070542 0.57384662 -0.35403828 -215.12089 0 625200 -215.12089 -215.12089 0.044612116 0.037092779 0.042056809 0.054686761 -215.12089 0 625300 -215.12089 -215.12089 -0.00026392133 -0.0017375196 0.0012217804 -0.00027602483 -215.12089 0 625400 -215.12089 -215.12089 -1.5700149e-07 1.117687e-06 -5.8637488e-07 -1.0023166e-06 -215.12089 0 625500 -215.12089 -215.12089 -1.009547e-08 -3.3802322e-09 -1.2932354e-08 -1.3973823e-08 -215.12089 0 625575 -215.12089 -215.12089 6.3834466e-10 -1.7962914e-09 1.7998093e-09 1.9115161e-09 -215.12089 0 Loop time of 29.5863 on 1 procs for 671 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 = -215.119991735 -215.120889349 -215.120889349 Force two-norm initial, final = 0.421569 1.57223e-11 Force max component initial, final = 0.308502 5.95154e-12 Final line search alpha, max atom move = 1 5.95154e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.06 | 27.06 | 27.06 | 0.0 | 91.46 Neigh | 0.83811 | 0.83811 | 0.83811 | 0.0 | 2.83 Comm | 0.43511 | 0.43511 | 0.43511 | 0.0 | 1.47 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.022256 | 0.022256 | 0.022256 | 0.0 | 0.08 Other | | 1.23 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625575 -215.15633 -215.15633 -15.288312 75.832054 -37.409542 -84.287448 -215.15633 0 625600 -215.15693 -215.15693 -10.744585 -12.725842 -6.270643 -13.23727 -215.15693 0 625700 -215.157 -215.157 0.75268425 0.7515313 0.68698038 0.81954108 -215.157 0 625800 -215.15701 -215.15701 -0.1274408 -0.33997228 -0.32784866 0.28549853 -215.15701 0 625900 -215.15701 -215.15701 -0.15211381 -0.10182313 -0.20974357 -0.14477472 -215.15701 0 626000 -215.15701 -215.15701 0.0044603914 0.0037177502 0.0047637901 0.0048996341 -215.15701 0 626087 -215.15701 -215.15701 -0.0017268994 0.0013863818 0.0070200632 -0.013587143 -215.15701 0 Loop time of 23.0213 on 1 procs for 512 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 = -215.156334738 -215.15700649 -215.15700649 Force two-norm initial, final = 0.375872 4.8072e-05 Force max component initial, final = 0.262357 4.22979e-05 Final line search alpha, max atom move = 1 4.22979e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.948 | 20.948 | 20.948 | 0.0 | 90.99 Neigh | 1.0098 | 1.0098 | 1.0098 | 0.0 | 4.39 Comm | 0.34394 | 0.34394 | 0.34394 | 0.0 | 1.49 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0013781 | 0.0013781 | 0.0013781 | 0.0 | 0.01 Other | | 0.7184 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626087 -215.1823 -215.1823 -10.530991 64.406161 -36.305645 -59.69349 -215.1823 0 626100 -215.18258 -215.18258 2.2290938 1.2395792 3.0656862 2.3820159 -215.18258 0 626200 -215.18266 -215.18266 0.27952678 -0.67929165 4.0400445 -2.5221725 -215.18266 0 626300 -215.18266 -215.18266 -0.11406342 0.26129429 0.02138467 -0.62486923 -215.18266 0 626400 -215.18266 -215.18266 0.16955537 0.22887063 0.11315768 0.16663779 -215.18266 0 626500 -215.18266 -215.18266 -0.020624643 -0.02062027 -0.02635609 -0.014897569 -215.18266 0 626600 -215.18266 -215.18266 3.2220155e-05 1.5662776e-06 1.2932607e-05 8.2161579e-05 -215.18266 0 626700 -215.18266 -215.18266 -2.8016414e-06 -3.2509965e-05 -1.372945e-05 3.783449e-05 -215.18266 0 626800 -215.18266 -215.18266 4.9922037e-07 8.8210755e-07 1.2623133e-07 4.8932223e-07 -215.18266 0 626858 -215.18266 -215.18266 -2.9472618e-09 -1.3846994e-08 -1.2491304e-08 1.7496513e-08 -215.18266 0 Loop time of 33.7649 on 1 procs for 771 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 = -215.182299966 -215.182661913 -215.182661913 Force two-norm initial, final = 0.29851 1.47992e-10 Force max component initial, final = 0.200453 5.44607e-11 Final line search alpha, max atom move = 1 5.44607e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.223 | 31.223 | 31.223 | 0.0 | 92.47 Neigh | 0.78723 | 0.78723 | 0.78723 | 0.0 | 2.33 Comm | 0.48347 | 0.48347 | 0.48347 | 0.0 | 1.43 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.00 Modify | 0.039699 | 0.039699 | 0.039699 | 0.0 | 0.12 Other | | 1.232 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626858 -215.19415 -215.19415 -4.6932816 46.657107 -33.405527 -27.331425 -215.19415 0 626900 -215.19424 -215.19424 0.41649053 0.47966974 0.28476074 0.48504112 -215.19424 0 627000 -215.19424 -215.19424 0.18323119 0.78191954 0.016493737 -0.24871969 -215.19424 0 627100 -215.19424 -215.19424 0.20960651 0.0021452542 0.23869732 0.38797694 -215.19424 0 627200 -215.19425 -215.19425 0.1792058 0.091860991 0.4403419 0.0054144987 -215.19425 0 627300 -215.19425 -215.19425 0.0025343847 0.0010238657 -0.005919521 0.012498809 -215.19425 0 627400 -215.19425 -215.19425 -6.4349818e-06 -2.4300061e-05 2.4826045e-05 -1.9830929e-05 -215.19425 0 627500 -215.19425 -215.19425 -2.8432914e-08 -2.3154521e-07 -1.7123393e-07 3.174804e-07 -215.19425 0 627578 -215.19425 -215.19425 1.1628449e-08 -2.4878439e-08 4.2464074e-09 5.5517378e-08 -215.19425 0 Loop time of 31.0965 on 1 procs for 720 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 = -215.194146111 -215.194246145 -215.194246145 Force two-norm initial, final = 0.198775 2.29261e-10 Force max component initial, final = 0.145202 1.72785e-10 Final line search alpha, max atom move = 1 1.72785e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.081 | 29.081 | 29.081 | 0.0 | 93.52 Neigh | 0.24879 | 0.24879 | 0.24879 | 0.0 | 0.80 Comm | 0.45845 | 0.45845 | 0.45845 | 0.0 | 1.47 Output | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.00 Modify | 0.0022304 | 0.0022304 | 0.0022304 | 0.0 | 0.01 Other | | 1.306 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74934 ave 74934 max 74934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74934 Ave neighs/atom = 645.983 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 : 627578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627578 -215.18933 -215.18933 2.3854332 24.78622 -28.916629 11.286708 -215.18933 0 627600 -215.18936 -215.18936 0.24028713 0.4509388 -1.2389864 1.508909 -215.18936 0 627700 -215.18936 -215.18936 -0.43887133 -0.034159751 -1.0138563 -0.26859798 -215.18936 0 627800 -215.18936 -215.18936 -0.024585541 -0.011165816 -0.055003863 -0.0075869428 -215.18936 0 627900 -215.18936 -215.18936 0.0023101722 -0.010448624 -0.0017173793 0.01909652 -215.18936 0 628000 -215.18936 -215.18936 1.5084228e-05 0.00053435728 -0.00041006143 -7.9043167e-05 -215.18936 0 628031 -215.18936 -215.18936 -3.3372004e-06 -2.1183456e-06 -4.4471911e-06 -3.4460645e-06 -215.18936 0 Loop time of 19.6017 on 1 procs for 453 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 = -215.1893307 -215.189362151 -215.189362151 Force two-norm initial, final = 0.124082 2.33232e-08 Force max component initial, final = 0.0899893 1.38417e-08 Final line search alpha, max atom move = 1 1.38417e-08 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.366 | 18.366 | 18.366 | 0.0 | 93.69 Neigh | 0.17423 | 0.17423 | 0.17423 | 0.0 | 0.89 Comm | 0.35594 | 0.35594 | 0.35594 | 0.0 | 1.82 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0012896 | 0.0012896 | 0.0012896 | 0.0 | 0.01 Other | | 0.7042 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 628031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628031 -215.16712 -215.16712 9.6025271 0.16568011 -23.481211 52.123112 -215.16712 0 628100 -215.16735 -215.16735 0.72900882 0.68866048 0.061267786 1.4370982 -215.16735 0 628200 -215.16736 -215.16736 0.25548146 0.31825544 0.46077629 -0.012587353 -215.16736 0 628300 -215.16736 -215.16736 -0.041971394 -0.13780846 -0.36333979 0.37523406 -215.16736 0 628400 -215.16736 -215.16736 -0.48837359 -0.54287505 0.36615905 -1.2884048 -215.16736 0 628500 -215.16736 -215.16736 -0.0080891272 0.0071523908 -0.0327905 0.0013707277 -215.16736 0 628600 -215.16736 -215.16736 0.00083063524 -0.0085666781 -0.00064957225 0.011708156 -215.16736 0 628605 -215.16736 -215.16736 0.0027306066 0.0051984223 0.0024862339 0.00050716362 -215.16736 0 Loop time of 25.122 on 1 procs for 574 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 = -215.167115493 -215.167359821 -215.167359821 Force two-norm initial, final = 0.181459 1.83558e-05 Force max component initial, final = 0.162211 1.6179e-05 Final line search alpha, max atom move = 1 1.6179e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.909 | 22.909 | 22.909 | 0.0 | 91.19 Neigh | 0.47909 | 0.47909 | 0.47909 | 0.0 | 1.91 Comm | 0.47572 | 0.47572 | 0.47572 | 0.0 | 1.89 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.0022357 | 0.0022357 | 0.0022357 | 0.0 | 0.01 Other | | 1.255 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628605 -215.12877 -215.12877 16.019664 -24.131936 -17.527501 89.718429 -215.12877 0 628700 -215.12946 -215.12946 2.1076247 3.4070565 0.45620666 2.4596111 -215.12946 0 628800 -215.12947 -215.12947 0.66866277 0.4141742 0.39128118 1.2005329 -215.12947 0 628900 -215.12947 -215.12947 0.57971624 -0.16936923 0.97506063 0.93345732 -215.12947 0 629000 -215.12947 -215.12947 0.28491307 0.50101794 -0.047719373 0.40144064 -215.12947 0 629100 -215.12947 -215.12947 0.0051719374 -0.0083331761 0.014239087 0.009609901 -215.12947 0 629200 -215.12947 -215.12947 0.00017025011 -0.00063289632 0.0042023402 -0.0030586935 -215.12947 0 629300 -215.12947 -215.12947 0.00095356728 0.0018302294 -0.0034046705 0.0044351429 -215.12947 0 629400 -215.12947 -215.12947 -1.9608246e-07 -3.9985991e-07 -3.9520878e-09 -1.844354e-07 -215.12947 0 629500 -215.12947 -215.12947 -2.9077423e-09 -5.156654e-09 2.8533208e-09 -6.4198935e-09 -215.12947 0 Loop time of 38.3148 on 1 procs for 895 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 = -215.128766621 -215.129467856 -215.129467856 Force two-norm initial, final = 0.300541 3.6553e-11 Force max component initial, final = 0.279227 1.99774e-11 Final line search alpha, max atom move = 1 1.99774e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.423 | 35.423 | 35.423 | 0.0 | 92.45 Neigh | 0.78473 | 0.78473 | 0.78473 | 0.0 | 2.05 Comm | 0.75558 | 0.75558 | 0.75558 | 0.0 | 1.97 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.00 Modify | 0.018704 | 0.018704 | 0.018704 | 0.0 | 0.05 Other | | 1.333 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629500 -215.07729 -215.07729 22.732116 -44.688972 -11.060121 123.94544 -215.07729 0 629600 -215.07854 -215.07854 -3.6482672 -9.1769261 1.3907741 -3.1586496 -215.07854 0 629700 -215.07857 -215.07857 -0.34517889 -0.37784594 -0.24775555 -0.40993517 -215.07857 0 629800 -215.07857 -215.07857 -0.20138481 -0.33399841 -0.26613284 -0.0040231685 -215.07857 0 629900 -215.07857 -215.07857 0.008302755 0.034710895 -0.034530381 0.024727751 -215.07857 0 630000 -215.07857 -215.07857 -0.00034580344 -0.00082906772 -0.00028408376 7.5741146e-05 -215.07857 0 630100 -215.07857 -215.07857 0.00029152609 0.0053393039 0.00072131563 -0.0051860413 -215.07857 0 630200 -215.07857 -215.07857 2.0210059e-05 0.00061600637 -0.00072808033 0.00017270413 -215.07857 0 630300 -215.07857 -215.07857 -1.0195901e-07 -7.8966196e-08 -6.9013278e-07 4.6322195e-07 -215.07857 0 630398 -215.07857 -215.07857 4.7897694e-08 1.2332121e-07 5.3450466e-08 -3.3078597e-08 -215.07857 0 Loop time of 37.285 on 1 procs for 898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.077290934 -215.078569471 -215.078569471 Force two-norm initial, final = 0.419783 4.33005e-10 Force max component initial, final = 0.38579 3.83986e-10 Final line search alpha, max atom move = 1 3.83986e-10 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.115 | 34.115 | 34.115 | 0.0 | 91.50 Neigh | 0.96537 | 0.96537 | 0.96537 | 0.0 | 2.59 Comm | 0.57129 | 0.57129 | 0.57129 | 0.0 | 1.53 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.00 Modify | 0.022773 | 0.022773 | 0.022773 | 0.0 | 0.06 Other | | 1.61 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630398 -215.0168 -215.0168 26.777207 -61.911391 -5.6732346 147.91625 -215.0168 0 630400 -215.01695 -215.01695 15.891336 24.325084 20.887124 2.4617994 -215.01695 0 630500 -215.01856 -215.01856 -0.66784124 -1.0499717 -0.29617593 -0.65737608 -215.01856 0 630600 -215.01857 -215.01857 0.37268553 1.1863165 0.005714019 -0.073973943 -215.01857 0 630700 -215.01857 -215.01857 0.4433381 -0.1989815 0.22950439 1.2994914 -215.01857 0 630800 -215.01857 -215.01857 0.0059055013 0.01592188 -0.015273177 0.0170678 -215.01857 0 630900 -215.01857 -215.01857 0.0021528705 0.0027597778 0.0037527159 -5.3882088e-05 -215.01857 0 631000 -215.01857 -215.01857 0.0038967136 0.024201185 -0.004088614 -0.0084224303 -215.01857 0 631100 -215.01857 -215.01857 0.00029468546 8.9268746e-05 9.3139848e-05 0.00070164778 -215.01857 0 631200 -215.01857 -215.01857 1.0210876e-08 1.6036362e-08 2.0625391e-08 -6.0291243e-09 -215.01857 0 631208 -215.01857 -215.01857 1.8163981e-08 2.7666916e-08 1.0223508e-08 1.6601518e-08 -215.01857 0 Loop time of 33.5533 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 = -215.016800057 -215.018573382 -215.018573382 Force two-norm initial, final = 0.50906 1.35554e-10 Force max component initial, final = 0.460471 8.61674e-11 Final line search alpha, max atom move = 1 8.61674e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.593 | 30.593 | 30.593 | 0.0 | 91.18 Neigh | 0.77211 | 0.77211 | 0.77211 | 0.0 | 2.30 Comm | 0.79669 | 0.79669 | 0.79669 | 0.0 | 2.37 Output | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.00 Modify | 0.0020864 | 0.0020864 | 0.0020864 | 0.0 | 0.01 Other | | 1.389 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 73 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631208 -214.95168 -214.95168 29.062954 -72.881191 -1.366886 161.43694 -214.95168 0 631300 -214.95371 -214.95371 -0.44530773 -0.36592208 -0.44647909 -0.52352202 -214.95371 0 631400 -214.95374 -214.95374 -0.27223654 -0.20659638 -0.29851173 -0.31160151 -214.95374 0 631500 -214.95375 -214.95375 -0.057898006 0.16402528 -0.28331788 -0.054401422 -214.95375 0 631600 -214.95375 -214.95375 0.00059869623 0.0038715325 0.00097588969 -0.0030513335 -214.95375 0 631700 -214.95375 -214.95375 0.03052019 0.039787691 0.029271317 0.022501563 -214.95375 0 631800 -214.95375 -214.95375 0.00037411625 0.00015973929 0.00034984735 0.0006127621 -214.95375 0 631900 -214.95375 -214.95375 0.001928124 0.0034027817 0.0015308079 0.00085078225 -214.95375 0 632000 -214.95375 -214.95375 1.1242206e-07 1.1196869e-07 1.2779986e-07 9.7497644e-08 -214.95375 0 632051 -214.95375 -214.95375 1.9147263e-08 -8.0170957e-08 1.2640176e-07 1.1210986e-08 -214.95375 0 Loop time of 34.9905 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.951683114 -214.953746699 -214.953746699 Force two-norm initial, final = 0.56176 9.07141e-10 Force max component initial, final = 0.502652 3.93613e-10 Final line search alpha, max atom move = 1 3.93613e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.932 | 31.932 | 31.932 | 0.0 | 91.26 Neigh | 0.9735 | 0.9735 | 0.9735 | 0.0 | 2.78 Comm | 0.58087 | 0.58087 | 0.58087 | 0.0 | 1.66 Output | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.00 Modify | 0.0023246 | 0.0023246 | 0.0023246 | 0.0 | 0.01 Other | | 1.501 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 Neighbor list builds = 81 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632051 -214.92678 -214.92678 11.6624 -2.0774817 -28.83896 65.903643 -214.92678 0 632100 -214.92709 -214.92709 2.7379391 7.2870255 3.8422841 -2.9154924 -214.92709 0 632200 -214.92712 -214.92712 -0.022427452 -0.45727709 -0.39981174 0.78980648 -214.92712 0 632300 -214.92712 -214.92712 -0.047674094 -0.060712572 0.34544657 -0.42775628 -214.92712 0 632400 -214.92712 -214.92712 -0.044494495 -0.039738188 0.26141387 -0.35515917 -214.92712 0 632500 -214.92712 -214.92712 -0.013749668 0.011523927 -0.064335872 0.011562942 -214.92712 0 632600 -214.92712 -214.92712 0.028446666 0.038582385 0.032139964 0.014617649 -214.92712 0 632700 -214.92712 -214.92712 -0.017998982 -0.016857406 -0.010951145 -0.026188394 -214.92712 0 632800 -214.92712 -214.92712 0.0037454438 -0.0011344471 0.009655275 0.0027155036 -214.92712 0 632900 -214.92712 -214.92712 0.0020407898 -0.0025371284 0.0059571641 0.0027023338 -214.92712 0 633000 -214.92712 -214.92712 0.00036169171 -0.00025365596 0.0030533905 -0.0017146594 -214.92712 0 633098 -214.92712 -214.92712 -0.00020445014 0.00047721205 -0.00041854262 -0.00067201986 -214.92712 0 Loop time of 43.0591 on 1 procs for 1047 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.926777375 -214.927117946 -214.927117946 Force two-norm initial, final = 0.228245 3.02969e-06 Force max component initial, final = 0.20524 2.09265e-06 Final line search alpha, max atom move = 1 2.09265e-06 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.867 | 39.867 | 39.867 | 0.0 | 92.59 Neigh | 0.9446 | 0.9446 | 0.9446 | 0.0 | 2.19 Comm | 0.5899 | 0.5899 | 0.5899 | 0.0 | 1.37 Output | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.00 Modify | 0.023065 | 0.023065 | 0.023065 | 0.0 | 0.05 Other | | 1.634 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633098 -214.85599 -214.85599 31.393662 -77.209248 -3.6100267 175.00026 -214.85599 0 633100 -214.8562 -214.8562 18.517894 28.347185 23.89665 3.3098451 -214.8562 0 633200 -214.85828 -214.85828 -1.7042905 -2.6493723 0.42758844 -2.8910876 -214.85828 0 633300 -214.8583 -214.8583 0.22600521 0.3969336 0.030856627 0.25022539 -214.8583 0 633400 -214.8583 -214.8583 0.021599287 -0.060523981 0.035731207 0.089590635 -214.8583 0 633500 -214.8583 -214.8583 -0.20229374 -0.22253582 -0.15653961 -0.22780579 -214.8583 0 633600 -214.8583 -214.8583 0.030254541 0.021516892 0.036951664 0.032295068 -214.8583 0 633700 -214.8583 -214.8583 0.00011889573 0.00029254697 -7.6717767e-06 7.1812006e-05 -214.8583 0 633800 -214.8583 -214.8583 3.5708772e-06 7.5112232e-06 4.266643e-06 -1.0652345e-06 -214.8583 0 633900 -214.8583 -214.8583 2.1334767e-08 -1.2812598e-08 6.2990571e-08 1.3826327e-08 -214.8583 0 634000 -214.8583 -214.8583 2.5265765e-10 5.2231477e-10 9.7390567e-10 -7.3824749e-10 -214.8583 0 634100 -214.8583 -214.8583 8.2190549e-11 -5.5898321e-10 3.636552e-10 4.4189965e-10 -214.8583 0 634158 -214.8583 -214.8583 4.2728936e-10 3.7921516e-10 6.4498411e-10 2.5766882e-10 -214.8583 0 Loop time of 43.6516 on 1 procs for 1060 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.855985448 -214.858301409 -214.858301409 Force two-norm initial, final = 0.606682 2.57455e-12 Force max component initial, final = 0.545039 2.00908e-12 Final line search alpha, max atom move = 1 2.00908e-12 Iterations, force evaluations = 1060 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.496 | 40.496 | 40.496 | 0.0 | 92.77 Neigh | 0.95311 | 0.95311 | 0.95311 | 0.0 | 2.18 Comm | 0.70999 | 0.70999 | 0.70999 | 0.0 | 1.63 Output | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.00 Modify | 0.0027997 | 0.0027997 | 0.0027997 | 0.0 | 0.01 Other | | 1.489 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74978 ave 74978 max 74978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74978 Ave neighs/atom = 646.362 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634158 -214.79107 -214.79107 29.39724 -77.415938 -1.209657 166.81731 -214.79107 0 634200 -214.79299 -214.79299 1.295061 1.0284154 1.537153 1.3196146 -214.79299 0 634300 -214.79314 -214.79314 0.16130005 1.0842397 0.044431621 -0.64477116 -214.79314 0 634400 -214.79314 -214.79314 0.026970019 0.11229125 -0.098725413 0.067344218 -214.79314 0 634500 -214.79314 -214.79314 0.056031739 0.067078855 0.089163719 0.011852643 -214.79314 0 634600 -214.79314 -214.79314 -0.0023788449 0.00058108302 -0.0043884584 -0.0033291593 -214.79314 0 634700 -214.79314 -214.79314 -0.0020988789 0.00014130267 -0.0029928001 -0.0034451392 -214.79314 0 634800 -214.79314 -214.79314 -2.4595401e-05 -3.9402671e-05 -1.167283e-05 -2.2710701e-05 -214.79314 0 634900 -214.79314 -214.79314 2.7133238e-07 1.0193589e-06 -6.4162034e-07 4.362586e-07 -214.79314 0 635000 -214.79314 -214.79314 1.9997136e-09 -1.4437038e-09 1.2191028e-09 6.2237417e-09 -214.79314 0 635036 -214.79314 -214.79314 3.3665149e-10 -1.6001374e-09 4.1948742e-10 2.1906045e-09 -214.79314 0 Loop time of 36.136 on 1 procs for 878 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.791070846 -214.793136598 -214.793136598 Force two-norm initial, final = 0.583072 1.16583e-11 Force max component initial, final = 0.519669 6.82291e-12 Final line search alpha, max atom move = 1 6.82291e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.091 | 33.091 | 33.091 | 0.0 | 91.57 Neigh | 0.7186 | 0.7186 | 0.7186 | 0.0 | 1.99 Comm | 0.762 | 0.762 | 0.762 | 0.0 | 2.11 Output | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.00 Modify | 0.022553 | 0.022553 | 0.022553 | 0.0 | 0.06 Other | | 1.542 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 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 : 635036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635036 -214.73279 -214.73279 27.074762 -71.637264 0.7070732 152.15448 -214.73279 0 635100 -214.73441 -214.73441 3.7894463 0.98368045 10.838726 -0.45406761 -214.73441 0 635200 -214.73446 -214.73446 0.49193396 0.39597472 1.2473668 -0.16753965 -214.73446 0 635300 -214.73446 -214.73446 0.095321583 -0.16886575 0.17377292 0.28105758 -214.73446 0 635400 -214.73446 -214.73446 0.017970307 0.0021882655 -0.0045057066 0.056228363 -214.73446 0 635500 -214.73446 -214.73446 -0.0013128715 0.0028274715 0.0039541169 -0.010720203 -214.73446 0 635600 -214.73446 -214.73446 -0.00095144126 -0.0025915739 0.00037536728 -0.00063811714 -214.73446 0 635700 -214.73446 -214.73446 0.0092655481 0.0075676378 0.0049506501 0.015278356 -214.73446 0 635800 -214.73446 -214.73446 0.00029989279 0.00060506707 0.00039972074 -0.00010510945 -214.73446 0 635900 -214.73446 -214.73446 1.2511477e-07 -2.0428266e-07 -7.0110364e-07 1.2807306e-06 -214.73446 0 636000 -214.73446 -214.73446 7.4291599e-09 2.6335865e-08 -5.4490183e-09 1.4006333e-09 -214.73446 0 636045 -214.73446 -214.73446 -5.0820106e-10 -1.0779074e-09 -2.1844227e-10 -2.2825349e-10 -214.73446 0 Loop time of 41.6935 on 1 procs for 1009 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.732786912 -214.734462526 -214.734462526 Force two-norm initial, final = 0.533048 6.95317e-12 Force max component initial, final = 0.474094 3.36012e-12 Final line search alpha, max atom move = 1 3.36012e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.511 | 38.511 | 38.511 | 0.0 | 92.37 Neigh | 1.0804 | 1.0804 | 1.0804 | 0.0 | 2.59 Comm | 0.66136 | 0.66136 | 0.66136 | 0.0 | 1.59 Output | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.00 Modify | 0.023129 | 0.023129 | 0.023129 | 0.0 | 0.06 Other | | 1.417 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636045 -214.68324 -214.68324 22.93866 -62.861788 1.4798835 130.19788 -214.68324 0 636100 -214.68442 -214.68442 -2.684308 -2.0477509 -3.1443945 -2.8607787 -214.68442 0 636200 -214.68445 -214.68445 -1.4262581 -1.4348924 -1.8853376 -0.95854419 -214.68445 0 636300 -214.68446 -214.68446 0.35694219 0.42785959 0.1184633 0.52450368 -214.68446 0 636400 -214.68446 -214.68446 0.085655585 0.084330048 0.096626511 0.076010195 -214.68446 0 636500 -214.68446 -214.68446 -0.0027792406 0.0049275593 -0.0058474496 -0.0074178316 -214.68446 0 636600 -214.68446 -214.68446 -4.1037767e-05 -0.00054824038 0.00014656389 0.0002785632 -214.68446 0 636700 -214.68446 -214.68446 2.5166241e-05 4.3450195e-05 1.4982215e-05 1.7066312e-05 -214.68446 0 636800 -214.68446 -214.68446 -2.1789532e-08 1.003707e-05 -1.0371411e-05 2.6897268e-07 -214.68446 0 636896 -214.68446 -214.68446 -3.6447821e-08 -2.9059545e-08 -3.9324802e-08 -4.0959114e-08 -214.68446 0 Loop time of 35.107 on 1 procs for 851 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.683244307 -214.684456989 -214.684456989 Force two-norm initial, final = 0.458226 2.01044e-10 Force max component initial, final = 0.405762 1.27633e-10 Final line search alpha, max atom move = 1 1.27633e-10 Iterations, force evaluations = 851 1701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.609 | 32.609 | 32.609 | 0.0 | 92.88 Neigh | 0.74769 | 0.74769 | 0.74769 | 0.0 | 2.13 Comm | 0.45702 | 0.45702 | 0.45702 | 0.0 | 1.30 Output | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.00 Modify | 0.0022483 | 0.0022483 | 0.0022483 | 0.0 | 0.01 Other | | 1.291 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636896 -214.64398 -214.64398 18.102396 -50.935702 1.5791547 103.66374 -214.64398 0 636900 -214.64443 -214.64443 21.330595 68.460954 -46.22504 41.755872 -214.64443 0 637000 -214.64473 -214.64473 -0.080451141 -0.55305742 1.1813284 -0.86962441 -214.64473 0 637100 -214.64474 -214.64474 -0.36235161 -0.58559316 -0.83833775 0.33687608 -214.64474 0 637200 -214.64474 -214.64474 0.4904619 -0.049814547 1.1091507 0.41204958 -214.64474 0 637300 -214.64474 -214.64474 -0.13371229 0.02398891 -0.081587857 -0.34353793 -214.64474 0 637400 -214.64474 -214.64474 -0.032610471 -0.1060689 -0.11019306 0.11843054 -214.64474 0 637500 -214.64474 -214.64474 0.018382216 -0.00012653192 0.040371034 0.014902147 -214.64474 0 637529 -214.64474 -214.64474 -0.0018173099 -0.0062169206 -0.010911244 0.011676235 -214.64474 0 Loop time of 26.1459 on 1 procs for 633 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.643977162 -214.644741288 -214.644741288 Force two-norm initial, final = 0.366064 5.42567e-05 Force max component initial, final = 0.323125 3.6392e-05 Final line search alpha, max atom move = 1 3.6392e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.177 | 24.177 | 24.177 | 0.0 | 92.47 Neigh | 0.54056 | 0.54056 | 0.54056 | 0.0 | 2.07 Comm | 0.39027 | 0.39027 | 0.39027 | 0.0 | 1.49 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.0016863 | 0.0016863 | 0.0016863 | 0.0 | 0.01 Other | | 1.036 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 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 : 637529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637529 -214.61606 -214.61606 13.005462 -36.470917 1.2743289 74.212975 -214.61606 0 637600 -214.61644 -214.61644 -0.48757584 -1.2840795 -0.29505679 0.1164088 -214.61644 0 637700 -214.61645 -214.61645 0.10048612 -0.23139958 0.50632137 0.026536579 -214.61645 0 637800 -214.61645 -214.61645 -0.11049605 -0.019659483 -0.70573091 0.39390223 -214.61645 0 637900 -214.61645 -214.61645 -0.13137151 -0.42615293 -0.15649168 0.18853008 -214.61645 0 638000 -214.61645 -214.61645 -0.00090890391 -0.0088532047 -4.4633699e-05 0.0061711267 -214.61645 0 638100 -214.61645 -214.61645 -0.0021520528 0.032916987 -0.005284336 -0.03408881 -214.61645 0 638200 -214.61645 -214.61645 -0.00058575367 -0.00027295703 -0.00030661618 -0.0011776878 -214.61645 0 638300 -214.61645 -214.61645 1.5395543e-06 1.89886e-06 1.4893437e-06 1.2304592e-06 -214.61645 0 638400 -214.61645 -214.61645 -3.3950128e-07 -8.857292e-07 8.6705814e-07 -9.9983278e-07 -214.61645 0 638500 -214.61645 -214.61645 -1.0973432e-07 -1.1051799e-07 -1.0745261e-07 -1.1123235e-07 -214.61645 0 638600 -214.61645 -214.61645 1.3504478e-08 2.7253499e-08 8.5621239e-09 4.6978101e-09 -214.61645 0 638700 -214.61645 -214.61645 -8.5809613e-10 -4.453885e-10 7.7403591e-10 -2.9029358e-09 -214.61645 0 638800 -214.61645 -214.61645 -6.7584733e-10 3.6902971e-10 -6.8015285e-10 -1.7164189e-09 -214.61645 0 638854 -214.61645 -214.61645 1.745429e-10 1.2256806e-09 -1.2962472e-10 -5.7242719e-10 -214.61645 0 Loop time of 54.09 on 1 procs for 1325 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.61605917 -214.616448483 -214.616448483 Force two-norm initial, final = 0.262078 4.35899e-12 Force max component initial, final = 0.231359 3.82187e-12 Final line search alpha, max atom move = 1 3.82187e-12 Iterations, force evaluations = 1325 2649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.012 | 50.012 | 50.012 | 0.0 | 92.46 Neigh | 0.78098 | 0.78098 | 0.78098 | 0.0 | 1.44 Comm | 1.044 | 1.044 | 1.044 | 0.0 | 1.93 Output | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.00 Modify | 0.060487 | 0.060487 | 0.060487 | 0.0 | 0.11 Other | | 2.192 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74778 ave 74778 max 74778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74778 Ave neighs/atom = 644.638 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638854 -214.60018 -214.60018 7.5781204 -20.966167 1.1967049 42.503823 -214.60018 0 638900 -214.60031 -214.60031 0.59251294 -1.2232522 -2.668508 5.6692991 -214.60031 0 639000 -214.60031 -214.60031 0.0010499202 0.17882231 -0.075943868 -0.099728684 -214.60031 0 639100 -214.60031 -214.60031 -0.31918125 -0.38974035 -0.22101381 -0.34678959 -214.60031 0 639200 -214.60031 -214.60031 0.16227095 -0.051207094 0.26487126 0.27314868 -214.60031 0 639300 -214.60031 -214.60031 -0.014488872 -0.03272679 -0.0075244864 -0.0032153404 -214.60031 0 639400 -214.60031 -214.60031 -0.005905745 0.0011036859 -0.0091500604 -0.0096708606 -214.60031 0 639444 -214.60031 -214.60031 -0.0054301674 0.0010703116 -0.0078750231 -0.0094857906 -214.60031 0 Loop time of 24.0472 on 1 procs for 590 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.60017996 -214.600310532 -214.600310532 Force two-norm initial, final = 0.150287 4.44744e-05 Force max component initial, final = 0.132519 2.95739e-05 Final line search alpha, max atom move = 1 2.95739e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.42 | 22.42 | 22.42 | 0.0 | 93.23 Neigh | 0.29661 | 0.29661 | 0.29661 | 0.0 | 1.23 Comm | 0.49662 | 0.49662 | 0.49662 | 0.0 | 2.07 Output | 0.020678 | 0.020678 | 0.020678 | 0.0 | 0.09 Modify | 0.017823 | 0.017823 | 0.017823 | 0.0 | 0.07 Other | | 0.7955 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 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 : 639444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639444 -214.59672 -214.59672 1.7362182 -4.8097215 0.74703937 9.2713367 -214.59672 0 639500 -214.59673 -214.59673 0.033481245 0.064807904 -0.037874296 0.073510125 -214.59673 0 639600 -214.59673 -214.59673 -0.0076895482 0.0045376094 -0.34084093 0.31323467 -214.59673 0 639700 -214.59673 -214.59673 -0.0058981031 -0.0092275323 -0.00032140798 -0.0081453691 -214.59673 0 639712 -214.59673 -214.59673 0.00078287582 0.0014908691 0.0056056071 -0.0047478487 -214.59673 0 Loop time of 10.8592 on 1 procs for 268 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.596720282 -214.596732374 -214.596732374 Force two-norm initial, final = 0.0336747 3.58497e-05 Force max component initial, final = 0.028908 1.74784e-05 Final line search alpha, max atom move = 1 1.74784e-05 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.096 | 10.096 | 10.096 | 0.0 | 92.97 Neigh | 0.05264 | 0.05264 | 0.05264 | 0.0 | 0.48 Comm | 0.24667 | 0.24667 | 0.24667 | 0.0 | 2.27 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.01 Other | | 0.4633 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 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 : 639712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639712 -214.60577 -214.60577 -3.5309377 12.052812 -0.33422488 -22.3114 -214.60577 0 639800 -214.60581 -214.60581 0.089950393 0.057996392 -0.022917011 0.2347718 -214.60581 0 639900 -214.60581 -214.60581 -0.031253227 -0.00046226381 -0.070189139 -0.023108279 -214.60581 0 640000 -214.60581 -214.60581 -0.0021713922 -0.0065309862 -0.0033810497 0.0033978594 -214.60581 0 640100 -214.60581 -214.60581 0.03965323 0.055969823 0.05036316 0.012626708 -214.60581 0 640200 -214.60581 -214.60581 0.0021019798 0.0016581068 0.0023765389 0.0022712938 -214.60581 0 640300 -214.60581 -214.60581 0.0012592389 0.00058068546 0.0020997466 0.0010972845 -214.60581 0 640400 -214.60581 -214.60581 2.6426671e-06 5.2263872e-06 2.5282238e-06 1.733902e-07 -214.60581 0 640500 -214.60581 -214.60581 -4.5641186e-09 6.7621461e-08 -1.0389172e-07 2.2577907e-08 -214.60581 0 640536 -214.60581 -214.60581 -1.0540786e-10 -1.414649e-09 -1.1965367e-09 2.2949621e-09 -214.60581 0 Loop time of 33.4104 on 1 procs for 824 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.605765266 -214.60580895 -214.60580895 Force two-norm initial, final = 0.080633 2.09274e-11 Force max component initial, final = 0.0695679 7.15595e-12 Final line search alpha, max atom move = 1 7.15595e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.182 | 31.182 | 31.182 | 0.0 | 93.33 Neigh | 0.10535 | 0.10535 | 0.10535 | 0.0 | 0.32 Comm | 0.58158 | 0.58158 | 0.58158 | 0.0 | 1.74 Output | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.00 Modify | 0.0021422 | 0.0021422 | 0.0021422 | 0.0 | 0.01 Other | | 1.539 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 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 : 640536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640536 -214.62709 -214.62709 -9.8468246 26.794792 -1.0967843 -55.238481 -214.62709 0 640600 -214.62731 -214.62731 0.40637892 1.0500231 -0.67218167 0.84129528 -214.62731 0 640700 -214.62731 -214.62731 0.26049672 0.66804237 -0.017601485 0.13104929 -214.62731 0 640800 -214.62731 -214.62731 0.21514999 0.007111728 0.52140958 0.11692867 -214.62731 0 640900 -214.62731 -214.62731 0.12193353 -0.54449367 -0.44422382 1.3545181 -214.62731 0 641000 -214.62731 -214.62731 -0.039724518 -0.065026589 0.0019410899 -0.056088054 -214.62731 0 641088 -214.62731 -214.62731 -0.0043480987 -0.0062078757 -0.0039432738 -0.0028931467 -214.62731 0 Loop time of 22.5053 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.62709146 -214.627314936 -214.627314936 Force two-norm initial, final = 0.194653 3.21423e-05 Force max component initial, final = 0.172231 1.93527e-05 Final line search alpha, max atom move = 1 1.93527e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.951 | 20.951 | 20.951 | 0.0 | 93.09 Neigh | 0.15499 | 0.15499 | 0.15499 | 0.0 | 0.69 Comm | 0.41748 | 0.41748 | 0.41748 | 0.0 | 1.86 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0014338 | 0.0014338 | 0.0014338 | 0.0 | 0.01 Other | | 0.9805 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 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 : 641088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641088 -214.66017 -214.66017 -14.782044 41.797079 -1.3999247 -84.743287 -214.66017 0 641100 -214.66059 -214.66059 1.7950156 1.6359279 1.7107435 2.0383753 -214.66059 0 641200 -214.6607 -214.6607 0.53035234 0.76841303 0.55162738 0.27101661 -214.6607 0 641300 -214.6607 -214.6607 0.19520392 0.39841779 0.25047361 -0.063279626 -214.6607 0 641400 -214.6607 -214.6607 0.36013243 0.41990735 0.2239441 0.43654585 -214.6607 0 641500 -214.6607 -214.6607 -0.0086896944 0.057548413 -0.0096060613 -0.074011435 -214.6607 0 641600 -214.6607 -214.6607 -0.00097488912 -0.0023164364 -0.0050805947 0.0044723637 -214.6607 0 641700 -214.6607 -214.6607 0.0016545809 0.0046194889 0.002709761 -0.0023655073 -214.6607 0 641800 -214.6607 -214.6607 0.00056273014 0.00051478015 0.00059314402 0.00058026624 -214.6607 0 641900 -214.6607 -214.6607 9.8392379e-07 1.9112396e-06 2.2869371e-06 -1.2464054e-06 -214.6607 0 642000 -214.6607 -214.6607 -7.6739705e-10 1.2046508e-08 -9.4266154e-09 -4.9220839e-09 -214.6607 0 642100 -214.6607 -214.6607 4.8353531e-09 -2.3373088e-09 7.4870215e-09 9.3563467e-09 -214.6607 0 642177 -214.6607 -214.6607 1.238414e-10 -2.7387957e-10 -1.8549427e-10 8.3089802e-10 -214.6607 0 Loop time of 44.7218 on 1 procs for 1089 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.660171989 -214.660700639 -214.660700639 Force two-norm initial, final = 0.299494 3.24982e-12 Force max component initial, final = 0.264204 2.5907e-12 Final line search alpha, max atom move = 1 2.5907e-12 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.068 | 42.068 | 42.068 | 0.0 | 94.07 Neigh | 0.46426 | 0.46426 | 0.46426 | 0.0 | 1.04 Comm | 0.63214 | 0.63214 | 0.63214 | 0.0 | 1.41 Output | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.00 Modify | 0.0029583 | 0.0029583 | 0.0029583 | 0.0 | 0.01 Other | | 1.554 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642177 -214.70415 -214.70415 -19.79653 54.046204 -1.5309162 -111.90488 -214.70415 0 642200 -214.70498 -214.70498 0.24930751 3.7347988 -2.1149481 -0.87192817 -214.70498 0 642300 -214.70508 -214.70508 -3.6847071 -2.3453073 -7.7670604 -0.94175373 -214.70508 0 642400 -214.70508 -214.70508 0.0011393038 0.042264411 0.019879013 -0.058725512 -214.70508 0 642500 -214.70508 -214.70508 0.014223863 0.068663095 0.016777496 -0.042769003 -214.70508 0 642600 -214.70508 -214.70508 0.00040641876 0.0076485926 0.0038263867 -0.010255723 -214.70508 0 642700 -214.70508 -214.70508 3.6160352e-06 8.5316042e-06 7.7584803e-06 -5.4419789e-06 -214.70508 0 642766 -214.70508 -214.70508 -2.9810468e-07 -4.8512581e-07 -2.3450761e-07 -1.7468063e-07 -214.70508 0 Loop time of 26.2184 on 1 procs for 589 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 = -214.704152851 -214.705080303 -214.705080303 Force two-norm initial, final = 0.393845 5.83235e-09 Force max component initial, final = 0.348844 1.51179e-09 Final line search alpha, max atom move = 0.5 7.55894e-10 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.929 | 23.929 | 23.929 | 0.0 | 91.27 Neigh | 0.85295 | 0.85295 | 0.85295 | 0.0 | 3.25 Comm | 0.314 | 0.314 | 0.314 | 0.0 | 1.20 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.0016382 | 0.0016382 | 0.0016382 | 0.0 | 0.01 Other | | 1.121 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 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 : 642766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642766 -214.75775 -214.75775 -24.132052 63.37813 -1.0419372 -134.73235 -214.75775 0 642800 -214.75903 -214.75903 -13.481444 -9.8177678 -9.0970813 -21.529482 -214.75903 0 642900 -214.75911 -214.75911 -0.042821701 -1.2094412 0.62173843 0.45923768 -214.75911 0 643000 -214.75912 -214.75912 -0.19321822 -0.30119175 -0.24362399 -0.034838911 -214.75912 0 643100 -214.75912 -214.75912 0.001916646 0.0073666714 -0.0012699724 -0.00034676101 -214.75912 0 643200 -214.75912 -214.75912 -0.0018514623 -0.0037467332 -5.6738605e-05 -0.0017509151 -214.75912 0 643300 -214.75912 -214.75912 -1.1087013e-05 4.3402318e-05 -5.4604356e-05 -2.2059001e-05 -214.75912 0 643400 -214.75912 -214.75912 -1.5356166e-07 -1.3798111e-07 -1.3636449e-07 -1.8633939e-07 -214.75912 0 643500 -214.75912 -214.75912 -4.512399e-09 -4.7141877e-09 -2.0753078e-09 -6.7477015e-09 -214.75912 0 643600 -214.75912 -214.75912 -6.6256465e-09 -6.6456195e-09 -1.7656797e-08 4.4254766e-09 -214.75912 0 643693 -214.75912 -214.75912 1.5316255e-10 4.5887227e-10 -2.0655905e-10 2.0717443e-10 -214.75912 0 Loop time of 40.4793 on 1 procs for 927 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 = -214.757746687 -214.759116647 -214.759116647 Force two-norm initial, final = 0.471912 2.22794e-12 Force max component initial, final = 0.419938 1.42964e-12 Final line search alpha, max atom move = 1 1.42964e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.254 | 37.254 | 37.254 | 0.0 | 92.03 Neigh | 0.84234 | 0.84234 | 0.84234 | 0.0 | 2.08 Comm | 0.68679 | 0.68679 | 0.68679 | 0.0 | 1.70 Output | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.00 Modify | 0.040043 | 0.040043 | 0.040043 | 0.0 | 0.10 Other | | 1.656 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643693 -214.81918 -214.81918 -27.077054 70.408545 0.21279657 -151.8525 -214.81918 0 643700 -214.82034 -214.82034 3.3164965 -2.8031496 5.0452518 7.7073874 -214.82034 0 643800 -214.82096 -214.82096 0.32282944 1.0375953 -0.47112071 0.40201376 -214.82096 0 643900 -214.82096 -214.82096 -0.26268716 0.092522595 -0.70849182 -0.17209226 -214.82096 0 644000 -214.82096 -214.82096 0.028681394 -0.024828816 0.10576557 0.0051074272 -214.82096 0 644100 -214.82096 -214.82096 0.018062525 0.019878904 0.021822228 0.012486443 -214.82096 0 644200 -214.82096 -214.82096 0.00063192858 0.0010383715 0.00096457373 -0.00010715946 -214.82096 0 644300 -214.82096 -214.82096 1.2487669e-06 1.4269253e-06 1.3412043e-06 9.7817114e-07 -214.82096 0 644400 -214.82096 -214.82096 -1.2041547e-08 -5.2145181e-08 -6.2852322e-08 7.8872863e-08 -214.82096 0 644480 -214.82096 -214.82096 -4.158938e-10 -3.1613795e-10 -1.0562223e-09 1.2467889e-10 -214.82096 0 Loop time of 32.9401 on 1 procs for 787 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 = -214.819177157 -214.820963701 -214.820963701 Force two-norm initial, final = 0.530574 8.38944e-12 Force max component initial, final = 0.473208 3.29103e-12 Final line search alpha, max atom move = 1 3.29103e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.292 | 30.292 | 30.292 | 0.0 | 91.96 Neigh | 0.69642 | 0.69642 | 0.69642 | 0.0 | 2.11 Comm | 0.58371 | 0.58371 | 0.58371 | 0.0 | 1.77 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.00 Modify | 0.0021675 | 0.0021675 | 0.0021675 | 0.0 | 0.01 Other | | 1.366 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74934 ave 74934 max 74934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74934 Ave neighs/atom = 645.983 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644480 -214.88604 -214.88604 -28.661292 73.792201 2.4033474 -162.17943 -214.88604 0 644500 -214.88789 -214.88789 -14.247482 2.869289 -27.874913 -17.736821 -214.88789 0 644600 -214.88811 -214.88811 -1.4314179 -0.45230215 -2.6430975 -1.1988539 -214.88811 0 644700 -214.88814 -214.88814 0.11830744 0.24903032 0.23621253 -0.13032054 -214.88814 0 644800 -214.88814 -214.88814 0.073373385 0.14522744 0.013638629 0.061254086 -214.88814 0 644900 -214.88814 -214.88814 -0.00088147032 -0.00092201138 -0.0017741671 5.1767525e-05 -214.88814 0 645000 -214.88814 -214.88814 -6.8722978e-07 6.6813049e-07 -3.4449959e-07 -2.3853202e-06 -214.88814 0 645071 -214.88814 -214.88814 4.4002976e-08 -1.0258823e-07 2.4675457e-07 -1.2157418e-08 -214.88814 0 Loop time of 25.1876 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.886044021 -214.888144848 -214.888144848 Force two-norm initial, final = 0.564991 8.34595e-10 Force max component initial, final = 0.505282 7.68682e-10 Final line search alpha, max atom move = 1 7.68682e-10 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.483 | 22.483 | 22.483 | 0.0 | 89.26 Neigh | 1.233 | 1.233 | 1.233 | 0.0 | 4.90 Comm | 0.31575 | 0.31575 | 0.31575 | 0.0 | 1.25 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0015874 | 0.0015874 | 0.0015874 | 0.0 | 0.01 Other | | 1.154 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75006 ave 75006 max 75006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75006 Ave neighs/atom = 646.603 Neighbor list builds = 107 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645071 -214.9553 -214.9553 -29.654394 71.66522 5.3603867 -165.98879 -214.9553 0 645100 -214.95721 -214.95721 0.83841448 -3.7884002 -1.1397758 7.4434195 -214.95721 0 645200 -214.95753 -214.95753 0.26061632 0.85173253 0.2571985 -0.32708207 -214.95753 0 645300 -214.95755 -214.95755 0.54724587 0.97839892 -0.16579744 0.82913614 -214.95755 0 645400 -214.95755 -214.95755 -0.013827993 -0.083692796 -0.70720732 0.74941613 -214.95755 0 645500 -214.95755 -214.95755 0.20672256 0.21381816 0.079188404 0.32716111 -214.95755 0 645600 -214.95755 -214.95755 0.0093186562 0.11983581 -0.03465353 -0.057226316 -214.95755 0 645700 -214.95755 -214.95755 0.064973233 0.0092539237 0.10980622 0.075859558 -214.95755 0 645800 -214.95755 -214.95755 -0.00054884245 0.0036224136 -0.010332038 0.0050630965 -214.95755 0 645900 -214.95755 -214.95755 3.1103224e-05 -0.00056631989 0.00075922832 -9.9598757e-05 -214.95755 0 645977 -214.95755 -214.95755 -8.4991568e-05 -0.00022654212 0.00010679183 -0.00013522442 -214.95755 0 Loop time of 38.0837 on 1 procs for 906 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.955298759 -214.957550503 -214.957550503 Force two-norm initial, final = 0.573629 9.15625e-07 Force max component initial, final = 0.517037 7.05288e-07 Final line search alpha, max atom move = 1 7.05288e-07 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.677 | 34.677 | 34.677 | 0.0 | 91.05 Neigh | 1.3109 | 1.3109 | 1.3109 | 0.0 | 3.44 Comm | 0.5912 | 0.5912 | 0.5912 | 0.0 | 1.55 Output | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.00 Modify | 0.0024369 | 0.0024369 | 0.0024369 | 0.0 | 0.01 Other | | 1.502 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645977 -215.02329 -215.02329 -28.683611 64.937597 9.1927792 -160.18121 -215.02329 0 646000 -215.02517 -215.02517 4.4772949 6.5911423 5.1068153 1.7339271 -215.02517 0 646100 -215.02545 -215.02545 -1.3036842 -0.06899664 -2.2037391 -1.638317 -215.02545 0 646200 -215.02545 -215.02545 0.05669413 0.063918948 0.065119371 0.041044071 -215.02545 0 646300 -215.02545 -215.02545 0.0038813469 -0.0013036822 -0.0083314154 0.021279138 -215.02545 0 646400 -215.02545 -215.02545 -0.03441208 -0.0137926 -0.026812711 -0.062630929 -215.02545 0 646500 -215.02545 -215.02545 0.00045668531 0.0059269733 -0.0044328706 -0.00012404679 -215.02545 0 646577 -215.02545 -215.02545 -0.0030211441 -0.0026954745 -0.00069732833 -0.0056706293 -215.02545 0 Loop time of 25.2002 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.023293287 -215.025451716 -215.025451716 Force two-norm initial, final = 0.549171 2.47716e-05 Force max component initial, final = 0.498836 1.76634e-05 Final line search alpha, max atom move = 1 1.76634e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.82 | 22.82 | 22.82 | 0.0 | 90.55 Neigh | 0.83814 | 0.83814 | 0.83814 | 0.0 | 3.33 Comm | 0.49618 | 0.49618 | 0.49618 | 0.0 | 1.97 Output | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.00 Modify | 0.0016451 | 0.0016451 | 0.0016451 | 0.0 | 0.01 Other | | 1.044 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646577 -215.08585 -215.08585 -26.079056 52.300411 14.432987 -144.97057 -215.08585 0 646600 -215.08744 -215.08744 2.2063642 17.667521 -1.7263888 -9.3220392 -215.08744 0 646700 -215.08763 -215.08763 -2.906699 -0.40497012 -4.543303 -3.771824 -215.08763 0 646800 -215.08766 -215.08766 0.10294287 0.62093479 -1.5413227 1.2292165 -215.08766 0 646900 -215.08767 -215.08767 -0.2652851 0.45661824 -0.52784418 -0.72462936 -215.08767 0 647000 -215.08767 -215.08767 0.013632751 0.054815232 0.016468632 -0.03038561 -215.08767 0 647100 -215.08767 -215.08767 0.022683219 0.033426234 0.018696121 0.015927303 -215.08767 0 647200 -215.08767 -215.08767 0.0043773939 0.0068243957 -0.00087929292 0.0071870789 -215.08767 0 647228 -215.08767 -215.08767 -0.0050088936 0.0041195626 -0.017902255 -0.0012439886 -215.08767 0 Loop time of 28.3733 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 = -215.085852684 -215.087669272 -215.087669272 Force two-norm initial, final = 0.491437 5.85018e-05 Force max component initial, final = 0.451372 5.57305e-05 Final line search alpha, max atom move = 1 5.57305e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.865 | 24.865 | 24.865 | 0.0 | 87.64 Neigh | 1.9252 | 1.9252 | 1.9252 | 0.0 | 6.79 Comm | 0.50143 | 0.50143 | 0.50143 | 0.0 | 1.77 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.0017304 | 0.0017304 | 0.0017304 | 0.0 | 0.01 Other | | 1.079 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 164 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647228 -215.13867 -215.13867 -21.968333 35.279535 20.063374 -121.24791 -215.13867 0 647300 -215.13988 -215.13988 -5.5650621 4.5927474 -9.550982 -11.736952 -215.13988 0 647400 -215.13995 -215.13995 -2.0737897 -3.1789525 -0.94116901 -2.1012475 -215.13995 0 647500 -215.13995 -215.13995 -0.14399461 -0.60228225 0.20990072 -0.039602288 -215.13995 0 647600 -215.13995 -215.13995 -0.13279357 -0.12949234 -0.10987724 -0.15901114 -215.13995 0 647700 -215.13995 -215.13995 -0.0036611847 0.0023726574 0.0027262356 -0.016082447 -215.13995 0 647800 -215.13995 -215.13995 0.0013722598 0.0028714768 0.0026737264 -0.0014284238 -215.13995 0 647900 -215.13995 -215.13995 0.00016014323 6.5086294e-05 0.00033119142 8.4151984e-05 -215.13995 0 647933 -215.13995 -215.13995 2.0253498e-07 -1.9795844e-06 2.5543546e-06 3.283472e-08 -215.13995 0 Loop time of 30.4814 on 1 procs for 705 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.138665038 -215.139954991 -215.139954991 Force two-norm initial, final = 0.406156 5.0208e-07 Force max component initial, final = 0.377441 1.463e-07 Final line search alpha, max atom move = 1 1.463e-07 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.978 | 26.978 | 26.978 | 0.0 | 88.51 Neigh | 1.827 | 1.827 | 1.827 | 0.0 | 5.99 Comm | 0.45699 | 0.45699 | 0.45699 | 0.0 | 1.50 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.0018351 | 0.0018351 | 0.0018351 | 0.0 | 0.01 Other | | 1.217 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 156 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647933 -215.17784 -215.17784 -16.135441 13.643849 26.77842 -88.828591 -215.17784 0 648000 -215.1785 -215.1785 1.5084118 3.8763286 0.56080454 0.08810215 -215.1785 0 648100 -215.17854 -215.17854 1.3798926 2.2330666 0.43032638 1.4762848 -215.17854 0 648200 -215.17854 -215.17854 0.078271125 0.12746951 0.05759724 0.049746626 -215.17854 0 648300 -215.17854 -215.17854 0.026319045 0.023557232 0.032816176 0.022583726 -215.17854 0 648400 -215.17854 -215.17854 0.0008716823 0.0014239594 0.00056804135 0.0006230461 -215.17854 0 648500 -215.17854 -215.17854 7.464128e-05 -5.4432693e-05 0.00019421204 8.4144497e-05 -215.17854 0 648600 -215.17854 -215.17854 7.0418988e-08 1.759265e-07 9.7548124e-08 -6.2217658e-08 -215.17854 0 648700 -215.17854 -215.17854 1.0510591e-08 2.1063693e-08 -1.4679634e-08 2.5147714e-08 -215.17854 0 648800 -215.17854 -215.17854 -1.432204e-09 1.2628658e-09 -4.079464e-09 -1.4800138e-09 -215.17854 0 648900 -215.17854 -215.17854 2.023554e-09 2.9119555e-09 -2.7389496e-10 3.4326015e-09 -215.17854 0 648903 -215.17854 -215.17854 -2.1929341e-09 -4.2381735e-09 -2.2825899e-09 -5.803886e-11 -215.17854 0 Loop time of 40.7714 on 1 procs for 970 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.177835385 -215.178544011 -215.178544011 Force two-norm initial, final = 0.297979 1.52206e-11 Force max component initial, final = 0.276479 1.31889e-11 Final line search alpha, max atom move = 1 1.31889e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.844 | 36.844 | 36.844 | 0.0 | 90.37 Neigh | 1.4905 | 1.4905 | 1.4905 | 0.0 | 3.66 Comm | 0.78726 | 0.78726 | 0.78726 | 0.0 | 1.93 Output | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.00 Modify | 0.022974 | 0.022974 | 0.022974 | 0.0 | 0.06 Other | | 1.626 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 122 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648903 -215.20061 -215.20061 -9.4255064 -10.299178 33.531871 -51.509212 -215.20061 0 649000 -215.20086 -215.20086 -0.089128412 -0.097140628 -0.1096712 -0.06057341 -215.20086 0 649100 -215.20086 -215.20086 -0.1279047 -0.081365802 -0.15890198 -0.14344631 -215.20086 0 649200 -215.20086 -215.20086 -0.0033817818 -0.0031362274 -0.025309785 0.018300667 -215.20086 0 649300 -215.20086 -215.20086 -0.001070256 0.0037341688 -0.0044575068 -0.00248743 -215.20086 0 649400 -215.20086 -215.20086 8.4391872e-05 0.00012313669 -0.00026743813 0.00039747705 -215.20086 0 649500 -215.20086 -215.20086 1.0007563e-07 8.5633699e-06 -6.7965488e-06 -1.4665942e-06 -215.20086 0 649600 -215.20086 -215.20086 -1.5683538e-08 -4.2103242e-08 4.1146671e-09 -9.0620387e-09 -215.20086 0 649688 -215.20086 -215.20086 1.7704226e-08 1.819617e-08 2.0063915e-08 1.4852591e-08 -215.20086 0 Loop time of 32.2801 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.200610969 -215.200861209 -215.200861209 Force two-norm initial, final = 0.197138 9.65699e-11 Force max component initial, final = 0.160306 6.24309e-11 Final line search alpha, max atom move = 1 6.24309e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.144 | 30.144 | 30.144 | 0.0 | 93.38 Neigh | 0.47287 | 0.47287 | 0.47287 | 0.0 | 1.46 Comm | 0.41332 | 0.41332 | 0.41332 | 0.0 | 1.28 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.0021241 | 0.0021241 | 0.0021241 | 0.0 | 0.01 Other | | 1.247 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 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 : 649688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649688 -215.20599 -215.20599 -2.1000164 -34.088653 39.275218 -11.486614 -215.20599 0 649700 -215.20603 -215.20603 -0.22383582 -0.2089826 -2.0799482 1.6174233 -215.20603 0 649800 -215.20603 -215.20603 -0.14826271 0.0044831362 -0.31251006 -0.13676119 -215.20603 0 649900 -215.20603 -215.20603 -0.048514675 -0.11817135 -0.026948025 -0.00042464788 -215.20603 0 650000 -215.20603 -215.20603 -0.030696463 0.010507063 -0.083238596 -0.019357855 -215.20603 0 650100 -215.20603 -215.20603 0.00099144208 -0.0052371075 0.0014401248 0.0067713089 -215.20603 0 650200 -215.20603 -215.20603 0.00046688694 0.00099059019 5.446139e-05 0.00035560925 -215.20603 0 650300 -215.20603 -215.20603 6.761349e-05 -0.00014631782 -0.0003662964 0.00071545469 -215.20603 0 650400 -215.20603 -215.20603 5.0652104e-07 5.0181881e-07 5.1322177e-07 5.0452255e-07 -215.20603 0 650500 -215.20603 -215.20603 -5.1747717e-08 -8.0985866e-08 -7.3122934e-08 -1.1343521e-09 -215.20603 0 650582 -215.20603 -215.20603 -2.2884983e-09 -6.0601696e-09 -1.8049816e-09 9.9965631e-10 -215.20603 0 Loop time of 36.355 on 1 procs for 894 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.205994208 -215.206034993 -215.206034993 Force two-norm initial, final = 0.166094 2.02473e-11 Force max component initial, final = 0.122224 1.88618e-11 Final line search alpha, max atom move = 1 1.88618e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.721 | 33.721 | 33.721 | 0.0 | 92.76 Neigh | 0.188 | 0.188 | 0.188 | 0.0 | 0.52 Comm | 0.72819 | 0.72819 | 0.72819 | 0.0 | 2.00 Output | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.00 Modify | 0.0023563 | 0.0023563 | 0.0023563 | 0.0 | 0.01 Other | | 1.715 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650582 -215.195 -215.195 4.073768 -56.246582 42.843803 25.624084 -215.195 0 650600 -215.1951 -215.1951 -1.1774131 -1.6413308 0.48497867 -2.3758872 -215.1951 0 650700 -215.19511 -215.19511 -0.32046076 -0.96248253 -0.13537167 0.13647193 -215.19511 0 650800 -215.19511 -215.19511 -0.15622517 -0.27570316 0.30336687 -0.49633921 -215.19511 0 650900 -215.19511 -215.19511 -0.032773763 0.39705747 -0.17315438 -0.32222437 -215.19511 0 651000 -215.19511 -215.19511 -0.0142544 -0.015834775 -0.011612434 -0.015315991 -215.19511 0 651100 -215.19511 -215.19511 -0.0029798221 -0.0046669834 -0.0010024439 -0.0032700391 -215.19511 0 651200 -215.19511 -215.19511 -0.0045077467 0.0050844253 -0.016108752 -0.002498913 -215.19511 0 651300 -215.19511 -215.19511 2.5713496e-05 0.0019907872 -0.00052932263 -0.0013843241 -215.19511 0 651375 -215.19511 -215.19511 1.3482168e-08 1.2076376e-06 -1.066155e-06 -1.0103612e-07 -215.19511 0 Loop time of 32.3642 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.195003944 -215.195107641 -215.195107641 Force two-norm initial, final = 0.234794 1.22049e-08 Force max component initial, final = 0.175036 3.75915e-09 Final line search alpha, max atom move = 0.5 1.87958e-09 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.213 | 30.213 | 30.213 | 0.0 | 93.35 Neigh | 0.30933 | 0.30933 | 0.30933 | 0.0 | 0.96 Comm | 0.46135 | 0.46135 | 0.46135 | 0.0 | 1.43 Output | 0.020783 | 0.020783 | 0.020783 | 0.0 | 0.06 Modify | 0.022358 | 0.022358 | 0.022358 | 0.0 | 0.07 Other | | 1.337 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651375 -215.17041 -215.17041 10.210489 -72.730853 45.637889 57.724431 -215.17041 0 651400 -215.17072 -215.17072 10.479816 5.4729161 13.29005 12.676482 -215.17072 0 651500 -215.17075 -215.17075 -0.24367258 -0.095171549 -0.30169276 -0.33415342 -215.17075 0 651600 -215.17076 -215.17076 -0.12461643 -0.18730299 0.11601292 -0.30255923 -215.17076 0 651700 -215.17076 -215.17076 0.00012727378 0.0025302461 -0.00031871932 -0.0018297054 -215.17076 0 651797 -215.17076 -215.17076 -1.0150978e-06 -1.9695137e-06 -1.5822882e-07 -9.175509e-07 -215.17076 0 Loop time of 17.4489 on 1 procs for 422 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 = -215.17040731 -215.170755102 -215.170755102 Force two-norm initial, final = 0.324392 9.54121e-08 Force max component initial, final = 0.22634 2.44211e-08 Final line search alpha, max atom move = 0.5 1.22105e-08 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.993 | 15.993 | 15.993 | 0.0 | 91.65 Neigh | 0.38237 | 0.38237 | 0.38237 | 0.0 | 2.19 Comm | 0.38574 | 0.38574 | 0.38574 | 0.0 | 2.21 Output | 0.04109 | 0.04109 | 0.04109 | 0.0 | 0.24 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.01 Other | | 0.6461 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74778 ave 74778 max 74778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74778 Ave neighs/atom = 644.638 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 : 651797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651797 -215.13613 -215.13613 15.108673 -82.948703 46.546063 81.728659 -215.13613 0 651800 -215.13624 -215.13624 -8.9097115 -6.7203951 -32.753372 12.744633 -215.13624 0 651900 -215.13673 -215.13673 1.7300941 0.082752635 4.5581163 0.54941346 -215.13673 0 652000 -215.13676 -215.13676 0.089935759 -0.52410179 0.26209279 0.53181628 -215.13676 0 652100 -215.13676 -215.13676 0.31934949 0.72835842 -0.069975699 0.29966575 -215.13676 0 652200 -215.13676 -215.13676 -0.071027946 -0.069344082 -0.27441861 0.13067885 -215.13676 0 652300 -215.13676 -215.13676 0.01176722 0.025902956 0.014354217 -0.0049555134 -215.13676 0 652400 -215.13676 -215.13676 -0.0077988926 -0.012515607 0.0031999162 -0.014080987 -215.13676 0 652500 -215.13676 -215.13676 -0.0031321841 -0.00010469086 0.0067612968 -0.016053158 -215.13676 0 652600 -215.13676 -215.13676 -3.6283986e-06 -8.7829237e-06 8.9274327e-06 -1.1029705e-05 -215.13676 0 652700 -215.13676 -215.13676 -2.7287775e-09 -2.5894455e-09 4.7008836e-10 -6.0669753e-09 -215.13676 0 652800 -215.13676 -215.13676 -5.0615034e-10 2.6686829e-09 -8.9949322e-10 -3.2876406e-09 -215.13676 0 652870 -215.13676 -215.13676 9.1518644e-10 2.4549819e-10 7.1454167e-10 1.7855195e-09 -215.13676 0 Loop time of 44.3995 on 1 procs for 1073 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.136132791 -215.136761769 -215.136761769 Force two-norm initial, final = 0.394137 6.28122e-12 Force max component initial, final = 0.258155 5.55621e-12 Final line search alpha, max atom move = 1 5.55621e-12 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.042 | 41.042 | 41.042 | 0.0 | 92.44 Neigh | 0.98682 | 0.98682 | 0.98682 | 0.0 | 2.22 Comm | 0.88389 | 0.88389 | 0.88389 | 0.0 | 1.99 Output | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.00 Modify | 0.0028026 | 0.0028026 | 0.0028026 | 0.0 | 0.01 Other | | 1.483 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652870 -215.09646 -215.09646 17.371752 -87.668394 44.553697 95.229952 -215.09646 0 652900 -215.0972 -215.0972 1.8527245 -3.4248542 4.4921167 4.4909109 -215.0972 0 653000 -215.09727 -215.09727 -0.16635502 -0.30053996 -0.21527885 0.016753759 -215.09727 0 653100 -215.09727 -215.09727 0.020168961 0.027306255 0.056476067 -0.023275438 -215.09727 0 653200 -215.09727 -215.09727 0.0069806119 0.012512901 0.0078191958 0.00060973879 -215.09727 0 653300 -215.09727 -215.09727 0.0013737201 0.00068269311 0.0025573117 0.00088115549 -215.09727 0 653400 -215.09727 -215.09727 0.0011692527 0.0012371324 -0.0019018254 0.004172451 -215.09727 0 653500 -215.09727 -215.09727 -0.0055358314 -0.0079754601 -0.0034752984 -0.0051567356 -215.09727 0 653600 -215.09727 -215.09727 2.0278392e-05 1.98537e-05 3.5072581e-05 5.908896e-06 -215.09727 0 653700 -215.09727 -215.09727 -6.7773619e-06 -2.3611317e-06 -1.9005259e-06 -1.6070428e-05 -215.09727 0 653800 -215.09727 -215.09727 -3.1936164e-08 -1.7812328e-09 -5.1876797e-09 -8.8839579e-08 -215.09727 0 653855 -215.09727 -215.09727 -5.4926663e-08 -8.8190535e-08 -8.8703311e-08 1.2113857e-08 -215.09727 0 Loop time of 40.5216 on 1 procs for 985 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.096455348 -215.097270546 -215.097270546 Force two-norm initial, final = 0.430829 4.07843e-10 Force max component initial, final = 0.296406 2.76064e-10 Final line search alpha, max atom move = 1 2.76064e-10 Iterations, force evaluations = 985 1969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.636 | 37.636 | 37.636 | 0.0 | 92.88 Neigh | 0.80191 | 0.80191 | 0.80191 | 0.0 | 1.98 Comm | 0.63073 | 0.63073 | 0.63073 | 0.0 | 1.56 Output | 0.02093 | 0.02093 | 0.02093 | 0.0 | 0.05 Modify | 0.0026155 | 0.0026155 | 0.0026155 | 0.0 | 0.01 Other | | 1.429 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653855 -215.05548 -215.05548 18.027833 -85.755963 40.67508 99.164382 -215.05548 0 653900 -215.05629 -215.05629 -0.088270216 -2.0867247 0.17457283 1.6473412 -215.05629 0 654000 -215.05634 -215.05634 -2.3150789 0.0049618089 -3.7992418 -3.1509567 -215.05634 0 654100 -215.05634 -215.05634 -0.079794946 -0.09798475 0.035375628 -0.17677572 -215.05634 0 654200 -215.05634 -215.05634 0.030497397 0.049591265 -0.046481072 0.088381998 -215.05634 0 654300 -215.05634 -215.05634 -0.0030555979 0.013878259 0.0040851399 -0.027130193 -215.05634 0 654400 -215.05634 -215.05634 -2.9095117e-06 0.0001168782 -0.00018175598 5.6149239e-05 -215.05634 0 654500 -215.05634 -215.05634 -1.5835934e-06 -1.2432621e-06 -2.3691981e-06 -1.1383201e-06 -215.05634 0 654600 -215.05634 -215.05634 3.9889235e-08 -2.2132908e-09 9.4804448e-08 2.7076548e-08 -215.05634 0 654700 -215.05634 -215.05634 -2.3165826e-08 -2.6937577e-08 -3.8683702e-08 -3.8762001e-09 -215.05634 0 654774 -215.05634 -215.05634 8.0383856e-09 3.6281007e-09 1.7254352e-08 3.2327038e-09 -215.05634 0 Loop time of 38.3032 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 = -215.055483988 -215.056340981 -215.056340981 Force two-norm initial, final = 0.432386 5.79434e-11 Force max component initial, final = 0.308688 5.3707e-11 Final line search alpha, max atom move = 1 5.3707e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.836 | 34.836 | 34.836 | 0.0 | 90.95 Neigh | 1.196 | 1.196 | 1.196 | 0.0 | 3.12 Comm | 0.68619 | 0.68619 | 0.68619 | 0.0 | 1.79 Output | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.00 Modify | 0.00245 | 0.00245 | 0.00245 | 0.0 | 0.01 Other | | 1.582 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74634 ave 74634 max 74634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74634 Ave neighs/atom = 643.397 Neighbor list builds = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654774 -215.01678 -215.01678 16.937076 -78.833944 35.218408 94.426764 -215.01678 0 654800 -215.01746 -215.01746 10.959075 38.074114 -5.4879132 0.29102431 -215.01746 0 654900 -215.01753 -215.01753 -1.8735528 -0.91031301 -1.9225921 -2.7877532 -215.01753 0 655000 -215.01753 -215.01753 -0.086013691 0.31994292 -0.15267812 -0.42530588 -215.01753 0 655100 -215.01753 -215.01753 -0.13872383 -0.20143097 -0.47807375 0.26333324 -215.01753 0 655200 -215.01754 -215.01754 0.026107762 0.041560399 0.013020939 0.023741948 -215.01754 0 655300 -215.01754 -215.01754 -0.0054709175 0.015790664 -0.014531295 -0.017672121 -215.01754 0 655400 -215.01754 -215.01754 0.0011717811 -0.00071959012 0.0075241587 -0.0032892252 -215.01754 0 655500 -215.01754 -215.01754 -5.0711584e-05 0.00023335331 -0.00033691482 -4.8573244e-05 -215.01754 0 655600 -215.01754 -215.01754 -2.1429588e-08 -1.8653563e-08 -2.733273e-08 -1.8302473e-08 -215.01754 0 655656 -215.01754 -215.01754 3.6600614e-09 -7.2757795e-09 1.6396346e-08 1.8596177e-09 -215.01754 0 Loop time of 36.2509 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.01677785 -215.017535615 -215.017535615 Force two-norm initial, final = 0.403253 5.67229e-11 Force max component initial, final = 0.293976 5.10437e-11 Final line search alpha, max atom move = 1 5.10437e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.754 | 33.754 | 33.754 | 0.0 | 93.11 Neigh | 0.60814 | 0.60814 | 0.60814 | 0.0 | 1.68 Comm | 0.60177 | 0.60177 | 0.60177 | 0.0 | 1.66 Output | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.00 Modify | 0.0023823 | 0.0023823 | 0.0023823 | 0.0 | 0.01 Other | | 1.284 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74502 ave 74502 max 74502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74502 Ave neighs/atom = 642.259 Neighbor list builds = 51 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655656 -214.9832 -214.9832 15.134013 -66.308099 29.023857 82.686281 -214.9832 0 655700 -214.98374 -214.98374 6.3450524 -4.7375332 11.997843 11.774847 -214.98374 0 655800 -214.98376 -214.98376 -0.37686016 0.22821501 -0.14068508 -1.2181104 -214.98376 0 655900 -214.98376 -214.98376 0.6073778 0.66400277 0.81422354 0.34390708 -214.98376 0 656000 -214.98376 -214.98376 -0.092513459 -0.21498545 -0.12288746 0.060332527 -214.98376 0 656100 -214.98376 -214.98376 -0.02895061 0.024998789 -0.083989848 -0.027860771 -214.98376 0 656200 -214.98376 -214.98376 -0.022487964 0.012445709 -0.037746775 -0.042162827 -214.98376 0 656300 -214.98376 -214.98376 -0.013788079 -0.041876191 -0.019983909 0.020495863 -214.98376 0 656400 -214.98376 -214.98376 -0.00081466048 -0.0009377103 -0.00088332532 -0.00062294583 -214.98376 0 656500 -214.98376 -214.98376 0.00023475141 0.00029378932 0.00024746294 0.00016300195 -214.98376 0 656600 -214.98376 -214.98376 -8.8525923e-06 1.6594412e-05 2.222868e-05 -6.5380869e-05 -214.98376 0 656700 -214.98376 -214.98376 -9.0325565e-05 -0.00020245003 -0.00015749804 8.897138e-05 -214.98376 0 656779 -214.98376 -214.98376 -1.7394387e-07 -9.4046562e-07 1.4651024e-07 2.7212376e-07 -214.98376 0 Loop time of 45.7166 on 1 procs for 1123 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 = -214.983195405 -214.983764571 -214.983764571 Force two-norm initial, final = 0.346489 8.09076e-09 Force max component initial, final = 0.257454 2.92927e-09 Final line search alpha, max atom move = 0.5 1.46464e-09 Iterations, force evaluations = 1123 2245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.039 | 43.039 | 43.039 | 0.0 | 94.14 Neigh | 0.44595 | 0.44595 | 0.44595 | 0.0 | 0.98 Comm | 0.5603 | 0.5603 | 0.5603 | 0.0 | 1.23 Output | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.00 Modify | 0.023366 | 0.023366 | 0.023366 | 0.0 | 0.05 Other | | 1.647 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74318 ave 74318 max 74318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74318 Ave neighs/atom = 640.672 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 : 656779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656779 -214.9569 -214.9569 11.600292 -51.830982 21.767961 64.863898 -214.9569 0 656800 -214.9572 -214.9572 2.975811 3.3884177 7.3708206 -1.8318054 -214.9572 0 656900 -214.95725 -214.95725 0.77163797 0.45286858 1.8946126 -0.032567253 -214.95725 0 657000 -214.95725 -214.95725 0.055742863 -0.027670785 0.14455304 0.050346339 -214.95725 0 657100 -214.95725 -214.95725 0.073992796 -0.035016019 0.13136891 0.12562549 -214.95725 0 657200 -214.95725 -214.95725 8.4758828e-05 -4.273287e-06 0.00023828162 2.0268149e-05 -214.95725 0 657300 -214.95725 -214.95725 8.4117244e-05 6.9676964e-05 7.1500273e-05 0.0001111745 -214.95725 0 657394 -214.95725 -214.95725 3.166096e-07 1.6732736e-07 4.5323461e-07 3.2926683e-07 -214.95725 0 Loop time of 25.1805 on 1 procs for 615 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.956904421 -214.957252737 -214.957252737 Force two-norm initial, final = 0.270696 1.836e-09 Force max component initial, final = 0.201983 1.41133e-09 Final line search alpha, max atom move = 1 1.41133e-09 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.178 | 23.178 | 23.178 | 0.0 | 92.05 Neigh | 0.39791 | 0.39791 | 0.39791 | 0.0 | 1.58 Comm | 0.32005 | 0.32005 | 0.32005 | 0.0 | 1.27 Output | 0.016647 | 0.016647 | 0.016647 | 0.0 | 0.07 Modify | 0.017953 | 0.017953 | 0.017953 | 0.0 | 0.07 Other | | 1.25 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74502 ave 74502 max 74502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74502 Ave neighs/atom = 642.259 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 : 657394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657394 -214.93942 -214.93942 7.9607595 -33.86557 14.29795 43.449898 -214.93942 0 657400 -214.93952 -214.93952 2.0918025 3.7273456 0.99423708 1.5538248 -214.93952 0 657500 -214.93957 -214.93957 -0.15660825 -0.31849475 0.17761651 -0.32894649 -214.93957 0 657600 -214.93957 -214.93957 -0.069073954 -0.19319183 0.042813757 -0.056843786 -214.93957 0 657700 -214.93957 -214.93957 0.21111595 0.10454985 0.37900896 0.14978904 -214.93957 0 657800 -214.93957 -214.93957 -0.03711437 -0.072453039 -0.051384269 0.012494197 -214.93957 0 657900 -214.93957 -214.93957 -0.02878435 -0.033943235 -0.02610102 -0.026308794 -214.93957 0 658000 -214.93957 -214.93957 3.8813695e-05 -3.6432459e-05 -3.4065068e-05 0.00018693861 -214.93957 0 658099 -214.93957 -214.93957 -2.6009156e-07 1.680917e-07 -3.2098463e-07 -6.2738174e-07 -214.93957 0 Loop time of 28.8093 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 = energy tolerance Energy initial, next-to-last, final = -214.939417871 -214.939574768 -214.939574768 Force two-norm initial, final = 0.179551 1.36822e-08 Force max component initial, final = 0.135312 3.14064e-09 Final line search alpha, max atom move = 1 3.14064e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.745 | 26.745 | 26.745 | 0.0 | 92.84 Neigh | 0.34175 | 0.34175 | 0.34175 | 0.0 | 1.19 Comm | 0.47838 | 0.47838 | 0.47838 | 0.0 | 1.66 Output | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.00 Modify | 0.0018504 | 0.0018504 | 0.0018504 | 0.0 | 0.01 Other | | 1.241 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74546 ave 74546 max 74546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74546 Ave neighs/atom = 642.638 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 : 658099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658099 -214.93167 -214.93167 3.033994 -15.556222 5.7361062 18.922098 -214.93167 0 658100 -214.93168 -214.93168 -2.4932614 -3.6709087 0.52291217 -4.3317876 -214.93168 0 658200 -214.93171 -214.93171 0.034779089 -0.36476364 -0.44659147 0.91569237 -214.93171 0 658300 -214.93171 -214.93171 0.19718002 0.38727566 0.040453214 0.16381118 -214.93171 0 658400 -214.93171 -214.93171 -0.071956208 0.014031023 -0.025017276 -0.20488237 -214.93171 0 658500 -214.93171 -214.93171 -0.0044674892 -0.0097199454 0.0023237972 -0.0060063192 -214.93171 0 658600 -214.93171 -214.93171 0.0060694016 0.0063075494 0.0005597229 0.011340932 -214.93171 0 658700 -214.93171 -214.93171 0.00058201784 0.0028155126 -0.0015392876 0.00046982855 -214.93171 0 658800 -214.93171 -214.93171 4.7610003e-05 7.4254512e-06 6.141308e-05 7.3991479e-05 -214.93171 0 658876 -214.93171 -214.93171 -1.9696509e-10 -4.4459305e-07 5.1445225e-07 -7.0450099e-08 -214.93171 0 Loop time of 31.5831 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.931671978 -214.931705825 -214.931705825 Force two-norm initial, final = 0.0794849 2.16191e-09 Force max component initial, final = 0.0589306 1.60219e-09 Final line search alpha, max atom move = 1 1.60219e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.697 | 29.697 | 29.697 | 0.0 | 94.03 Neigh | 0.18742 | 0.18742 | 0.18742 | 0.0 | 0.59 Comm | 0.50033 | 0.50033 | 0.50033 | 0.0 | 1.58 Output | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.00 Modify | 0.022406 | 0.022406 | 0.022406 | 0.0 | 0.07 Other | | 1.175 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74542 ave 74542 max 74542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74542 Ave neighs/atom = 642.603 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 : 658876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658876 -214.93404 -214.93404 -1.2857279 4.0244889 -1.9658275 -5.9158452 -214.93404 0 658900 -214.93405 -214.93405 0.19763742 -0.77719135 0.51117759 0.85892602 -214.93405 0 659000 -214.93405 -214.93405 -0.14365126 -0.067377183 -0.34503359 -0.018543017 -214.93405 0 659100 -214.93405 -214.93405 -0.095924837 0.0123453 -0.1443193 -0.15580051 -214.93405 0 659200 -214.93405 -214.93405 -0.16337214 -0.18329551 -0.020980299 -0.28584061 -214.93405 0 659300 -214.93405 -214.93405 -0.010592531 -0.012666994 -0.0074634467 -0.011647153 -214.93405 0 659400 -214.93405 -214.93405 -0.014871262 -0.019723733 -0.012579197 -0.012310855 -214.93405 0 659500 -214.93405 -214.93405 -0.00010593536 -3.5762078e-05 -0.00019063102 -9.1412985e-05 -214.93405 0 659600 -214.93405 -214.93405 -2.7101582e-06 -3.9629465e-06 -1.4089643e-06 -2.7585637e-06 -214.93405 0 659700 -214.93405 -214.93405 8.326151e-10 2.0913746e-09 -3.1848071e-09 3.5912777e-09 -214.93405 0 659703 -214.93405 -214.93405 4.2400785e-09 -1.2073942e-08 1.9234162e-09 2.2870762e-08 -214.93405 0 Loop time of 33.4062 on 1 procs for 827 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.934044085 -214.934050557 -214.934050557 Force two-norm initial, final = 0.0238437 8.11015e-11 Force max component initial, final = 0.0184246 7.12302e-11 Final line search alpha, max atom move = 1 7.12302e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.437 | 31.437 | 31.437 | 0.0 | 94.11 Neigh | 0.048824 | 0.048824 | 0.048824 | 0.0 | 0.15 Comm | 0.54454 | 0.54454 | 0.54454 | 0.0 | 1.63 Output | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.00 Modify | 0.0022266 | 0.0022266 | 0.0022266 | 0.0 | 0.01 Other | | 1.373 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74562 ave 74562 max 74562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74562 Ave neighs/atom = 642.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659703 -214.94642 -214.94642 -5.3779223 23.523308 -9.7343684 -29.922706 -214.94642 0 659800 -214.94649 -214.94649 0.48682198 0.90190824 -0.28044541 0.8390031 -214.94649 0 659900 -214.94649 -214.94649 0.064181411 -0.46670264 0.59922873 0.060018146 -214.94649 0 660000 -214.94649 -214.94649 -0.087120161 0.25001924 -0.3018678 -0.20951192 -214.94649 0 660100 -214.94649 -214.94649 -0.026567005 0.010956035 -0.046892458 -0.043764593 -214.94649 0 660200 -214.94649 -214.94649 -0.003965963 0.0015518521 -0.013423279 -2.6461964e-05 -214.94649 0 660300 -214.94649 -214.94649 -0.0013286672 -0.00023346387 -0.00073625082 -0.0030162868 -214.94649 0 660400 -214.94649 -214.94649 -0.00015570854 0.00017736351 -0.00058528937 -5.9199764e-05 -214.94649 0 660459 -214.94649 -214.94649 1.5898932e-07 3.4653312e-08 2.4157899e-07 2.0073567e-07 -214.94649 0 Loop time of 30.7103 on 1 procs for 756 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -214.946415477 -214.946493274 -214.946493274 Force two-norm initial, final = 0.124001 6.40642e-08 Force max component initial, final = 0.0931919 1.41647e-08 Final line search alpha, max atom move = 0.5 7.08234e-09 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.764 | 28.764 | 28.764 | 0.0 | 93.66 Neigh | 0.17475 | 0.17475 | 0.17475 | 0.0 | 0.57 Comm | 0.45655 | 0.45655 | 0.45655 | 0.0 | 1.49 Output | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.00 Modify | 0.042804 | 0.042804 | 0.042804 | 0.0 | 0.14 Other | | 1.272 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74554 ave 74554 max 74554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74554 Ave neighs/atom = 642.707 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 : 660459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660459 -214.96813 -214.96813 -9.589777 41.28989 -17.503345 -52.555876 -214.96813 0 660500 -214.96835 -214.96835 1.1945126 2.0542336 0.21949771 1.3098065 -214.96835 0 660600 -214.96836 -214.96836 0.063118607 0.46955543 -0.51263565 0.23243603 -214.96836 0 660700 -214.96836 -214.96836 -0.042406579 0.05020295 0.021870686 -0.19929337 -214.96836 0 660800 -214.96836 -214.96836 -0.050577745 -0.16047444 0.086579257 -0.077838057 -214.96836 0 660900 -214.96836 -214.96836 0.00043056486 0.0090953678 0.0063255461 -0.014129219 -214.96836 0 661000 -214.96836 -214.96836 -0.0033654562 0.0023604745 -0.0051238329 -0.0073330101 -214.96836 0 661100 -214.96836 -214.96836 -0.0007799015 -0.001672487 -0.00064752065 -1.969679e-05 -214.96836 0 661200 -214.96836 -214.96836 -1.0395023e-07 1.3216634e-05 8.0393837e-06 -2.1567869e-05 -214.96836 0 661216 -214.96836 -214.96836 -1.6323535e-06 1.2659343e-05 -2.052244e-05 2.9660368e-06 -214.96836 0 Loop time of 30.9254 on 1 procs for 757 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.968130397 -214.968364073 -214.968364073 Force two-norm initial, final = 0.217937 1.07555e-07 Force max component initial, final = 0.163675 6.39137e-08 Final line search alpha, max atom move = 1 6.39137e-08 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.99 | 28.99 | 28.99 | 0.0 | 93.74 Neigh | 0.37455 | 0.37455 | 0.37455 | 0.0 | 1.21 Comm | 0.38912 | 0.38912 | 0.38912 | 0.0 | 1.26 Output | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.00 Modify | 0.0020874 | 0.0020874 | 0.0020874 | 0.0 | 0.01 Other | | 1.17 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74550 ave 74550 max 74550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74550 Ave neighs/atom = 642.672 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 : 661216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661216 -214.99799 -214.99799 -12.936806 57.183664 -24.46007 -71.534011 -214.99799 0 661300 -214.99843 -214.99843 -0.52667685 -1.0168071 0.15016394 -0.71338742 -214.99843 0 661400 -214.99843 -214.99843 0.28190128 0.52568473 -0.0027777224 0.32279682 -214.99843 0 661500 -214.99843 -214.99843 0.12215891 -0.064320952 0.22180396 0.20899373 -214.99843 0 661600 -214.99843 -214.99843 -0.0011057336 -0.0098425722 0.010789943 -0.0042645711 -214.99843 0 661700 -214.99843 -214.99843 -0.021599827 -0.024147932 -0.033633314 -0.0070182342 -214.99843 0 661800 -214.99843 -214.99843 -0.028913271 -0.10150246 0.0057054811 0.0090571611 -214.99843 0 661843 -214.99843 -214.99843 -0.0001868026 0.0034836004 -0.0014963365 -0.0025476718 -214.99843 0 Loop time of 25.8522 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.997994761 -214.998433758 -214.998433758 Force two-norm initial, final = 0.298934 1.94492e-05 Force max component initial, final = 0.222763 1.08449e-05 Final line search alpha, max atom move = 1 1.08449e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.887 | 23.887 | 23.887 | 0.0 | 92.40 Neigh | 0.60951 | 0.60951 | 0.60951 | 0.0 | 2.36 Comm | 0.41812 | 0.41812 | 0.41812 | 0.0 | 1.62 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.00 Modify | 0.0016494 | 0.0016494 | 0.0016494 | 0.0 | 0.01 Other | | 0.936 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74342 ave 74342 max 74342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74342 Ave neighs/atom = 640.879 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661843 -215.03418 -215.03418 -15.793268 70.216964 -30.939216 -86.657553 -215.03418 0 661900 -215.03481 -215.03481 -1.1322194 -2.5641657 0.43506242 -1.2675548 -215.03481 0 662000 -215.03483 -215.03483 0.1818474 -0.24433074 0.83654251 -0.04666956 -215.03483 0 662100 -215.03483 -215.03483 -0.058458104 0.10968118 -0.23350292 -0.051552574 -215.03483 0 662200 -215.03483 -215.03483 0.00018762801 -0.023220456 0.00190176 0.02188158 -215.03483 0 662300 -215.03483 -215.03483 -0.00070520018 -0.001040336 0.00066026522 -0.0017355297 -215.03483 0 662400 -215.03483 -215.03483 -0.0014759492 0.00016693243 -0.0019872073 -0.0026075728 -215.03483 0 662500 -215.03483 -215.03483 -0.00013969976 -3.3611994e-06 -0.00018148415 -0.00023425394 -215.03483 0 662560 -215.03483 -215.03483 1.1651115e-07 4.3943519e-07 -4.262501e-07 3.3634837e-07 -215.03483 0 Loop time of 29.4604 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 = -215.034180343 -215.03482764 -215.03482764 Force two-norm initial, final = 0.364857 1.60688e-07 Force max component initial, final = 0.269833 3.02723e-08 Final line search alpha, max atom move = 0.5 1.51361e-08 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.029 | 27.029 | 27.029 | 0.0 | 91.75 Neigh | 0.65846 | 0.65846 | 0.65846 | 0.0 | 2.24 Comm | 0.52215 | 0.52215 | 0.52215 | 0.0 | 1.77 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.02226 | 0.02226 | 0.02226 | 0.0 | 0.08 Other | | 1.228 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74534 ave 74534 max 74534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74534 Ave neighs/atom = 642.534 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662560 -215.07422 -215.07422 -16.98642 79.741942 -36.587891 -94.113311 -215.07422 0 662600 -215.07495 -215.07495 7.4881313 10.872987 12.371063 -0.77965549 -215.07495 0 662700 -215.07502 -215.07502 0.11958629 0.20010055 -0.053138447 0.21179675 -215.07502 0 662800 -215.07502 -215.07502 -0.022651056 -0.16435771 -0.10549526 0.2018998 -215.07502 0 662900 -215.07502 -215.07502 0.047613286 0.18480045 -0.018865593 -0.023095003 -215.07502 0 663000 -215.07502 -215.07502 0.00093512889 0.003133577 0.0017393341 -0.0020675244 -215.07502 0 663100 -215.07502 -215.07502 0.0090632567 0.01537029 -0.0018292742 0.013648754 -215.07502 0 663200 -215.07502 -215.07502 -0.00054739769 0.0025596234 -0.0010114954 -0.003190321 -215.07502 0 663300 -215.07502 -215.07502 -0.00035594081 0.00038167462 0.00042736926 -0.0018768663 -215.07502 0 663400 -215.07502 -215.07502 -7.8796712e-05 -0.00010918198 -5.5065933e-05 -7.2142227e-05 -215.07502 0 663453 -215.07502 -215.07502 -6.895052e-05 -0.00014229377 -7.9163471e-05 1.4605676e-05 -215.07502 0 Loop time of 36.7553 on 1 procs for 893 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.074224946 -215.0750171 -215.0750171 Force two-norm initial, final = 0.405431 5.99113e-07 Force max component initial, final = 0.293016 4.4283e-07 Final line search alpha, max atom move = 1 4.4283e-07 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.847 | 33.847 | 33.847 | 0.0 | 92.09 Neigh | 0.7508 | 0.7508 | 0.7508 | 0.0 | 2.04 Comm | 0.52559 | 0.52559 | 0.52559 | 0.0 | 1.43 Output | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.00 Modify | 0.0023658 | 0.0023658 | 0.0023658 | 0.0 | 0.01 Other | | 1.629 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 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 : 663453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663453 -215.11494 -215.11494 -17.786447 83.861302 -41.380903 -95.839741 -215.11494 0 663500 -215.11573 -215.11573 -0.19291008 -0.43225742 -0.72366276 0.57718995 -215.11573 0 663600 -215.11577 -215.11577 0.18097099 0.4742646 0.23561462 -0.16696624 -215.11577 0 663700 -215.11577 -215.11577 0.67821159 0.78796398 0.41074998 0.83592081 -215.11577 0 663800 -215.11577 -215.11577 0.078280665 0.2785268 0.11432935 -0.15801416 -215.11577 0 663900 -215.11578 -215.11578 0.12187302 0.096611749 0.10887719 0.16013012 -215.11578 0 664000 -215.11578 -215.11578 0.0002827593 0.00031111864 0.00022546008 0.00031169918 -215.11578 0 664100 -215.11578 -215.11578 1.6626506e-06 6.4311453e-07 3.5920268e-07 3.9856345e-06 -215.11578 0 664200 -215.11578 -215.11578 9.3987587e-09 1.9753654e-08 4.5294999e-09 3.9131221e-09 -215.11578 0 664279 -215.11578 -215.11578 -1.8444488e-09 -1.7151345e-10 5.4536048e-09 -1.0815438e-08 -215.11578 0 Loop time of 34.0321 on 1 procs for 826 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.114943571 -215.115775881 -215.115775881 Force two-norm initial, final = 0.421627 4.22216e-11 Force max component initial, final = 0.298356 3.36742e-11 Final line search alpha, max atom move = 1 3.36742e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.465 | 31.465 | 31.465 | 0.0 | 92.46 Neigh | 0.6136 | 0.6136 | 0.6136 | 0.0 | 1.80 Comm | 0.68532 | 0.68532 | 0.68532 | 0.0 | 2.01 Output | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.00 Modify | 0.0021994 | 0.0021994 | 0.0021994 | 0.0 | 0.01 Other | | 1.266 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 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 : 664279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664279 -215.15255 -215.15255 -15.902068 83.529337 -44.077396 -87.158146 -215.15255 0 664300 -215.15319 -215.15319 -1.4763926 -1.7256358 -3.8721502 1.1686082 -215.15319 0 664400 -215.15327 -215.15327 -0.50679843 -0.31158897 0.15177243 -1.3605787 -215.15327 0 664500 -215.15328 -215.15328 0.10850874 0.16338688 -0.046863461 0.20900282 -215.15328 0 664600 -215.15328 -215.15328 -0.12968957 -0.27630341 0.21032949 -0.32309478 -215.15328 0 664700 -215.15328 -215.15328 -0.0062206629 0.011511365 -0.014317123 -0.015856231 -215.15328 0 664800 -215.15328 -215.15328 -6.2864702e-05 0.00033349201 -0.00028576181 -0.00023632431 -215.15328 0 664900 -215.15328 -215.15328 -7.0789651e-05 -1.3480941e-05 -8.8161894e-05 -0.00011072612 -215.15328 0 665000 -215.15328 -215.15328 -2.0768175e-08 -1.2012356e-07 2.0307742e-08 3.7511293e-08 -215.15328 0 665100 -215.15328 -215.15328 5.2133799e-08 -3.7731908e-09 1.4152406e-07 1.8650529e-08 -215.15328 0 665200 -215.15328 -215.15328 -2.5407809e-09 -1.0060054e-09 -3.0422928e-09 -3.5740446e-09 -215.15328 0 665203 -215.15328 -215.15328 1.7736152e-09 1.7530714e-09 1.8414948e-09 1.7262793e-09 -215.15328 0 Loop time of 37.7444 on 1 procs for 924 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.152554305 -215.153276478 -215.153276478 Force two-norm initial, final = 0.404256 1.29767e-11 Force max component initial, final = 0.271297 5.73268e-12 Final line search alpha, max atom move = 1 5.73268e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.034 | 35.034 | 35.034 | 0.0 | 92.82 Neigh | 0.46634 | 0.46634 | 0.46634 | 0.0 | 1.24 Comm | 0.59606 | 0.59606 | 0.59606 | 0.0 | 1.58 Output | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.00 Modify | 0.018788 | 0.018788 | 0.018788 | 0.0 | 0.05 Other | | 1.629 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74766 ave 74766 max 74766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74766 Ave neighs/atom = 644.534 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 : 665203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665203 -215.18286 -215.18286 -12.95521 76.810231 -45.505242 -70.17062 -215.18286 0 665300 -215.18334 -215.18334 -1.8261827 0.45291406 -5.1819589 -0.74950329 -215.18334 0 665400 -215.18335 -215.18335 -0.057118098 -0.14467362 0.046721382 -0.073402053 -215.18335 0 665500 -215.18335 -215.18335 -0.087388178 -0.17855163 0.0097355419 -0.09334845 -215.18335 0 665600 -215.18335 -215.18335 0.020530088 0.094582569 -0.033964934 0.00097262981 -215.18335 0 665700 -215.18335 -215.18335 0.0048589706 0.0087703086 -0.034311209 0.040117813 -215.18335 0 665800 -215.18335 -215.18335 0.0080853606 0.010330906 0.0028745647 0.011050611 -215.18335 0 665900 -215.18335 -215.18335 0.00015832683 0.0018035183 -0.0015234173 0.00019487952 -215.18335 0 666000 -215.18335 -215.18335 2.4200527e-05 4.5673172e-05 1.7585177e-05 9.3432325e-06 -215.18335 0 666100 -215.18335 -215.18335 5.3277512e-08 2.8981336e-07 -3.0985064e-08 -9.8995759e-08 -215.18335 0 666200 -215.18335 -215.18335 3.3736668e-09 -3.1979038e-09 2.585714e-09 1.073319e-08 -215.18335 0 666271 -215.18335 -215.18335 3.9291201e-10 1.8433302e-10 5.5627304e-10 4.3812997e-10 -215.18335 0 Loop time of 43.6869 on 1 procs for 1068 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182857231 -215.183349484 -215.183349484 Force two-norm initial, final = 0.356542 2.76487e-12 Force max component initial, final = 0.239062 1.73157e-12 Final line search alpha, max atom move = 1 1.73157e-12 Iterations, force evaluations = 1068 2135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.525 | 40.525 | 40.525 | 0.0 | 92.76 Neigh | 0.70816 | 0.70816 | 0.70816 | 0.0 | 1.62 Comm | 0.64119 | 0.64119 | 0.64119 | 0.0 | 1.47 Output | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.00 Modify | 0.0027499 | 0.0027499 | 0.0027499 | 0.0 | 0.01 Other | | 1.81 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666271 -215.20171 -215.20171 -7.4427457 64.95653 -44.07517 -43.209597 -215.20171 0 666300 -215.20191 -215.20191 -0.84995555 -2.2098931 1.2303928 -1.5703664 -215.20191 0 666400 -215.20193 -215.20193 0.036500074 0.43495187 -0.18880097 -0.13665068 -215.20193 0 666500 -215.20193 -215.20193 0.16029824 -0.33079641 0.047529234 0.76416189 -215.20193 0 666600 -215.20193 -215.20193 0.031978467 0.094066187 0.080438859 -0.078569644 -215.20193 0 666700 -215.20193 -215.20193 -0.0066492629 -0.0072310458 -0.0049301583 -0.0077865846 -215.20193 0 666800 -215.20193 -215.20193 -0.00010878965 0.00077573597 -0.00086554608 -0.00023655883 -215.20193 0 666900 -215.20193 -215.20193 -6.6760091e-07 -4.0909275e-06 1.3028846e-06 7.852401e-07 -215.20193 0 667000 -215.20193 -215.20193 -1.6120578e-08 5.2582662e-07 -6.4827092e-07 7.4082571e-08 -215.20193 0 667100 -215.20193 -215.20193 -9.2534839e-10 -1.2029693e-09 2.3462923e-09 -3.9193682e-09 -215.20193 0 667200 -215.20193 -215.20193 3.99413e-10 -9.4056029e-10 3.9693153e-09 -1.8305161e-09 -215.20193 0 667300 -215.20193 -215.20193 -3.099903e-09 -3.5947495e-09 -8.8289176e-09 3.1239581e-09 -215.20193 0 667332 -215.20193 -215.20193 1.4365272e-10 2.3519098e-10 2.0300514e-10 -7.2379594e-12 -215.20193 0 Loop time of 43.6436 on 1 procs for 1061 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.201714605 -215.201933775 -215.201933775 Force two-norm initial, final = 0.280444 1.63159e-12 Force max component initial, final = 0.202151 7.31686e-13 Final line search alpha, max atom move = 1 7.31686e-13 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.153 | 41.153 | 41.153 | 0.0 | 94.29 Neigh | 0.52831 | 0.52831 | 0.52831 | 0.0 | 1.21 Comm | 0.61679 | 0.61679 | 0.61679 | 0.0 | 1.41 Output | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.00 Modify | 0.0028729 | 0.0028729 | 0.0028729 | 0.0 | 0.01 Other | | 1.342 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667332 -215.20564 -215.20564 -1.4083932 46.442354 -41.499682 -9.1678512 -215.20564 0 667400 -215.20568 -215.20568 -0.10822767 0.11996396 -0.54735152 0.10270455 -215.20568 0 667500 -215.20568 -215.20568 -0.10678677 -0.31637868 0.078006238 -0.081987857 -215.20568 0 667600 -215.20568 -215.20568 -0.00027789259 0.00027594704 -0.0011398761 3.0251284e-05 -215.20568 0 667700 -215.20568 -215.20568 -2.1562162e-05 -2.8849347e-05 -2.6843814e-05 -8.9933255e-06 -215.20568 0 667800 -215.20568 -215.20568 1.0079396e-08 2.8241412e-08 2.0400067e-08 -1.840329e-08 -215.20568 0 667900 -215.20568 -215.20568 1.2252766e-08 5.2376957e-09 1.5226876e-08 1.6293725e-08 -215.20568 0 667922 -215.20568 -215.20568 -6.1098785e-09 -9.3739081e-09 -1.9118159e-08 1.0162431e-08 -215.20568 0 Loop time of 23.9261 on 1 procs for 590 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.205635943 -215.205681179 -215.205681179 Force two-norm initial, final = 0.196135 7.55552e-11 Force max component initial, final = 0.144526 5.95057e-11 Final line search alpha, max atom move = 1 5.95057e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.514 | 22.514 | 22.514 | 0.0 | 94.10 Neigh | 0.072845 | 0.072845 | 0.072845 | 0.0 | 0.30 Comm | 0.49333 | 0.49333 | 0.49333 | 0.0 | 2.06 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.0015464 | 0.0015464 | 0.0015464 | 0.0 | 0.01 Other | | 0.8441 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74938 ave 74938 max 74938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74938 Ave neighs/atom = 646.017 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 : 667922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667922 -215.19252 -215.19252 5.7609691 24.18877 -36.974553 30.068689 -215.19252 0 668000 -215.19261 -215.19261 -1.2420733 -0.53776753 -2.6769564 -0.51149587 -215.19261 0 668100 -215.19262 -215.19262 0.14018934 0.59098357 0.44364978 -0.61406531 -215.19262 0 668200 -215.19262 -215.19262 0.40592708 0.31793893 0.38451653 0.51532578 -215.19262 0 668300 -215.19262 -215.19262 -0.020512722 0.024966374 -0.052096999 -0.03440754 -215.19262 0 668400 -215.19262 -215.19262 0.0050253366 0.0034907795 0.040507461 -0.02892223 -215.19262 0 668500 -215.19262 -215.19262 0.023720296 0.0085327468 0.030421051 0.032207089 -215.19262 0 668600 -215.19262 -215.19262 0.0081672467 0.0040184341 0.013079454 0.0074038516 -215.19262 0 668700 -215.19262 -215.19262 0.0010302666 0.0061860941 -0.0032468569 0.00015156267 -215.19262 0 668701 -215.19262 -215.19262 -0.005045643 -0.0036180455 -0.0070458499 -0.0044730336 -215.19262 0 Loop time of 31.9608 on 1 procs for 779 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.192515011 -215.192617061 -215.192617061 Force two-norm initial, final = 0.167743 2.84084e-05 Force max component initial, final = 0.115062 2.19303e-05 Final line search alpha, max atom move = 1 2.19303e-05 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.679 | 29.679 | 29.679 | 0.0 | 92.86 Neigh | 0.42953 | 0.42953 | 0.42953 | 0.0 | 1.34 Comm | 0.49007 | 0.49007 | 0.49007 | 0.0 | 1.53 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.00 Modify | 0.0020187 | 0.0020187 | 0.0020187 | 0.0 | 0.01 Other | | 1.36 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 668701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668701 -215.16214 -215.16214 13.208928 -0.65623349 -31.143616 71.426633 -215.16214 0 668800 -215.16258 -215.16258 -0.1080824 0.063542785 -0.32579647 -0.061993505 -215.16258 0 668900 -215.16259 -215.16259 0.34931284 0.67237007 0.13372755 0.2418409 -215.16259 0 669000 -215.16259 -215.16259 -0.033237045 -0.099769812 0.059807968 -0.059749291 -215.16259 0 669100 -215.16259 -215.16259 -0.020173996 -0.049606855 0.0015410717 -0.012456205 -215.16259 0 669200 -215.16259 -215.16259 -0.00089538768 -0.00076680971 0.00082290169 -0.002742255 -215.16259 0 669300 -215.16259 -215.16259 -0.00034837239 6.5334937e-05 -0.00082185385 -0.00028859827 -215.16259 0 669400 -215.16259 -215.16259 -1.0520095e-06 -2.298173e-06 -2.1348368e-06 1.2769813e-06 -215.16259 0 669500 -215.16259 -215.16259 4.3390532e-08 3.4161716e-08 3.1796784e-08 6.4213096e-08 -215.16259 0 Loop time of 32.7628 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.162138673 -215.162585362 -215.162585362 Force two-norm initial, final = 0.247283 2.49052e-10 Force max component initial, final = 0.222282 1.9981e-10 Final line search alpha, max atom move = 1 1.9981e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.357 | 30.357 | 30.357 | 0.0 | 92.66 Neigh | 0.52063 | 0.52063 | 0.52063 | 0.0 | 1.59 Comm | 0.58732 | 0.58732 | 0.58732 | 0.0 | 1.79 Output | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.00 Modify | 0.042835 | 0.042835 | 0.042835 | 0.0 | 0.13 Other | | 1.254 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 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 : 669500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669500 -215.11629 -215.11629 19.70583 -24.572419 -24.615817 108.30573 -215.11629 0 669600 -215.11728 -215.11728 0.4760108 0.49082167 1.59031 -0.65309929 -215.11728 0 669700 -215.11729 -215.11729 -0.096145709 0.20622681 -0.20957173 -0.28509221 -215.11729 0 669800 -215.11729 -215.11729 -0.11747802 -0.40518422 -0.085151127 0.1379013 -215.11729 0 669900 -215.11729 -215.11729 0.00046082597 0.0097350155 -0.014297942 0.0059454044 -215.11729 0 670000 -215.11729 -215.11729 9.4343602e-06 0.00070852277 -0.00021063188 -0.00046958781 -215.11729 0 670100 -215.11729 -215.11729 -9.3466148e-08 1.1429282e-07 -2.3397453e-07 -1.6071673e-07 -215.11729 0 670200 -215.11729 -215.11729 5.3029238e-10 -1.8676361e-09 1.4590614e-08 -1.1132101e-08 -215.11729 0 670232 -215.11729 -215.11729 5.7835404e-09 9.754338e-09 1.1105693e-08 -3.5094101e-09 -215.11729 0 Loop time of 30.1399 on 1 procs for 732 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.11628651 -215.117286388 -215.117286388 Force two-norm initial, final = 0.361531 4.78526e-11 Force max component initial, final = 0.337079 3.45702e-11 Final line search alpha, max atom move = 1 3.45702e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.9 | 27.9 | 27.9 | 0.0 | 92.57 Neigh | 0.52833 | 0.52833 | 0.52833 | 0.0 | 1.75 Comm | 0.41288 | 0.41288 | 0.41288 | 0.0 | 1.37 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.00 Modify | 0.0018923 | 0.0018923 | 0.0018923 | 0.0 | 0.01 Other | | 1.296 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 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 : 670232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670232 -215.05831 -215.05831 25.79301 -44.914082 -18.007395 140.30051 -215.05831 0 670300 -215.05988 -215.05988 -1.3354714 1.6791476 -2.8455422 -2.8400196 -215.05988 0 670400 -215.05992 -215.05992 0.52885041 0.14290683 2.0702188 -0.62657445 -215.05992 0 670500 -215.05992 -215.05992 0.10543778 -0.11121001 0.18646149 0.24106185 -215.05992 0 670600 -215.05992 -215.05992 -0.094211399 -0.41701944 -0.39492712 0.52931236 -215.05992 0 670700 -215.05992 -215.05992 -0.1091502 -0.073821572 0.012296091 -0.26592512 -215.05992 0 670800 -215.05992 -215.05992 -0.017931519 -0.077039898 0.01389398 0.0093513613 -215.05992 0 670900 -215.05992 -215.05992 -0.0080382529 -0.016135385 -0.0085451201 0.00056574593 -215.05992 0 671000 -215.05992 -215.05992 0.0043361042 0.0047495028 0.0062905993 0.0019682105 -215.05992 0 671100 -215.05992 -215.05992 -3.1501674e-05 -0.00025059045 -0.00025535508 0.00041144051 -215.05992 0 671200 -215.05992 -215.05992 -1.3245042e-05 1.2910308e-06 -8.6055173e-06 -3.2420638e-05 -215.05992 0 671300 -215.05992 -215.05992 2.5875944e-08 -4.3034783e-08 1.6329194e-07 -4.2629322e-08 -215.05992 0 671400 -215.05992 -215.05992 5.1702063e-08 2.736109e-08 7.6580046e-08 5.1165053e-08 -215.05992 0 671488 -215.05992 -215.05992 5.3893273e-10 3.756566e-10 6.0241915e-10 6.3872245e-10 -215.05992 0 Loop time of 51.6221 on 1 procs for 1256 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.058306088 -215.059919163 -215.059919163 Force two-norm initial, final = 0.471329 3.57067e-12 Force max component initial, final = 0.436712 1.98773e-12 Final line search alpha, max atom move = 1 1.98773e-12 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.899 | 47.899 | 47.899 | 0.0 | 92.79 Neigh | 0.83948 | 0.83948 | 0.83948 | 0.0 | 1.63 Comm | 0.84593 | 0.84593 | 0.84593 | 0.0 | 1.64 Output | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.00 Modify | 0.0033064 | 0.0033064 | 0.0033064 | 0.0 | 0.01 Other | | 2.034 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671488 -214.99247 -214.99247 29.242934 -62.130192 -12.232305 162.0913 -214.99247 0 671500 -214.99423 -214.99423 1.8979325 -0.63374326 9.9870889 -3.659548 -214.99423 0 671600 -214.99456 -214.99456 -4.9818769 2.8904744 -12.845823 -4.9902826 -214.99456 0 671700 -214.99457 -214.99457 0.16455514 0.8168687 0.34861598 -0.67181926 -214.99457 0 671800 -214.99457 -214.99457 -0.00089937001 0.0036974873 -0.0036285965 -0.0027670008 -214.99457 0 671900 -214.99457 -214.99457 -0.00064161532 -7.3602706e-05 0.00016426667 -0.0020155099 -214.99457 0 672000 -214.99457 -214.99457 -8.8896989e-07 -2.3891271e-06 3.792093e-07 -6.5699186e-07 -214.99457 0 672100 -214.99457 -214.99457 -2.0165572e-09 -8.4051966e-09 5.244287e-09 -2.8887621e-09 -214.99457 0 672200 -214.99457 -214.99457 -6.5555309e-09 -6.8711138e-09 3.1590304e-10 -1.3111382e-08 -214.99457 0 672300 -214.99457 -214.99457 -1.7925357e-10 -4.5766703e-10 -5.2586197e-10 4.4576829e-10 -214.99457 0 672324 -214.99457 -214.99457 1.9557279e-11 -6.3432483e-10 -1.6716443e-09 2.3646409e-09 -214.99457 0 Loop time of 34.6975 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.992473931 -214.994569794 -214.994569794 Force two-norm initial, final = 0.552297 9.28437e-12 Force max component initial, final = 0.504625 7.35997e-12 Final line search alpha, max atom move = 1 7.35997e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.671 | 31.671 | 31.671 | 0.0 | 91.28 Neigh | 0.94527 | 0.94527 | 0.94527 | 0.0 | 2.72 Comm | 0.43322 | 0.43322 | 0.43322 | 0.0 | 1.25 Output | 0.020842 | 0.020842 | 0.020842 | 0.0 | 0.06 Modify | 0.002233 | 0.002233 | 0.002233 | 0.0 | 0.01 Other | | 1.625 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672324 -214.92316 -214.92316 31.348731 -72.203577 -7.2869311 173.5367 -214.92316 0 672400 -214.92545 -214.92545 -4.6561014 -3.6607748 -3.4630116 -6.8445179 -214.92545 0 672500 -214.92548 -214.92548 0.92776777 0.70712939 1.5925728 0.48360115 -214.92548 0 672600 -214.92549 -214.92549 -0.68410192 0.88377386 -2.4984711 -0.43760855 -214.92549 0 672700 -214.9255 -214.9255 0.074671251 0.14000782 -0.019918574 0.1039245 -214.9255 0 672800 -214.9255 -214.9255 0.16077722 0.012186147 0.44035456 0.029790947 -214.9255 0 672900 -214.9255 -214.9255 0.019298322 0.025296195 0.0011624319 0.031436339 -214.9255 0 673000 -214.9255 -214.9255 0.0084144217 -0.011285951 0.0075560474 0.028973169 -214.9255 0 673100 -214.9255 -214.9255 0.0013735357 -0.0017359428 0.0044491731 0.0014073769 -214.9255 0 673200 -214.9255 -214.9255 5.7898177e-06 8.3997347e-06 5.590734e-06 3.3789844e-06 -214.9255 0 673300 -214.9255 -214.9255 -1.5552675e-08 2.7770765e-08 -7.1978826e-08 -2.4499635e-09 -214.9255 0 673365 -214.9255 -214.9255 1.3466383e-08 3.3264585e-09 4.0389203e-08 -3.3165138e-09 -214.9255 0 Loop time of 43.1757 on 1 procs for 1041 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.923163655 -214.92550297 -214.92550297 Force two-norm initial, final = 0.596728 1.33269e-10 Force max component initial, final = 0.540365 1.25784e-10 Final line search alpha, max atom move = 1 1.25784e-10 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.307 | 39.307 | 39.307 | 0.0 | 91.04 Neigh | 1.2964 | 1.2964 | 1.2964 | 0.0 | 3.00 Comm | 0.73177 | 0.73177 | 0.73177 | 0.0 | 1.69 Output | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.00 Modify | 0.03943 | 0.03943 | 0.03943 | 0.0 | 0.09 Other | | 1.801 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673365 -214.90074 -214.90074 10.720026 -1.8573047 -26.794872 60.812255 -214.90074 0 673400 -214.901 -214.901 0.66421764 2.8431095 -1.4675987 0.61714219 -214.901 0 673500 -214.90103 -214.90103 -2.1607108 -5.1021041 -0.80243948 -0.57758874 -214.90103 0 673600 -214.90103 -214.90103 0.16090428 -0.21333589 -0.13293858 0.82898731 -214.90103 0 673700 -214.90103 -214.90103 -0.062122789 -0.087455915 0.032271562 -0.13118401 -214.90103 0 673800 -214.90103 -214.90103 -0.0045382892 -0.0062864014 -0.0032694033 -0.004059063 -214.90103 0 673900 -214.90103 -214.90103 -0.00019989568 -0.00011945617 -0.00035411792 -0.00012611295 -214.90103 0 674000 -214.90103 -214.90103 -1.6493981e-05 -4.6951835e-05 4.4967596e-06 -7.0268672e-06 -214.90103 0 674100 -214.90103 -214.90103 6.7575527e-09 7.2546961e-08 -2.8749838e-08 -2.3524465e-08 -214.90103 0 674200 -214.90103 -214.90103 3.1767609e-09 1.8346816e-09 3.7496198e-09 3.9459813e-09 -214.90103 0 674300 -214.90103 -214.90103 -5.3892239e-09 -8.191947e-09 -2.6949519e-09 -5.2807726e-09 -214.90103 0 674374 -214.90103 -214.90103 2.8316755e-09 2.5563394e-09 2.9116156e-09 3.0270717e-09 -214.90103 0 Loop time of 41.3995 on 1 procs for 1009 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.900741688 -214.901028962 -214.901028962 Force two-norm initial, final = 0.210832 1.54022e-11 Force max component initial, final = 0.189401 9.42716e-12 Final line search alpha, max atom move = 1 9.42716e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.342 | 38.342 | 38.342 | 0.0 | 92.62 Neigh | 0.65359 | 0.65359 | 0.65359 | 0.0 | 1.58 Comm | 0.74614 | 0.74614 | 0.74614 | 0.0 | 1.80 Output | 0.021003 | 0.021003 | 0.021003 | 0.0 | 0.05 Modify | 0.002671 | 0.002671 | 0.002671 | 0.0 | 0.01 Other | | 1.634 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75066 ave 75066 max 75066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75066 Ave neighs/atom = 647.121 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 : 674374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674374 -214.82687 -214.82687 32.721879 -76.42417 -8.420094 183.0099 -214.82687 0 674400 -214.82906 -214.82906 3.6283888 -8.4383525 3.4413484 15.88217 -214.82906 0 674500 -214.82935 -214.82935 -0.34191049 -2.0540211 0.22549632 0.80279331 -214.82935 0 674600 -214.82936 -214.82936 0.64102933 1.1466648 -0.3133395 1.0897627 -214.82936 0 674700 -214.82937 -214.82937 1.0558591 1.0119976 0.033732129 2.1218476 -214.82937 0 674800 -214.82937 -214.82937 0.081688633 0.32468479 -0.39661621 0.31699731 -214.82937 0 674900 -214.82937 -214.82937 0.13737838 0.1483063 0.23347463 0.030354216 -214.82937 0 675000 -214.82937 -214.82937 0.013683592 -0.0033933677 0.017899077 0.026545065 -214.82937 0 675100 -214.82937 -214.82937 0.028156065 0.027424931 0.021310907 0.035732358 -214.82937 0 675126 -214.82937 -214.82937 0.00064963627 -0.0024228331 -0.0050382412 0.0094099831 -214.82937 0 Loop time of 31.1997 on 1 procs for 752 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.826868515 -214.829372353 -214.829372353 Force two-norm initial, final = 0.629685 3.47813e-05 Force max component initial, final = 0.570032 2.93037e-05 Final line search alpha, max atom move = 1 2.93037e-05 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.662 | 28.662 | 28.662 | 0.0 | 91.87 Neigh | 0.85959 | 0.85959 | 0.85959 | 0.0 | 2.76 Comm | 0.45453 | 0.45453 | 0.45453 | 0.0 | 1.46 Output | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.00 Modify | 0.059139 | 0.059139 | 0.059139 | 0.0 | 0.19 Other | | 1.164 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74970 ave 74970 max 74970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74970 Ave neighs/atom = 646.293 Neighbor list builds = 69 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675126 -214.75996 -214.75996 30.643359 -76.025461 -5.2438492 173.19939 -214.75996 0 675200 -214.76211 -214.76211 -3.4836664 2.2392361 -6.7446677 -5.9455676 -214.76211 0 675300 -214.76216 -214.76216 -0.37380418 0.083333645 -1.0242618 -0.18048444 -214.76216 0 675400 -214.76216 -214.76216 -0.23059798 -0.22353881 -0.46552294 -0.002732183 -214.76216 0 675500 -214.76216 -214.76216 0.081264645 0.14166747 0.12267585 -0.020549388 -214.76216 0 675600 -214.76216 -214.76216 0.012574044 0.011637091 -0.0016687697 0.027753812 -214.76216 0 675700 -214.76216 -214.76216 0.0030645519 0.0085948734 -0.0050708822 0.0056696647 -214.76216 0 675800 -214.76216 -214.76216 0.0044469816 0.013601233 0.0037379976 -0.003998286 -214.76216 0 675835 -214.76216 -214.76216 -0.00011020414 -0.0009168396 -0.0012677743 0.0018540014 -214.76216 0 Loop time of 29.6725 on 1 procs for 709 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.759964533 -214.762160763 -214.762160763 Force two-norm initial, final = 0.600079 7.77643e-06 Force max component initial, final = 0.539602 5.77507e-06 Final line search alpha, max atom move = 1 5.77507e-06 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.856 | 26.856 | 26.856 | 0.0 | 90.51 Neigh | 1.0508 | 1.0508 | 1.0508 | 0.0 | 3.54 Comm | 0.4483 | 0.4483 | 0.4483 | 0.0 | 1.51 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.0019372 | 0.0019372 | 0.0019372 | 0.0 | 0.01 Other | | 1.315 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675835 -214.70032 -214.70032 27.685011 -70.385584 -2.8767962 156.31741 -214.70032 0 675900 -214.70202 -214.70202 1.7411075 4.6705983 0.44799061 0.10473367 -214.70202 0 676000 -214.70207 -214.70207 0.26076627 -0.31664856 1.313947 -0.2149996 -214.70207 0 676100 -214.70207 -214.70207 0.24818826 -0.016446557 0.61931024 0.14170109 -214.70207 0 676200 -214.70207 -214.70207 -0.31936734 -0.48214627 -0.13403919 -0.34191655 -214.70207 0 676300 -214.70207 -214.70207 0.00051903968 -0.00063451358 0.0028494766 -0.00065784402 -214.70207 0 676400 -214.70207 -214.70207 -0.0002761876 0.00013943313 -0.00041116866 -0.00055682727 -214.70207 0 676500 -214.70207 -214.70207 0.00013624093 0.00020866307 -1.8965687e-05 0.00021902541 -214.70207 0 676600 -214.70207 -214.70207 4.958763e-06 7.4044677e-05 9.4683686e-05 -0.00015385207 -214.70207 0 676654 -214.70207 -214.70207 3.7130768e-08 2.6961945e-07 2.0770497e-08 -1.7899764e-07 -214.70207 0 Loop time of 33.8365 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.700321415 -214.702072967 -214.702072967 Force two-norm initial, final = 0.543627 1.68049e-09 Force max component initial, final = 0.487117 8.40562e-10 Final line search alpha, max atom move = 1 8.40562e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.069 | 31.069 | 31.069 | 0.0 | 91.82 Neigh | 0.75644 | 0.75644 | 0.75644 | 0.0 | 2.24 Comm | 0.51466 | 0.51466 | 0.51466 | 0.0 | 1.52 Output | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.00 Modify | 0.022639 | 0.022639 | 0.022639 | 0.0 | 0.07 Other | | 1.473 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74842 ave 74842 max 74842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74842 Ave neighs/atom = 645.19 Neighbor list builds = 67 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676654 -214.6499 -214.6499 23.298427 -62.105163 -1.3846975 133.38514 -214.6499 0 676700 -214.65108 -214.65108 -1.0618962 2.7438575 -3.0340904 -2.8954556 -214.65108 0 676800 -214.65115 -214.65115 0.16397087 3.1587865 -1.1430518 -1.5238221 -214.65115 0 676900 -214.65115 -214.65115 -0.45424747 -0.1877957 -0.77450821 -0.40043849 -214.65115 0 677000 -214.65116 -214.65116 -0.56801623 -0.0099724001 -0.71095266 -0.98312364 -214.65116 0 677100 -214.65116 -214.65116 -0.25956226 -0.16701419 -0.47084364 -0.14082894 -214.65116 0 677200 -214.65116 -214.65116 -0.075435128 -0.06537705 -0.065261065 -0.09566727 -214.65116 0 677300 -214.65116 -214.65116 -0.1102302 -0.094353129 -0.17330822 -0.063029247 -214.65116 0 677400 -214.65116 -214.65116 -0.063263286 -0.045976463 -0.097741212 -0.046072183 -214.65116 0 677500 -214.65116 -214.65116 1.3246693e-05 0.00074792018 -0.00078021779 7.2037687e-05 -214.65116 0 677600 -214.65116 -214.65116 4.5961112e-06 8.6910343e-06 3.2132403e-06 1.884059e-06 -214.65116 0 677700 -214.65116 -214.65116 4.6557568e-07 1.6790628e-07 3.9154531e-07 8.3727546e-07 -214.65116 0 677780 -214.65116 -214.65116 -1.2535687e-08 -1.0935819e-07 -2.8392774e-08 1.001439e-07 -214.65116 0 Loop time of 46.8544 on 1 procs for 1126 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.649902747 -214.651158886 -214.651158886 Force two-norm initial, final = 0.466417 4.72769e-10 Force max component initial, final = 0.415743 3.40983e-10 Final line search alpha, max atom move = 1 3.40983e-10 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.543 | 42.543 | 42.543 | 0.0 | 90.80 Neigh | 1.4886 | 1.4886 | 1.4886 | 0.0 | 3.18 Comm | 0.85523 | 0.85523 | 0.85523 | 0.0 | 1.83 Output | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.00 Modify | 0.0030129 | 0.0030129 | 0.0030129 | 0.0 | 0.01 Other | | 1.964 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 Neighbor list builds = 131 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677780 -214.61014 -214.61014 18.687033 -49.616684 -0.42315416 106.10094 -214.61014 0 677800 -214.61082 -214.61082 -1.9208153 -2.0685203 -2.9481755 -0.74575021 -214.61082 0 677900 -214.6109 -214.6109 0.061305399 -0.64942369 -0.80562891 1.6389688 -214.6109 0 678000 -214.61093 -214.61093 0.12574731 0.14828106 0.10640275 0.12255811 -214.61093 0 678100 -214.61093 -214.61093 -0.079576917 -0.16818756 0.076977874 -0.14752106 -214.61093 0 678200 -214.61093 -214.61093 0.0029640341 -0.022798683 0.020636225 0.01105456 -214.61093 0 678300 -214.61093 -214.61093 0.00041835713 0.0004621616 0.00054683696 0.00024607283 -214.61093 0 678400 -214.61093 -214.61093 6.5994397e-07 4.2124422e-07 -3.668478e-06 5.2270657e-06 -214.61093 0 678500 -214.61093 -214.61093 -1.2171938e-08 -8.1230196e-09 -1.3922226e-08 -1.4470569e-08 -214.61093 0 678600 -214.61093 -214.61093 1.6413794e-09 9.2325312e-09 -6.1616932e-09 1.8533002e-09 -214.61093 0 678667 -214.61093 -214.61093 -7.9344177e-09 -7.3912271e-09 -6.029395e-09 -1.0382631e-08 -214.61093 0 Loop time of 36.4679 on 1 procs for 887 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.610140981 -214.610926231 -214.610926231 Force two-norm initial, final = 0.371249 6.29897e-11 Force max component initial, final = 0.330761 3.2364e-11 Final line search alpha, max atom move = 1 3.2364e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.524 | 33.524 | 33.524 | 0.0 | 91.93 Neigh | 0.60484 | 0.60484 | 0.60484 | 0.0 | 1.66 Comm | 0.74189 | 0.74189 | 0.74189 | 0.0 | 2.03 Output | 0.01679 | 0.01679 | 0.01679 | 0.0 | 0.05 Modify | 0.0023024 | 0.0023024 | 0.0023024 | 0.0 | 0.01 Other | | 1.578 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678667 -214.58202 -214.58202 13.243697 -35.455456 -0.051990412 75.238537 -214.58202 0 678700 -214.58238 -214.58238 0.37900465 -1.3111725 2.3434563 0.10473011 -214.58238 0 678800 -214.58242 -214.58242 -0.14318622 -0.83210255 0.20050604 0.20203783 -214.58242 0 678900 -214.58242 -214.58242 -0.28655123 -0.27950422 -0.29431814 -0.28583133 -214.58242 0 679000 -214.58242 -214.58242 -0.01552589 -0.095364584 0.11695279 -0.068165877 -214.58242 0 679100 -214.58242 -214.58242 -0.0094373245 -0.012050724 -0.0069000014 -0.0093612482 -214.58242 0 679200 -214.58242 -214.58242 -0.00067088545 -0.0014841245 -0.0015528733 0.0010243414 -214.58242 0 679300 -214.58242 -214.58242 -0.00044087756 -0.00054924467 -0.00025112121 -0.00052226681 -214.58242 0 679400 -214.58242 -214.58242 -1.943977e-05 -1.0466333e-05 -1.0307627e-05 -3.7545351e-05 -214.58242 0 679429 -214.58242 -214.58242 5.5828424e-08 -1.5247257e-07 1.4892672e-07 1.7103112e-07 -214.58242 0 Loop time of 31.2754 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -214.582023793 -214.582419771 -214.582419771 Force two-norm initial, final = 0.263654 5.93413e-08 Force max component initial, final = 0.234585 1.65043e-08 Final line search alpha, max atom move = 0.5 8.25214e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.604 | 28.604 | 28.604 | 0.0 | 91.46 Neigh | 0.60552 | 0.60552 | 0.60552 | 0.0 | 1.94 Comm | 0.44159 | 0.44159 | 0.44159 | 0.0 | 1.41 Output | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.00 Modify | 0.0020258 | 0.0020258 | 0.0020258 | 0.0 | 0.01 Other | | 1.622 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 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 : 679429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679429 -214.56619 -214.56619 7.488849 -20.167101 0.28057991 42.353068 -214.56619 0 679500 -214.56631 -214.56631 1.4821139 2.0199879 -0.64485576 3.0712095 -214.56631 0 679600 -214.56632 -214.56632 0.022263868 0.035234437 0.013179588 0.018377577 -214.56632 0 679700 -214.56632 -214.56632 0.0028065937 0.003788474 0.0034884639 0.0011428431 -214.56632 0 679800 -214.56632 -214.56632 0.00042279575 -0.00048269892 -0.00071285683 0.002463943 -214.56632 0 679900 -214.56632 -214.56632 -7.7455365e-06 -2.7990689e-06 -6.2202884e-06 -1.4217252e-05 -214.56632 0 680000 -214.56632 -214.56632 3.6981347e-09 8.704612e-09 1.4279135e-09 9.6187876e-10 -214.56632 0 680099 -214.56632 -214.56632 1.397745e-09 3.9766795e-09 -3.2801322e-09 3.4966877e-09 -214.56632 0 Loop time of 27.3527 on 1 procs for 670 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.566186046 -214.566315837 -214.566315837 Force two-norm initial, final = 0.148779 1.96202e-11 Force max component initial, final = 0.132066 1.24016e-11 Final line search alpha, max atom move = 1 1.24016e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.318 | 25.318 | 25.318 | 0.0 | 92.56 Neigh | 0.26474 | 0.26474 | 0.26474 | 0.0 | 0.97 Comm | 0.57824 | 0.57824 | 0.57824 | 0.0 | 2.11 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0017257 | 0.0017257 | 0.0017257 | 0.0 | 0.01 Other | | 1.189 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74690 ave 74690 max 74690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74690 Ave neighs/atom = 643.879 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 : 680099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680099 -214.56297 -214.56297 1.6808987 -4.1690294 0.38324969 8.8284756 -214.56297 0 680100 -214.56297 -214.56297 -1.177721 -1.5357383 -0.39625057 -1.6011741 -214.56297 0 680200 -214.56298 -214.56298 -0.033876056 -0.098799318 0.008533851 -0.011362701 -214.56298 0 680300 -214.56298 -214.56298 -0.020557549 -0.049629125 0.026520718 -0.038564239 -214.56298 0 680400 -214.56298 -214.56298 -0.051023596 -0.10947023 0.013531668 -0.057132223 -214.56298 0 680500 -214.56298 -214.56298 0.0074551857 0.0087918024 0.0037865104 0.0097872442 -214.56298 0 680600 -214.56298 -214.56298 0.00020136975 0.0067905787 -0.0059248711 -0.00026159833 -214.56298 0 680700 -214.56298 -214.56298 1.1809795e-05 8.1945609e-06 -6.4736897e-06 3.3708513e-05 -214.56298 0 680800 -214.56298 -214.56298 -4.7613296e-08 -6.0440111e-08 3.7122058e-08 -1.1952183e-07 -214.56298 0 680900 -214.56298 -214.56298 1.0202802e-07 5.4053187e-08 1.6143729e-07 9.0593601e-08 -214.56298 0 680956 -214.56298 -214.56298 -1.1835768e-09 -1.3856774e-08 8.2633911e-09 2.0426522e-09 -214.56298 0 Loop time of 34.5371 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 = -214.562968186 -214.562979592 -214.562979592 Force two-norm initial, final = 0.0315234 6.64304e-11 Force max component initial, final = 0.0275307 4.32121e-11 Final line search alpha, max atom move = 1 4.32121e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.531 | 32.531 | 32.531 | 0.0 | 94.19 Neigh | 0.089349 | 0.089349 | 0.089349 | 0.0 | 0.26 Comm | 0.55886 | 0.55886 | 0.55886 | 0.0 | 1.62 Output | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.00 Modify | 0.0022559 | 0.0022559 | 0.0022559 | 0.0 | 0.01 Other | | 1.356 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74650 ave 74650 max 74650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74650 Ave neighs/atom = 643.534 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 : 680956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680956 -214.57244 -214.57244 -4.0241889 11.851246 0.25311361 -24.176926 -214.57244 0 681000 -214.57248 -214.57248 0.79005694 0.57610468 2.5343974 -0.74033129 -214.57248 0 681100 -214.57249 -214.57249 -0.092431269 0.081645346 0.5165003 -0.87543946 -214.57249 0 681200 -214.57249 -214.57249 0.025556757 0.010727873 0.016775963 0.049166435 -214.57249 0 681300 -214.57249 -214.57249 0.030196426 0.033593702 0.21199885 -0.15500327 -214.57249 0 681400 -214.57249 -214.57249 0.0016702663 0.0033083562 0.004362439 -0.0026599961 -214.57249 0 681500 -214.57249 -214.57249 -0.00062326673 -0.00038940972 -0.00054671947 -0.00093367102 -214.57249 0 681600 -214.57249 -214.57249 4.1596082e-06 2.0449594e-05 -2.8591299e-05 2.062053e-05 -214.57249 0 681700 -214.57249 -214.57249 1.3518061e-07 -1.2913678e-05 5.7380578e-06 7.5811625e-06 -214.57249 0 681800 -214.57249 -214.57249 -3.5792931e-09 5.7823305e-10 1.2734168e-09 -1.2589529e-08 -214.57249 0 681900 -214.57249 -214.57249 3.3452314e-12 6.7948312e-10 -2.4824737e-09 1.8130263e-09 -214.57249 0 681913 -214.57249 -214.57249 -1.0620937e-09 2.2699499e-09 -4.235668e-10 -5.0326642e-09 -214.57249 0 Loop time of 38.7227 on 1 procs for 957 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.572443121 -214.572491318 -214.572491318 Force two-norm initial, final = 0.0855757 1.79783e-11 Force max component initial, final = 0.0753943 1.56944e-11 Final line search alpha, max atom move = 1 1.56944e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.447 | 36.447 | 36.447 | 0.0 | 94.12 Neigh | 0.089083 | 0.089083 | 0.089083 | 0.0 | 0.23 Comm | 0.53042 | 0.53042 | 0.53042 | 0.0 | 1.37 Output | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.00 Modify | 0.022878 | 0.022878 | 0.022878 | 0.0 | 0.06 Other | | 1.633 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74670 ave 74670 max 74670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74670 Ave neighs/atom = 643.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681913 -214.5944 -214.5944 -10.164478 26.855759 -0.043211953 -57.305981 -214.5944 0 682000 -214.59463 -214.59463 0.10805832 0.10408654 0.20688522 0.013203186 -214.59463 0 682100 -214.59464 -214.59464 -0.024556332 0.025532589 -0.017540049 -0.081661535 -214.59464 0 682200 -214.59464 -214.59464 0.0008767015 -0.0037470625 0.0070130868 -0.00063591984 -214.59464 0 682300 -214.59464 -214.59464 0.00074513948 -0.00026921336 0.00022285763 0.0022817742 -214.59464 0 682400 -214.59464 -214.59464 -1.3613286e-06 -7.6547851e-07 -1.0863685e-06 -2.2321387e-06 -214.59464 0 682490 -214.59464 -214.59464 -3.3807331e-06 -2.6556325e-06 -2.4609755e-07 -7.2404693e-06 -214.59464 0 Loop time of 23.6984 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.594401947 -214.594638848 -214.594638848 Force two-norm initial, final = 0.200652 2.41184e-08 Force max component initial, final = 0.178699 2.25793e-08 Final line search alpha, max atom move = 1 2.25793e-08 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.88 | 21.88 | 21.88 | 0.0 | 92.33 Neigh | 0.45465 | 0.45465 | 0.45465 | 0.0 | 1.92 Comm | 0.37035 | 0.37035 | 0.37035 | 0.0 | 1.56 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.017903 | 0.017903 | 0.017903 | 0.0 | 0.08 Other | | 0.975 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74694 ave 74694 max 74694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74694 Ave neighs/atom = 643.914 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 : 682490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682490 -214.62836 -214.62836 -15.556764 41.153446 0.13147194 -87.95521 -214.62836 0 682500 -214.62878 -214.62878 -32.598915 -34.923755 -52.3059 -10.56709 -214.62878 0 682600 -214.62891 -214.62891 0.0051360958 0.2052763 0.16448803 -0.35435605 -214.62891 0 682700 -214.62891 -214.62891 0.10195558 0.29840923 -0.20213813 0.20959565 -214.62891 0 682800 -214.62892 -214.62892 0.060742973 0.13109543 -0.019834631 0.070968116 -214.62892 0 682900 -214.62892 -214.62892 0.017867118 0.017515656 0.033495073 0.0025906238 -214.62892 0 683000 -214.62892 -214.62892 -0.00046055422 0.00069576133 0.0013922762 -0.0034697002 -214.62892 0 683066 -214.62892 -214.62892 -0.0011851309 -0.0032589975 -0.00072836236 0.00043196715 -214.62892 0 Loop time of 24.0097 on 1 procs for 576 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.628357305 -214.628915172 -214.628915172 Force two-norm initial, final = 0.307798 1.07075e-05 Force max component initial, final = 0.274251 1.01592e-05 Final line search alpha, max atom move = 1 1.01592e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.89 | 21.89 | 21.89 | 0.0 | 91.17 Neigh | 0.76862 | 0.76862 | 0.76862 | 0.0 | 3.20 Comm | 0.4021 | 0.4021 | 0.4021 | 0.0 | 1.67 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.017802 | 0.017802 | 0.017802 | 0.0 | 0.07 Other | | 0.931 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74798 ave 74798 max 74798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74798 Ave neighs/atom = 644.81 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683066 -214.67349 -214.67349 -20.415639 53.381388 0.89807437 -115.52638 -214.67349 0 683100 -214.67437 -214.67437 1.3288939 -3.9115647 3.7284059 4.1698407 -214.67437 0 683200 -214.67446 -214.67446 -0.91885807 -1.0743792 -0.46089527 -1.2212997 -214.67446 0 683300 -214.67446 -214.67446 -0.19426111 -0.025094173 -0.57095516 0.013265999 -214.67446 0 683400 -214.67447 -214.67447 0.0036578491 0.0079752247 -0.0070095682 0.010007891 -214.67447 0 683500 -214.67447 -214.67447 0.0010889584 -0.0014382755 -0.0026203436 0.0073254943 -214.67447 0 683600 -214.67447 -214.67447 0.002523405 0.0018621292 0.0022323554 0.0034757305 -214.67447 0 683700 -214.67447 -214.67447 0.00011015256 9.3485375e-05 -0.00018867061 0.00042564292 -214.67447 0 683731 -214.67447 -214.67447 -3.4637022e-06 3.3706953e-06 9.7537999e-07 -1.4737182e-05 -214.67447 0 Loop time of 28.4914 on 1 procs for 665 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.673488941 -214.674465161 -214.674465161 Force two-norm initial, final = 0.403396 8.28685e-08 Force max component initial, final = 0.360175 4.59508e-08 Final line search alpha, max atom move = 1 4.59508e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.26 | 25.26 | 25.26 | 0.0 | 88.66 Neigh | 1.5167 | 1.5167 | 1.5167 | 0.0 | 5.32 Comm | 0.41641 | 0.41641 | 0.41641 | 0.0 | 1.46 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.00 Modify | 0.0017457 | 0.0017457 | 0.0017457 | 0.0 | 0.01 Other | | 1.297 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74842 ave 74842 max 74842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74842 Ave neighs/atom = 645.19 Neighbor list builds = 128 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683731 -214.7286 -214.7286 -24.825638 62.693134 1.9529015 -139.12295 -214.7286 0 683800 -214.72998 -214.72998 -3.3497639 -7.1266721 -0.74922168 -2.173398 -214.72998 0 683900 -214.73004 -214.73004 -0.40396036 -0.28262677 -0.196447 -0.73280732 -214.73004 0 684000 -214.73004 -214.73004 -0.092339822 0.11643564 0.15868694 -0.55214204 -214.73004 0 684100 -214.73004 -214.73004 0.0016540548 0.0042151622 0.013059684 -0.012312682 -214.73004 0 684200 -214.73004 -214.73004 -0.00037950038 -0.00049554288 -0.00023594619 -0.00040701206 -214.73004 0 684300 -214.73004 -214.73004 -2.5490096e-05 -2.5491555e-05 -3.2388513e-05 -1.859022e-05 -214.73004 0 684400 -214.73004 -214.73004 -3.2818672e-07 3.5156659e-08 -4.2625347e-07 -5.9346334e-07 -214.73004 0 684500 -214.73004 -214.73004 -2.3074739e-08 -4.05114e-08 -2.6021192e-08 -2.6916251e-09 -214.73004 0 684600 -214.73004 -214.73004 -1.1725351e-09 -5.0587053e-10 -5.1271128e-09 2.1153782e-09 -214.73004 0 684633 -214.73004 -214.73004 -6.3886666e-10 -7.1052356e-10 -4.9832386e-10 -7.0775255e-10 -214.73004 0 Loop time of 37.3902 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.728598195 -214.730044474 -214.730044474 Force two-norm initial, final = 0.483795 5.03196e-12 Force max component initial, final = 0.43367 2.21391e-12 Final line search alpha, max atom move = 1 2.21391e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.215 | 34.215 | 34.215 | 0.0 | 91.51 Neigh | 1.0497 | 1.0497 | 1.0497 | 0.0 | 2.81 Comm | 0.68521 | 0.68521 | 0.68521 | 0.0 | 1.83 Output | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.00 Modify | 0.022763 | 0.022763 | 0.022763 | 0.0 | 0.06 Other | | 1.417 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 86 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 : 684633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684633 -214.792 -214.792 -27.733043 69.740626 4.1227503 -157.06251 -214.792 0 684700 -214.79386 -214.79386 -0.60982812 1.2232854 -1.0873436 -1.9654262 -214.79386 0 684800 -214.7939 -214.7939 -0.12846569 -0.074007012 -0.12062763 -0.19076243 -214.7939 0 684900 -214.7939 -214.7939 -0.22043488 -0.14139163 -0.42443857 -0.095474435 -214.7939 0 685000 -214.7939 -214.7939 0.049295701 0.012795507 0.082112027 0.052979569 -214.7939 0 685100 -214.7939 -214.7939 0.00043633458 0.0027709892 -0.0022117139 0.00074972849 -214.7939 0 685200 -214.7939 -214.7939 2.5970264e-05 1.0099422e-05 1.8610743e-05 4.9200626e-05 -214.7939 0 685300 -214.7939 -214.7939 1.2694478e-06 1.4432013e-06 6.8173845e-07 1.6834037e-06 -214.7939 0 685395 -214.7939 -214.7939 -4.4538895e-07 -2.396236e-07 -7.2290974e-07 -3.7363351e-07 -214.7939 0 Loop time of 31.468 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.792001878 -214.793897985 -214.793897985 Force two-norm initial, final = 0.545054 2.66275e-09 Force max component initial, final = 0.489493 2.25267e-09 Final line search alpha, max atom move = 1 2.25267e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.228 | 29.228 | 29.228 | 0.0 | 92.88 Neigh | 0.64159 | 0.64159 | 0.64159 | 0.0 | 2.04 Comm | 0.58117 | 0.58117 | 0.58117 | 0.0 | 1.85 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.00 Modify | 0.0020778 | 0.0020778 | 0.0020778 | 0.0 | 0.01 Other | | 1.015 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74938 ave 74938 max 74938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74938 Ave neighs/atom = 646.017 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 : 685395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685395 -214.8614 -214.8614 -30.110011 72.689237 6.3765934 -169.39586 -214.8614 0 685400 -214.86281 -214.86281 -27.734101 26.314577 -70.912405 -38.604474 -214.86281 0 685500 -214.86363 -214.86363 -0.22085909 1.3297267 -0.37376546 -1.6185385 -214.86363 0 685600 -214.86366 -214.86366 1.5932049 2.752456 0.89055619 1.1366025 -214.86366 0 685700 -214.86366 -214.86366 0.20478968 0.17656784 0.38495522 0.052845977 -214.86366 0 685800 -214.86366 -214.86366 -0.093627527 -0.037343389 -0.026099948 -0.21743924 -214.86366 0 685900 -214.86367 -214.86367 0.0034172733 -0.026135024 -0.015257074 0.051643917 -214.86367 0 686000 -214.86367 -214.86367 0.0010439919 -0.015275828 0.0038906586 0.014517145 -214.86367 0 686100 -214.86367 -214.86367 -1.2279067e-06 -7.5976657e-05 0.00010735606 -3.5063123e-05 -214.86367 0 686200 -214.86367 -214.86367 -6.0597744e-06 -8.4661414e-06 -4.0827299e-06 -5.6304519e-06 -214.86367 0 686234 -214.86367 -214.86367 2.605728e-09 -1.8453363e-08 1.9256351e-08 7.0141965e-09 -214.86367 0 Loop time of 35.3791 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -214.861401754 -214.863665008 -214.863665008 Force two-norm initial, final = 0.584933 1.47212e-09 Force max component initial, final = 0.527815 3.13734e-10 Final line search alpha, max atom move = 0.5 1.56867e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.515 | 31.515 | 31.515 | 0.0 | 89.08 Neigh | 1.3723 | 1.3723 | 1.3723 | 0.0 | 3.88 Comm | 0.72813 | 0.72813 | 0.72813 | 0.0 | 2.06 Output | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.00 Modify | 0.022624 | 0.022624 | 0.022624 | 0.0 | 0.06 Other | | 1.74 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75018 ave 75018 max 75018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75018 Ave neighs/atom = 646.707 Neighbor list builds = 122 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686234 -214.9339 -214.9339 -31.240561 70.757569 9.8391078 -174.31836 -214.9339 0 686300 -214.93629 -214.93629 -6.2287611 -3.574383 -0.059006697 -15.052894 -214.93629 0 686400 -214.93636 -214.93636 0.53331731 2.3267943 1.3228426 -2.049685 -214.93636 0 686500 -214.93636 -214.93636 -0.22033805 -0.27831117 -0.25512564 -0.12757733 -214.93636 0 686600 -214.93636 -214.93636 -0.038988501 -0.28497074 0.41060658 -0.24260135 -214.93636 0 686700 -214.93636 -214.93636 -0.047432363 -0.054856583 -0.051987665 -0.035452842 -214.93636 0 686800 -214.93636 -214.93636 0.0012459808 0.0051520377 -0.0044845834 0.0030704882 -214.93636 0 686900 -214.93636 -214.93636 -9.895264e-05 6.1257099e-05 -0.00027269688 -8.5418141e-05 -214.93636 0 687000 -214.93636 -214.93636 -5.5350992e-05 -0.00012585993 1.6711157e-05 -5.6904198e-05 -214.93636 0 687100 -214.93636 -214.93636 -8.4394591e-08 -7.2898885e-08 -7.3774356e-08 -1.0651053e-07 -214.93636 0 687200 -214.93636 -214.93636 -2.7681084e-11 -6.7983397e-10 -2.1013891e-09 2.6981798e-09 -214.93636 0 687300 -214.93636 -214.93636 -8.9202254e-10 -4.5420877e-10 -7.9941366e-10 -1.4224452e-09 -214.93636 0 687305 -214.93636 -214.93636 7.6181072e-10 6.1476201e-10 4.7300288e-11 1.6233699e-09 -214.93636 0 Loop time of 44.6376 on 1 procs for 1071 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.933900711 -214.936359599 -214.936359599 Force two-norm initial, final = 0.597612 8.01077e-12 Force max component initial, final = 0.543026 5.05814e-12 Final line search alpha, max atom move = 1 5.05814e-12 Iterations, force evaluations = 1071 2141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.986 | 40.986 | 40.986 | 0.0 | 91.82 Neigh | 1.2479 | 1.2479 | 1.2479 | 0.0 | 2.80 Comm | 0.70739 | 0.70739 | 0.70739 | 0.0 | 1.58 Output | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.00 Modify | 0.023348 | 0.023348 | 0.023348 | 0.0 | 0.05 Other | | 1.673 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 103 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687305 -215.00595 -215.00595 -30.497253 64.243471 14.957167 -170.6924 -215.00595 0 687400 -215.00833 -215.00833 -0.86227323 -1.1654559 -0.80762637 -0.61373739 -215.00833 0 687500 -215.00837 -215.00837 0.26904058 0.018256687 0.31831422 0.47055083 -215.00837 0 687600 -215.00837 -215.00837 0.56253406 0.64871897 -0.040452837 1.0793361 -215.00837 0 687700 -215.00837 -215.00837 -0.074395812 -0.21670162 -0.046460467 0.039974648 -215.00837 0 687800 -215.00837 -215.00837 0.0077332939 0.01497353 0.0038063382 0.0044200136 -215.00837 0 687900 -215.00837 -215.00837 5.6396046e-06 3.1884495e-05 -0.00010190219 8.6936508e-05 -215.00837 0 688000 -215.00837 -215.00837 5.1530277e-07 -4.0350092e-06 1.2107675e-05 -6.5267578e-06 -215.00837 0 688081 -215.00837 -215.00837 1.9903889e-08 3.8165283e-08 1.4409863e-08 7.1365208e-09 -215.00837 0 Loop time of 32.3563 on 1 procs for 776 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.005949353 -215.008366119 -215.008366119 Force two-norm initial, final = 0.58068 6.14066e-10 Force max component initial, final = 0.531605 1.58956e-10 Final line search alpha, max atom move = 0.5 7.94781e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.238 | 29.238 | 29.238 | 0.0 | 90.36 Neigh | 1.0259 | 1.0259 | 1.0259 | 0.0 | 3.17 Comm | 0.64694 | 0.64694 | 0.64694 | 0.0 | 2.00 Output | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.00 Modify | 0.01831 | 0.01831 | 0.01831 | 0.0 | 0.06 Other | | 1.426 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688081 -215.07345 -215.07345 -28.271382 51.493595 20.628741 -156.93648 -215.07345 0 688100 -215.07513 -215.07513 -5.4798489 11.701085 4.338106 -32.478738 -215.07513 0 688200 -215.0755 -215.0755 -5.6472981 -11.158738 -8.0354491 2.2522925 -215.0755 0 688300 -215.07556 -215.07556 -0.27055861 -0.35465272 -0.26161594 -0.19540717 -215.07556 0 688400 -215.07556 -215.07556 -0.50111156 -0.059117171 -1.0102596 -0.43395791 -215.07556 0 688500 -215.07556 -215.07556 0.031535097 0.035718956 0.02654259 0.032343746 -215.07556 0 688600 -215.07556 -215.07556 0.0045231732 0.002025188 0.0033758378 0.0081684937 -215.07556 0 688700 -215.07556 -215.07556 0.0073981919 0.015273324 0.0056257634 0.0012954882 -215.07556 0 688800 -215.07556 -215.07556 0.019083726 0.021825254 0.017326134 0.01809979 -215.07556 0 688900 -215.07556 -215.07556 -1.289113e-06 -1.3317895e-06 -1.6259909e-06 -9.0955868e-07 -215.07556 0 689000 -215.07556 -215.07556 -1.6017843e-07 -2.8438967e-07 -3.7372247e-07 1.7757685e-07 -215.07556 0 689100 -215.07556 -215.07556 -1.0656117e-08 -8.9537505e-09 -1.6473412e-08 -6.5411893e-09 -215.07556 0 689125 -215.07556 -215.07556 1.3341746e-09 1.8697045e-10 5.4723042e-09 -1.6567509e-09 -215.07556 0 Loop time of 43.943 on 1 procs for 1044 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.07344917 -215.0755569 -215.0755569 Force two-norm initial, final = 0.528537 2.47612e-11 Force max component initial, final = 0.488654 1.70358e-11 Final line search alpha, max atom move = 1 1.70358e-11 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.855 | 39.855 | 39.855 | 0.0 | 90.70 Neigh | 1.7058 | 1.7058 | 1.7058 | 0.0 | 3.88 Comm | 0.78518 | 0.78518 | 0.78518 | 0.0 | 1.79 Output | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.00 Modify | 0.0028327 | 0.0028327 | 0.0028327 | 0.0 | 0.01 Other | | 1.593 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 142 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689125 -215.13208 -215.13208 -24.53459 34.569428 26.619068 -134.79226 -215.13208 0 689200 -215.13362 -215.13362 -0.13424752 -0.58393341 -0.068050383 0.24924123 -215.13362 0 689300 -215.13365 -215.13365 0.51403612 -0.14614335 0.38689327 1.3013584 -215.13365 0 689400 -215.13366 -215.13366 0.098105519 0.27314591 0.40124055 -0.3800699 -215.13366 0 689500 -215.13366 -215.13366 -0.22885895 -0.35240963 -0.35393241 0.019765202 -215.13366 0 689600 -215.13366 -215.13366 0.028742836 -0.10493036 -0.05844866 0.24960753 -215.13366 0 689700 -215.13366 -215.13366 0.038782923 0.012242365 -0.017816916 0.12192332 -215.13366 0 689800 -215.13366 -215.13366 0.013535195 -0.020922178 -0.018135083 0.079662847 -215.13366 0 689900 -215.13366 -215.13366 1.3898096e-05 0.00059279611 -0.00041179614 -0.00013930568 -215.13366 0 690000 -215.13366 -215.13366 1.832034e-05 8.5233135e-05 -1.9501421e-05 -1.0770695e-05 -215.13366 0 690100 -215.13366 -215.13366 -3.5637852e-09 -6.0995453e-09 -1.5381028e-08 1.0789218e-08 -215.13366 0 690200 -215.13366 -215.13366 -9.4960525e-10 -4.5830031e-10 -2.0083902e-09 -3.8212521e-10 -215.13366 0 690248 -215.13366 -215.13366 1.6428744e-10 1.1759354e-09 -9.4431321e-10 2.6124014e-10 -215.13366 0 Loop time of 46.6763 on 1 procs for 1123 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.132076014 -215.133660041 -215.133660041 Force two-norm initial, final = 0.450065 5.10876e-12 Force max component initial, final = 0.419619 3.65952e-12 Final line search alpha, max atom move = 1 3.65952e-12 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.818 | 42.818 | 42.818 | 0.0 | 91.73 Neigh | 1.1985 | 1.1985 | 1.1985 | 0.0 | 2.57 Comm | 0.81867 | 0.81867 | 0.81867 | 0.0 | 1.75 Output | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.00 Modify | 0.023444 | 0.023444 | 0.023444 | 0.0 | 0.05 Other | | 1.817 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 105 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690248 -215.1778 -215.1778 -18.849849 13.428985 33.830713 -103.80924 -215.1778 0 690300 -215.17868 -215.17868 -10.187654 -15.097437 -8.9594523 -6.5060718 -215.17868 0 690400 -215.17875 -215.17875 -0.39685259 -0.41699964 -0.20857108 -0.56498705 -215.17875 0 690500 -215.17876 -215.17876 -0.024072126 0.25003526 0.11442482 -0.43667646 -215.17876 0 690600 -215.17876 -215.17876 0.0013465335 0.0018178088 0.0040156646 -0.0017938728 -215.17876 0 690700 -215.17876 -215.17876 -0.00029642414 0.00076632868 0.0021312096 -0.0037868107 -215.17876 0 690800 -215.17876 -215.17876 1.0295733e-05 1.2171247e-05 9.3302666e-06 9.3856866e-06 -215.17876 0 690900 -215.17876 -215.17876 -2.4703663e-07 -4.6394077e-07 -4.3935917e-07 1.6219004e-07 -215.17876 0 691000 -215.17876 -215.17876 -2.9156742e-08 -1.7428522e-08 -4.0714149e-08 -2.9327556e-08 -215.17876 0 691100 -215.17876 -215.17876 -7.2357209e-10 -3.7519037e-09 2.0973936e-11 1.5602135e-09 -215.17876 0 691200 -215.17876 -215.17876 -4.4133206e-10 -2.1068591e-10 -1.1374325e-09 2.4122174e-11 -215.17876 0 691226 -215.17876 -215.17876 -3.9352569e-10 -5.1583616e-10 -7.9464242e-10 1.299015e-10 -215.17876 0 Loop time of 40.4808 on 1 procs for 978 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.177797793 -215.178760599 -215.178760599 Force two-norm initial, final = 0.349439 5.76735e-12 Force max component initial, final = 0.323113 2.47283e-12 Final line search alpha, max atom move = 1 2.47283e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.145 | 37.145 | 37.145 | 0.0 | 91.76 Neigh | 0.92975 | 0.92975 | 0.92975 | 0.0 | 2.30 Comm | 0.75007 | 0.75007 | 0.75007 | 0.0 | 1.85 Output | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.00 Modify | 0.002701 | 0.002701 | 0.002701 | 0.0 | 0.01 Other | | 1.652 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691226 -215.20758 -215.20758 -12.328452 -10.422336 40.397193 -66.960214 -215.20758 0 691300 -215.20798 -215.20798 3.2373331 1.1717336 7.4867486 1.053517 -215.20798 0 691400 -215.208 -215.208 0.012376043 -0.035362672 0.057777093 0.014713709 -215.208 0 691500 -215.208 -215.208 -0.029435996 0.032918639 -0.13382727 0.01260064 -215.208 0 691600 -215.208 -215.208 0.00034986279 0.013486994 -0.016921886 0.0044844799 -215.208 0 691700 -215.208 -215.208 3.7194758e-06 9.0922499e-06 4.5693764e-06 -2.503199e-06 -215.208 0 691800 -215.208 -215.208 3.7350721e-08 -8.5225776e-08 9.6476818e-08 1.0080112e-07 -215.208 0 691900 -215.208 -215.208 -6.864265e-10 -1.1041084e-07 2.4520781e-07 -1.3685625e-07 -215.208 0 692000 -215.208 -215.208 -1.757885e-09 -2.698747e-09 -6.8940246e-10 -1.8855057e-09 -215.208 0 692042 -215.208 -215.208 -1.988972e-09 -5.1654892e-10 -1.9006993e-09 -3.5496678e-09 -215.208 0 Loop time of 33.6275 on 1 procs for 816 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.207581695 -215.207999012 -215.207999012 Force two-norm initial, final = 0.249746 1.42194e-11 Force max component initial, final = 0.208392 1.10485e-11 Final line search alpha, max atom move = 1 1.10485e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.168 | 31.168 | 31.168 | 0.0 | 92.69 Neigh | 0.68108 | 0.68108 | 0.68108 | 0.0 | 2.03 Comm | 0.5405 | 0.5405 | 0.5405 | 0.0 | 1.61 Output | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.00 Modify | 0.0021665 | 0.0021665 | 0.0021665 | 0.0 | 0.01 Other | | 1.235 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692042 -215.22003 -215.22003 -5.2887732 -34.673369 46.332856 -27.525806 -215.22003 0 692100 -215.22013 -215.22013 -0.28141725 0.35498792 -0.13385185 -1.0653878 -215.22013 0 692200 -215.22013 -215.22013 -0.094218604 -0.022531693 0.19567116 -0.45579527 -215.22013 0 692300 -215.22013 -215.22013 -0.12745515 -0.1140382 -0.5255295 0.25720226 -215.22013 0 692400 -215.22013 -215.22013 -0.068490567 -0.049561302 -0.090669275 -0.065241124 -215.22013 0 692500 -215.22013 -215.22013 -0.00076432368 -0.00094324702 -0.0044135049 0.0030637809 -215.22013 0 692600 -215.22013 -215.22013 -0.0098925198 -0.0076002481 -0.0097505689 -0.012326742 -215.22013 0 692700 -215.22013 -215.22013 -0.0067769867 -0.0086696556 -0.0040070171 -0.0076542873 -215.22013 0 692800 -215.22013 -215.22013 -0.00044311558 -0.0022661676 -0.0016730071 0.002609828 -215.22013 0 692900 -215.22013 -215.22013 -2.0064439e-07 -4.313108e-07 -4.085274e-07 2.3790504e-07 -215.22013 0 693000 -215.22013 -215.22013 1.2144071e-08 8.3373304e-09 1.4376624e-08 1.3718258e-08 -215.22013 0 693100 -215.22013 -215.22013 3.0014345e-09 -6.6269567e-09 -2.3023682e-09 1.7933628e-08 -215.22013 0 693200 -215.22013 -215.22013 -1.8847965e-10 -1.4527248e-09 -6.5414579e-10 1.5414316e-09 -215.22013 0 693300 -215.22013 -215.22013 -1.558875e-10 -1.4037227e-09 3.5455914e-10 5.8150103e-10 -215.22013 0 693371 -215.22013 -215.22013 6.5601992e-10 6.2842031e-10 4.9974411e-10 8.3989535e-10 -215.22013 0 Loop time of 54.0692 on 1 procs for 1329 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.220031327 -215.220131597 -215.220131597 Force two-norm initial, final = 0.20043 3.67704e-12 Force max component initial, final = 0.144184 2.61381e-12 Final line search alpha, max atom move = 1 2.61381e-12 Iterations, force evaluations = 1329 2658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.535 | 50.535 | 50.535 | 0.0 | 93.46 Neigh | 0.29278 | 0.29278 | 0.29278 | 0.0 | 0.54 Comm | 0.85874 | 0.85874 | 0.85874 | 0.0 | 1.59 Output | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.00 Modify | 0.024015 | 0.024015 | 0.024015 | 0.0 | 0.04 Other | | 2.358 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 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 : 693371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693371 -215.21575 -215.21575 1.6145045 -56.492699 50.953458 10.382755 -215.21575 0 693400 -215.21581 -215.21581 -0.76988015 -1.5689487 -0.19695431 -0.54373746 -215.21581 0 693500 -215.21581 -215.21581 0.019312658 0.12880568 0.25238398 -0.32325169 -215.21581 0 693600 -215.21581 -215.21581 0.038045871 -0.041174528 0.13129895 0.024013189 -215.21581 0 693700 -215.21581 -215.21581 0.064196829 0.090316963 0.059567752 0.04270577 -215.21581 0 693800 -215.21581 -215.21581 -0.00058069151 2.2991021e-07 -0.0019708048 0.00022850035 -215.21581 0 693900 -215.21581 -215.21581 3.5480548e-05 0.00014483525 -5.2213718e-05 1.3820111e-05 -215.21581 0 694000 -215.21581 -215.21581 -4.5506183e-08 -7.4825849e-08 -8.7857188e-08 2.6164489e-08 -215.21581 0 694100 -215.21581 -215.21581 7.067767e-09 2.598277e-08 -1.1063411e-08 6.2839425e-09 -215.21581 0 694200 -215.21581 -215.21581 6.2603412e-10 1.4748451e-09 5.0051079e-10 -9.7253553e-11 -215.21581 0 694300 -215.21581 -215.21581 -2.6376624e-10 7.6516054e-11 -6.8461222e-10 -1.8320257e-10 -215.21581 0 694356 -215.21581 -215.21581 -7.8956884e-10 -1.4332344e-09 -1.426445e-11 -9.2120767e-10 -215.21581 0 Loop time of 39.8508 on 1 procs for 985 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.215748724 -215.215808855 -215.215808855 Force two-norm initial, final = 0.239141 5.54337e-12 Force max component initial, final = 0.175795 4.46115e-12 Final line search alpha, max atom move = 1 4.46115e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.588 | 37.588 | 37.588 | 0.0 | 94.32 Neigh | 0.122 | 0.122 | 0.122 | 0.0 | 0.31 Comm | 0.54981 | 0.54981 | 0.54981 | 0.0 | 1.38 Output | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.00 Modify | 0.0025873 | 0.0025873 | 0.0025873 | 0.0 | 0.01 Other | | 1.588 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 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 : 694356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694356 -215.19718 -215.19718 7.987892 -73.170977 53.751527 43.383126 -215.19718 0 694400 -215.1974 -215.1974 -0.89539139 -2.5946789 3.3796165 -3.4711118 -215.1974 0 694500 -215.19741 -215.19741 0.11608133 0.83277165 -0.78091826 0.29639059 -215.19741 0 694600 -215.19741 -215.19741 -0.03311095 -0.28353311 0.45679082 -0.27259056 -215.19741 0 694700 -215.19741 -215.19741 -0.11361462 0.1461342 -0.62853719 0.14155912 -215.19741 0 694800 -215.19741 -215.19741 0.009803542 0.013295016 0.0092118535 0.0069037559 -215.19741 0 694900 -215.19741 -215.19741 -0.00085981943 -0.0021756301 -0.0021290147 0.0017251865 -215.19741 0 695000 -215.19741 -215.19741 0.00027811893 0.0016975458 -0.00077583278 -8.735622e-05 -215.19741 0 695100 -215.19741 -215.19741 -1.7056558e-06 -1.8415141e-06 -1.5829597e-06 -1.6924937e-06 -215.19741 0 695113 -215.19741 -215.19741 1.1635986e-07 1.7102055e-07 5.0568383e-08 1.2749063e-07 -215.19741 0 Loop time of 30.881 on 1 procs for 757 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 = -215.197177764 -215.197409333 -215.197409333 Force two-norm initial, final = 0.314569 5.5068e-08 Force max component initial, final = 0.227697 1.54992e-08 Final line search alpha, max atom move = 0.5 7.74961e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.874 | 28.874 | 28.874 | 0.0 | 93.50 Neigh | 0.34524 | 0.34524 | 0.34524 | 0.0 | 1.12 Comm | 0.52321 | 0.52321 | 0.52321 | 0.0 | 1.69 Output | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.00 Modify | 0.0020187 | 0.0020187 | 0.0020187 | 0.0 | 0.01 Other | | 1.136 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74822 ave 74822 max 74822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74822 Ave neighs/atom = 645.017 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695113 -215.16805 -215.16805 12.138682 -84.876862 53.255174 68.037735 -215.16805 0 695200 -215.1685 -215.1685 0.037593752 -1.5439951 1.5682506 0.088525812 -215.1685 0 695300 -215.16852 -215.16852 1.089109 1.1107094 2.0013699 0.15524778 -215.16852 0 695400 -215.16852 -215.16852 -0.67279902 -0.58266352 -1.2240393 -0.2116943 -215.16852 0 695500 -215.16852 -215.16852 0.35289675 0.72479525 0.26733263 0.066562371 -215.16852 0 695600 -215.16852 -215.16852 -0.020525346 0.0031938317 0.050908678 -0.11567855 -215.16852 0 695700 -215.16852 -215.16852 5.0234436e-05 -0.00098559832 0.0012151775 -7.8875902e-05 -215.16852 0 695800 -215.16852 -215.16852 0.00062898161 -0.00071091911 0.00053208329 0.0020657807 -215.16852 0 695880 -215.16852 -215.16852 1.2965463e-08 -1.9237341e-08 5.86211e-09 5.2271619e-08 -215.16852 0 Loop time of 32.0308 on 1 procs for 767 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 = -215.168046555 -215.168521823 -215.168521823 Force two-norm initial, final = 0.379775 1.16808e-08 Force max component initial, final = 0.264137 2.03191e-09 Final line search alpha, max atom move = 0.5 1.01595e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.233 | 29.233 | 29.233 | 0.0 | 91.27 Neigh | 0.9218 | 0.9218 | 0.9218 | 0.0 | 2.88 Comm | 0.50493 | 0.50493 | 0.50493 | 0.0 | 1.58 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.00 Modify | 0.0020683 | 0.0020683 | 0.0020683 | 0.0 | 0.01 Other | | 1.368 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 Neighbor list builds = 79 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 : 695880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695880 -215.13259 -215.13259 15.700106 -89.180792 51.381432 84.899678 -215.13259 0 695900 -215.13316 -215.13316 -4.1078712 3.8432778 -19.614675 3.447783 -215.13316 0 696000 -215.13325 -215.13325 -0.47061961 -0.43825275 -0.059222051 -0.91438403 -215.13325 0 696100 -215.13326 -215.13326 -0.2950833 -0.32252097 -0.48109967 -0.08162925 -215.13326 0 696200 -215.13326 -215.13326 0.26571851 0.26218492 0.11249369 0.42247693 -215.13326 0 696300 -215.13326 -215.13326 -0.024193896 -0.058543846 -0.00014990901 -0.013887933 -215.13326 0 696400 -215.13326 -215.13326 -0.0076341166 -0.0063889158 -0.013940113 -0.0025733215 -215.13326 0 696500 -215.13326 -215.13326 -0.011788108 -0.0050381158 -0.015485188 -0.014841019 -215.13326 0 696600 -215.13326 -215.13326 0.00042683884 0.008088193 -0.0079490744 0.0011413979 -215.13326 0 696700 -215.13326 -215.13326 8.3517241e-05 0.0003762144 0.00010171429 -0.00022737697 -215.13326 0 696800 -215.13326 -215.13326 6.3305301e-05 7.5763869e-05 5.1979107e-05 6.2172926e-05 -215.13326 0 696900 -215.13326 -215.13326 6.3723717e-07 -1.8761813e-07 -3.5785605e-06 5.6778902e-06 -215.13326 0 697000 -215.13326 -215.13326 -8.3313914e-08 -6.1978367e-08 -1.3638548e-07 -5.1577895e-08 -215.13326 0 697095 -215.13326 -215.13326 -1.6868976e-08 -1.420552e-08 -2.3325042e-08 -1.3076367e-08 -215.13326 0 Loop time of 49.6247 on 1 procs for 1215 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.132588515 -215.133260231 -215.133260231 Force two-norm initial, final = 0.419097 9.75915e-11 Force max component initial, final = 0.277553 7.25834e-11 Final line search alpha, max atom move = 1 7.25834e-11 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.405 | 46.405 | 46.405 | 0.0 | 93.51 Neigh | 0.57357 | 0.57357 | 0.57357 | 0.0 | 1.16 Comm | 0.90307 | 0.90307 | 0.90307 | 0.0 | 1.82 Output | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.00 Modify | 0.023687 | 0.023687 | 0.023687 | 0.0 | 0.05 Other | | 1.719 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 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 : 697095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697095 -215.09498 -215.09498 16.294224 -87.235967 46.85239 89.266251 -215.09498 0 697100 -215.09546 -215.09546 -7.3289663 2.2629307 -16.252922 -7.9969075 -215.09546 0 697200 -215.09569 -215.09569 0.21324034 0.85419665 0.061742007 -0.27621763 -215.09569 0 697300 -215.0957 -215.0957 0.48416356 0.39961027 0.30425184 0.74862857 -215.0957 0 697400 -215.09571 -215.09571 -0.18889765 -0.17834467 -0.63960618 0.25125791 -215.09571 0 697500 -215.09571 -215.09571 -0.03990872 -0.15253747 -0.020421634 0.053232942 -215.09571 0 697600 -215.09571 -215.09571 0.020584228 0.080571039 0.030979922 -0.049798277 -215.09571 0 697700 -215.09571 -215.09571 -0.052900576 -0.10073373 -0.034974103 -0.022993891 -215.09571 0 697800 -215.09571 -215.09571 -0.0016118147 0.00070594169 -0.0044251028 -0.001116283 -215.09571 0 697900 -215.09571 -215.09571 -5.3245198e-05 -0.0001684157 -0.00018740983 0.00019608993 -215.09571 0 698000 -215.09571 -215.09571 3.8964151e-06 8.9500995e-06 -2.9754873e-06 5.7146332e-06 -215.09571 0 698100 -215.09571 -215.09571 -3.3794936e-07 1.4075338e-08 -6.6242271e-07 -3.655007e-07 -215.09571 0 698146 -215.09571 -215.09571 7.3335007e-09 -7.16486e-10 1.2068908e-08 1.064808e-08 -215.09571 0 Loop time of 43.2279 on 1 procs for 1051 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.094975979 -215.095707726 -215.095707726 Force two-norm initial, final = 0.419329 5.02122e-11 Force max component initial, final = 0.277847 3.75613e-11 Final line search alpha, max atom move = 1 3.75613e-11 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.68 | 39.68 | 39.68 | 0.0 | 91.79 Neigh | 0.88636 | 0.88636 | 0.88636 | 0.0 | 2.05 Comm | 0.67217 | 0.67217 | 0.67217 | 0.0 | 1.55 Output | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.00 Modify | 0.019083 | 0.019083 | 0.019083 | 0.0 | 0.04 Other | | 1.97 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74502 ave 74502 max 74502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74502 Ave neighs/atom = 642.259 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698146 -215.05886 -215.05886 16.144579 -80.113838 40.947484 87.600092 -215.05886 0 698200 -215.05949 -215.05949 0.68500294 1.0721362 2.5914295 -1.6085569 -215.05949 0 698300 -215.05953 -215.05953 0.47361509 1.0638901 0.22229466 0.13466054 -215.05953 0 698400 -215.05953 -215.05953 -0.13279153 -0.12424079 -0.11537973 -0.15875405 -215.05953 0 698500 -215.05953 -215.05953 -0.00023422837 0.010346406 0.009840224 -0.020889316 -215.05953 0 698600 -215.05953 -215.05953 3.1024777e-05 -0.00012929883 -0.00012449289 0.00034686605 -215.05953 0 698626 -215.05953 -215.05953 1.9584927e-06 -3.2579486e-05 -3.2272625e-05 7.0727589e-05 -215.05953 0 Loop time of 20.2283 on 1 procs for 480 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.058861411 -215.059531236 -215.059531236 Force two-norm initial, final = 0.395206 2.78201e-07 Force max component initial, final = 0.27269 2.2014e-07 Final line search alpha, max atom move = 1 2.2014e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.092 | 18.092 | 18.092 | 0.0 | 89.44 Neigh | 0.8295 | 0.8295 | 0.8295 | 0.0 | 4.10 Comm | 0.45844 | 0.45844 | 0.45844 | 0.0 | 2.27 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0013671 | 0.0013671 | 0.0013671 | 0.0 | 0.01 Other | | 0.8471 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74290 ave 74290 max 74290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74290 Ave neighs/atom = 640.431 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698626 -215.02723 -215.02723 14.214965 -67.360058 33.029758 76.975194 -215.02723 0 698700 -215.02773 -215.02773 -1.3173639 -1.6396119 -1.9131677 -0.39931204 -215.02773 0 698800 -215.02773 -215.02773 -0.18201295 -0.24233489 -0.32096111 0.017257157 -215.02773 0 698900 -215.02773 -215.02773 -0.26085031 -0.53477021 -0.26749272 0.019712003 -215.02773 0 699000 -215.02774 -215.02774 -0.080882549 -0.042588988 -0.38585981 0.18580115 -215.02774 0 699100 -215.02774 -215.02774 0.037569838 0.26113205 -0.075642102 -0.072780436 -215.02774 0 699200 -215.02774 -215.02774 0.0019721053 -0.037531581 -0.015780863 0.05922876 -215.02774 0 699300 -215.02774 -215.02774 -0.023417183 -0.036975533 -0.03517626 0.0019002446 -215.02774 0 699400 -215.02774 -215.02774 7.0571532e-06 -0.00046283446 0.00033876282 0.0001452431 -215.02774 0 699500 -215.02774 -215.02774 -9.5149835e-07 3.62076e-06 -9.0401135e-06 2.5648585e-06 -215.02774 0 699600 -215.02774 -215.02774 -8.7900876e-10 -4.0045699e-09 2.5194659e-09 -1.1519222e-09 -215.02774 0 699700 -215.02774 -215.02774 -1.3125889e-09 1.8772599e-09 -6.034666e-09 2.1963924e-10 -215.02774 0 699740 -215.02774 -215.02774 -7.2969106e-10 -1.9199382e-09 1.1639863e-10 -3.855336e-10 -215.02774 0 Loop time of 45.2718 on 1 procs for 1114 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.027227967 -215.027737339 -215.027737339 Force two-norm initial, final = 0.338515 7.97782e-12 Force max component initial, final = 0.239642 5.9793e-12 Final line search alpha, max atom move = 1 5.9793e-12 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.242 | 42.242 | 42.242 | 0.0 | 93.31 Neigh | 0.40271 | 0.40271 | 0.40271 | 0.0 | 0.89 Comm | 0.75031 | 0.75031 | 0.75031 | 0.0 | 1.66 Output | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.00 Modify | 0.023412 | 0.023412 | 0.023412 | 0.0 | 0.05 Other | | 1.853 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74374 ave 74374 max 74374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74374 Ave neighs/atom = 641.155 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 : 699740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699740 -215.00235 -215.00235 10.596554 -52.9236 24.629044 60.084219 -215.00235 0 699800 -215.00265 -215.00265 -0.79904706 -1.183562 -1.9454597 0.73188054 -215.00265 0 699900 -215.00266 -215.00266 -0.074881104 -0.47909896 0.34962052 -0.095164874 -215.00266 0 700000 -215.00266 -215.00266 0.011573681 -0.038732223 0.0099516724 0.063501595 -215.00266 0 700100 -215.00266 -215.00266 0.0062057204 0.007577465 0.0076853969 0.0033542992 -215.00266 0 700200 -215.00266 -215.00266 6.1061466e-06 1.874967e-05 1.5308231e-05 -1.5739462e-05 -215.00266 0 700258 -215.00266 -215.00266 3.2167859e-06 -2.7389218e-05 -2.7321628e-05 6.4361203e-05 -215.00266 0 Loop time of 21.2465 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 = -215.002347104 -215.002660128 -215.002660128 Force two-norm initial, final = 0.263916 2.3609e-07 Force max component initial, final = 0.187074 2.00374e-07 Final line search alpha, max atom move = 1 2.00374e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.627 | 19.627 | 19.627 | 0.0 | 92.38 Neigh | 0.3904 | 0.3904 | 0.3904 | 0.0 | 1.84 Comm | 0.43631 | 0.43631 | 0.43631 | 0.0 | 2.05 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.0014524 | 0.0014524 | 0.0014524 | 0.0 | 0.01 Other | | 0.7913 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74366 ave 74366 max 74366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74366 Ave neighs/atom = 641.086 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 : 700258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700258 -214.98581 -214.98581 7.3204663 -34.383825 15.809369 40.535855 -214.98581 0 700300 -214.98594 -214.98594 -1.819684 2.2967264 -6.9860187 -0.76975979 -214.98594 0 700400 -214.98595 -214.98595 -0.06996282 -0.17649047 -0.017954127 -0.015443861 -214.98595 0 700500 -214.98595 -214.98595 -0.079115762 -0.043777209 0.092923951 -0.28649403 -214.98595 0 700600 -214.98595 -214.98595 -0.018352435 -0.036253811 0.00062319351 -0.019426689 -214.98595 0 700700 -214.98595 -214.98595 0.0068755001 0.012980108 0.0074992134 0.00014717893 -214.98595 0 700800 -214.98595 -214.98595 5.3961526e-05 3.7439626e-05 8.9454605e-05 3.4990347e-05 -214.98595 0 700900 -214.98595 -214.98595 3.3757525e-05 2.887446e-05 4.8129019e-05 2.4269096e-05 -214.98595 0 701000 -214.98595 -214.98595 -8.1169316e-08 1.7773529e-06 -1.9246453e-06 -9.6215517e-08 -214.98595 0 701100 -214.98595 -214.98595 -2.9934415e-09 -3.4510313e-09 -3.245372e-09 -2.2839211e-09 -214.98595 0 701171 -214.98595 -214.98595 -1.4266135e-10 5.2764845e-10 -2.1754364e-10 -7.3808885e-10 -214.98595 0 Loop time of 38.8174 on 1 procs for 913 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 = -214.985805952 -214.985947257 -214.985947257 Force two-norm initial, final = 0.174772 4.13097e-12 Force max component initial, final = 0.126219 2.29811e-12 Final line search alpha, max atom move = 1 2.29811e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.414 | 36.414 | 36.414 | 0.0 | 93.81 Neigh | 0.39792 | 0.39792 | 0.39792 | 0.0 | 1.03 Comm | 0.7123 | 0.7123 | 0.7123 | 0.0 | 1.83 Output | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.00 Modify | 0.022916 | 0.022916 | 0.022916 | 0.0 | 0.06 Other | | 1.27 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74346 ave 74346 max 74346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74346 Ave neighs/atom = 640.914 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 : 701171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701171 -214.97859 -214.97859 2.7348231 -15.421313 6.5427974 17.082985 -214.97859 0 701200 -214.97862 -214.97862 1.1052341 0.85917856 1.5777354 0.87878831 -214.97862 0 701300 -214.97862 -214.97862 0.34168714 0.50709755 0.26040472 0.25755914 -214.97862 0 701400 -214.97862 -214.97862 0.26610418 0.43125398 0.0307959 0.33626267 -214.97862 0 701500 -214.97862 -214.97862 0.22514417 0.13598157 0.34621512 0.19323583 -214.97862 0 701600 -214.97862 -214.97862 -0.0046871742 -0.0079900863 -0.01067411 0.0046026733 -214.97862 0 701700 -214.97862 -214.97862 -0.0015459951 -0.00083451651 -0.0013145276 -0.0024889414 -214.97862 0 701800 -214.97862 -214.97862 -3.4793882e-05 0.00040405101 -0.00010655258 -0.00040188008 -214.97862 0 701900 -214.97862 -214.97862 -4.1945037e-09 -1.0153198e-08 -3.1444701e-08 2.9014388e-08 -214.97862 0 702000 -214.97862 -214.97862 -2.9940043e-08 -4.7429102e-08 5.6700991e-09 -4.8061125e-08 -214.97862 0 702100 -214.97862 -214.97862 6.7283556e-10 3.540742e-10 6.8937236e-10 9.7506012e-10 -214.97862 0 702112 -214.97862 -214.97862 -4.0556653e-10 -6.5300217e-11 1.4587661e-10 -1.297276e-09 -214.97862 0 Loop time of 40.3881 on 1 procs for 941 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 = -214.978592574 -214.978622036 -214.978622036 Force two-norm initial, final = 0.0755315 5.00182e-12 Force max component initial, final = 0.0531951 4.03952e-12 Final line search alpha, max atom move = 1 4.03952e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.021 | 38.021 | 38.021 | 0.0 | 94.14 Neigh | 0.1884 | 0.1884 | 0.1884 | 0.0 | 0.47 Comm | 0.64942 | 0.64942 | 0.64942 | 0.0 | 1.61 Output | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.00 Modify | 0.045536 | 0.045536 | 0.045536 | 0.0 | 0.11 Other | | 1.483 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74390 ave 74390 max 74390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74390 Ave neighs/atom = 641.293 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 : 702112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702112 -214.9811 -214.9811 -1.2043321 4.8618997 -2.4812543 -5.9936417 -214.9811 0 702200 -214.9811 -214.9811 0.21494604 0.67864492 0.2651636 -0.29897041 -214.9811 0 702300 -214.9811 -214.9811 0.03741992 -0.070905593 -0.082876371 0.26604172 -214.9811 0 702400 -214.9811 -214.9811 0.00031590269 0.0039034164 -0.0030546116 9.8903293e-05 -214.9811 0 702500 -214.9811 -214.9811 -1.955396e-06 2.9519655e-06 2.0180958e-06 -1.0836249e-05 -214.9811 0 702600 -214.9811 -214.9811 -5.3968217e-08 -1.7180545e-07 2.8612779e-07 -2.7622699e-07 -214.9811 0 702700 -214.9811 -214.9811 -6.9724222e-08 -6.8238752e-08 -4.3930733e-08 -9.700318e-08 -214.9811 0 702800 -214.9811 -214.9811 -1.5738156e-07 -7.6439068e-08 -4.3673813e-07 4.1032507e-08 -214.9811 0 702900 -214.9811 -214.9811 2.9083552e-11 6.6418809e-10 -1.2642991e-09 6.8736165e-10 -214.9811 0 702968 -214.9811 -214.9811 6.6240159e-11 -2.4680111e-09 -4.3524451e-09 7.0191766e-09 -214.9811 0 Loop time of 36.6565 on 1 procs for 856 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 = -214.981097318 -214.981103902 -214.981103902 Force two-norm initial, final = 0.025916 2.71999e-11 Force max component initial, final = 0.0186641 2.18578e-11 Final line search alpha, max atom move = 1 2.18578e-11 Iterations, force evaluations = 856 1711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.071 | 34.071 | 34.071 | 0.0 | 92.95 Neigh | 0.073375 | 0.073375 | 0.073375 | 0.0 | 0.20 Comm | 0.66941 | 0.66941 | 0.66941 | 0.0 | 1.83 Output | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.00 Modify | 0.0026262 | 0.0026262 | 0.0026262 | 0.0 | 0.01 Other | | 1.839 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74382 ave 74382 max 74382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74382 Ave neighs/atom = 641.224 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 : 702968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702968 -214.99317 -214.99317 -5.1837081 24.591754 -11.193596 -28.949282 -214.99317 0 703000 -214.99324 -214.99324 0.15576283 -0.47947909 0.19114174 0.75562583 -214.99324 0 703100 -214.99325 -214.99325 -0.626061 -0.54340482 -1.0824075 -0.25237067 -214.99325 0 703200 -214.99325 -214.99325 0.20594918 0.10541816 0.21351033 0.29891904 -214.99325 0 703300 -214.99325 -214.99325 -0.34277623 -0.33358172 -0.1165805 -0.57816647 -214.99325 0 703400 -214.99325 -214.99325 0.017357439 0.037936107 0.023071728 -0.0089355173 -214.99325 0 703500 -214.99325 -214.99325 0.029688593 -0.0011549138 0.061368892 0.0288518 -214.99325 0 703600 -214.99325 -214.99325 0.020489624 0.027312312 0.011706887 0.022449675 -214.99325 0 703700 -214.99325 -214.99325 0.0064399614 0.0039262852 0.0070859108 0.0083076881 -214.99325 0 703800 -214.99325 -214.99325 8.5652383e-08 -8.6966853e-07 -3.4935129e-06 4.6201385e-06 -214.99325 0 703900 -214.99325 -214.99325 4.1317744e-08 1.2649357e-07 2.9689543e-07 -2.9943577e-07 -214.99325 0 704000 -214.99325 -214.99325 1.4859154e-09 3.2141129e-09 -2.7795349e-11 1.2714288e-09 -214.99325 0 704059 -214.99325 -214.99325 8.7887018e-10 -2.4047411e-09 2.9707276e-09 2.070624e-09 -214.99325 0 Loop time of 46.9832 on 1 procs for 1091 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 = -214.993174572 -214.99324909 -214.99324909 Force two-norm initial, final = 0.124847 1.45337e-11 Force max component initial, final = 0.0901469 9.25083e-12 Final line search alpha, max atom move = 1 9.25083e-12 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.336 | 44.336 | 44.336 | 0.0 | 94.37 Neigh | 0.2434 | 0.2434 | 0.2434 | 0.0 | 0.52 Comm | 0.63631 | 0.63631 | 0.63631 | 0.0 | 1.35 Output | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.00 Modify | 0.019413 | 0.019413 | 0.019413 | 0.0 | 0.04 Other | | 1.747 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74406 ave 74406 max 74406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74406 Ave neighs/atom = 641.431 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 : 704059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704059 -215.01412 -215.01412 -9.60281 42.578109 -20.362661 -51.023878 -215.01412 0 704100 -215.01433 -215.01433 -1.0837505 -5.994088 0.88085867 1.8619779 -215.01433 0 704200 -215.01434 -215.01434 -0.10616046 -0.031706857 -0.14323988 -0.14353464 -215.01434 0 704300 -215.01434 -215.01434 -0.09971584 -0.2756168 -0.063204878 0.039674161 -215.01434 0 704400 -215.01434 -215.01434 -0.0033426553 -0.00019393794 -0.0030121553 -0.0068218726 -215.01434 0 704500 -215.01434 -215.01434 0.00067657066 0.00092077166 0.00057869146 0.00053024885 -215.01434 0 704600 -215.01434 -215.01434 -1.0269412e-05 0.00019902711 -7.4813285e-05 -0.00015502206 -215.01434 0 704700 -215.01434 -215.01434 -8.7068489e-06 -9.7745955e-06 3.6013537e-06 -1.9947305e-05 -215.01434 0 704800 -215.01434 -215.01434 -2.3349041e-09 -4.9661578e-09 -4.1474516e-08 3.9435961e-08 -215.01434 0 704827 -215.01434 -215.01434 3.5662248e-08 3.388254e-08 3.7847743e-08 3.5256462e-08 -215.01434 0 Loop time of 33.2195 on 1 procs for 768 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 = -215.014119559 -215.014339671 -215.014339671 Force two-norm initial, final = 0.218969 4.24086e-10 Force max component initial, final = 0.15888 1.17854e-10 Final line search alpha, max atom move = 1 1.17854e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.891 | 30.891 | 30.891 | 0.0 | 92.99 Neigh | 0.45169 | 0.45169 | 0.45169 | 0.0 | 1.36 Comm | 0.52176 | 0.52176 | 0.52176 | 0.0 | 1.57 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.00 Modify | 0.0022414 | 0.0022414 | 0.0022414 | 0.0 | 0.01 Other | | 1.352 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74382 ave 74382 max 74382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74382 Ave neighs/atom = 641.224 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 : 704827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704827 -215.04264 -215.04264 -12.545204 58.918817 -28.31453 -68.239898 -215.04264 0 704900 -215.04304 -215.04304 -0.78765776 1.1009846 -1.1024518 -2.361506 -215.04304 0 705000 -215.04304 -215.04304 0.21680869 0.34963394 0.036545378 0.26424675 -215.04304 0 705100 -215.04305 -215.04305 -0.14400753 0.12943978 -0.23566503 -0.32579734 -215.04305 0 705200 -215.04305 -215.04305 0.0013360606 0.056916073 -0.054323887 0.0014159951 -215.04305 0 705300 -215.04305 -215.04305 -0.0052317638 -0.0050433678 -0.0071822903 -0.0034696333 -215.04305 0 705400 -215.04305 -215.04305 -6.1460294e-05 -5.583452e-05 -5.7331878e-05 -7.1214483e-05 -215.04305 0 705500 -215.04305 -215.04305 -3.1448895e-08 7.5044381e-07 -7.5216239e-07 -9.2628104e-08 -215.04305 0 705512 -215.04305 -215.04305 -3.5163916e-08 8.717816e-10 -8.1443508e-08 -2.4920022e-08 -215.04305 0 Loop time of 29.8855 on 1 procs for 685 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 = -215.042641151 -215.043045309 -215.043045309 Force two-norm initial, final = 0.297631 1.56483e-09 Force max component initial, final = 0.212474 2.85217e-10 Final line search alpha, max atom move = 1 2.85217e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.723 | 27.723 | 27.723 | 0.0 | 92.76 Neigh | 0.57408 | 0.57408 | 0.57408 | 0.0 | 1.92 Comm | 0.48673 | 0.48673 | 0.48673 | 0.0 | 1.63 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.022269 | 0.022269 | 0.022269 | 0.0 | 0.07 Other | | 1.079 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74298 ave 74298 max 74298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74298 Ave neighs/atom = 640.5 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705512 -215.07679 -215.07679 -14.768927 72.203487 -35.830167 -80.680102 -215.07679 0 705600 -215.07737 -215.07737 1.4162215 0.67131257 2.5281457 1.0492063 -215.07737 0 705700 -215.07737 -215.07737 0.0041291908 0.040752085 -0.047689903 0.01932539 -215.07737 0 705800 -215.07737 -215.07737 -0.0044530016 0.00078074318 0.011531787 -0.025671535 -215.07737 0 705900 -215.07737 -215.07737 0.013194713 0.0062495335 0.018526635 0.01480797 -215.07737 0 706000 -215.07737 -215.07737 0.0044611482 -0.0062202543 0.025514118 -0.0059104194 -215.07737 0 706100 -215.07737 -215.07737 -0.0053101928 -0.0036048036 -0.0078688803 -0.0044568946 -215.07737 0 706200 -215.07737 -215.07737 -0.00025419286 -0.0012101591 -0.00069165854 0.0011392391 -215.07737 0 706300 -215.07737 -215.07737 -0.0003847709 -3.8624841e-05 0.00044018936 -0.0015558772 -215.07737 0 706400 -215.07737 -215.07737 -0.00044125401 -0.00080715952 -0.00058361839 6.7015876e-05 -215.07737 0 706500 -215.07737 -215.07737 -0.00061671232 -0.00083576298 -0.00088141727 -0.00013295672 -215.07737 0 706600 -215.07737 -215.07737 0.0001972763 0.00011264816 0.00016675134 0.00031242939 -215.07737 0 706700 -215.07737 -215.07737 4.0171342e-06 -4.5850955e-05 3.2011015e-05 2.5891342e-05 -215.07737 0 706710 -215.07737 -215.07737 -5.8307126e-05 -4.520633e-05 -0.00012120462 -8.5104232e-06 -215.07737 0 Loop time of 51.857 on 1 procs for 1198 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 = -215.076790268 -215.077371419 -215.077371419 Force two-norm initial, final = 0.359056 4.53577e-07 Force max component initial, final = 0.251186 3.77377e-07 Final line search alpha, max atom move = 1 3.77377e-07 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.63 | 48.63 | 48.63 | 0.0 | 93.78 Neigh | 0.56102 | 0.56102 | 0.56102 | 0.0 | 1.08 Comm | 0.85681 | 0.85681 | 0.85681 | 0.0 | 1.65 Output | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.00 Modify | 0.024063 | 0.024063 | 0.024063 | 0.0 | 0.05 Other | | 1.785 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74310 ave 74310 max 74310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74310 Ave neighs/atom = 640.603 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706710 -215.11396 -215.11396 -15.804192 81.932014 -42.378952 -86.965639 -215.11396 0 706800 -215.11465 -215.11465 -1.0454241 -0.56162385 -3.1831096 0.60846128 -215.11465 0 706900 -215.11466 -215.11466 0.64940806 0.85460296 0.89335357 0.20026764 -215.11466 0 707000 -215.11466 -215.11466 0.31400301 0.86033333 0.19120469 -0.10952898 -215.11466 0 707100 -215.11466 -215.11466 -0.19798543 -0.027989915 -0.48191651 -0.084049881 -215.11466 0 707200 -215.11466 -215.11466 0.003508101 0.0050098526 0.0049131905 0.00060126003 -215.11466 0 707300 -215.11466 -215.11466 -7.2438795e-05 -0.00057227811 0.0016068665 -0.0012519048 -215.11466 0 707400 -215.11466 -215.11466 -1.0818957e-06 -1.3144172e-06 -7.3077334e-07 -1.2004966e-06 -215.11466 0 707416 -215.11466 -215.11466 -1.7745651e-08 -1.1262801e-07 1.1392928e-07 -5.4538222e-08 -215.11466 0 Loop time of 31.6419 on 1 procs for 706 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 = -215.113964224 -215.114658678 -215.114658678 Force two-norm initial, final = 0.398864 2.62302e-09 Force max component initial, final = 0.270728 5.64926e-10 Final line search alpha, max atom move = 0.5 2.82463e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.549 | 28.549 | 28.549 | 0.0 | 90.22 Neigh | 1.2756 | 1.2756 | 1.2756 | 0.0 | 4.03 Comm | 0.45973 | 0.45973 | 0.45973 | 0.0 | 1.45 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.0027139 | 0.0027139 | 0.0027139 | 0.0 | 0.01 Other | | 1.355 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74578 ave 74578 max 74578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74578 Ave neighs/atom = 642.914 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707416 -215.15084 -215.15084 -15.779761 85.851807 -47.725766 -85.465322 -215.15084 0 707500 -215.15151 -215.15151 -3.2985134 -3.9514411 -5.4359828 -0.5081163 -215.15151 0 707600 -215.15154 -215.15154 -0.57217394 -0.49764541 -0.5704004 -0.648476 -215.15154 0 707700 -215.15154 -215.15154 0.47493451 -0.057065837 0.83210073 0.64976865 -215.15154 0 707800 -215.15154 -215.15154 -0.014031735 0.05824951 -0.1104811 0.01013638 -215.15154 0 707900 -215.15154 -215.15154 0.00089998702 0.00064296609 0.0010136629 0.001043332 -215.15154 0 708000 -215.15154 -215.15154 0.00039733259 0.00047393818 0.00035685501 0.00036120458 -215.15154 0 708100 -215.15154 -215.15154 1.1878266e-05 8.8532927e-06 7.587948e-06 1.9193557e-05 -215.15154 0 708188 -215.15154 -215.15154 3.2581429e-08 3.5013175e-08 3.99256e-08 2.2805512e-08 -215.15154 0 Loop time of 34.9076 on 1 procs for 772 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 = -215.15084318 -215.151539495 -215.151539495 Force two-norm initial, final = 0.409289 5.61077e-10 Force max component initial, final = 0.267232 1.24292e-10 Final line search alpha, max atom move = 0.5 6.2146e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.142 | 31.142 | 31.142 | 0.0 | 89.21 Neigh | 1.7653 | 1.7653 | 1.7653 | 0.0 | 5.06 Comm | 0.58092 | 0.58092 | 0.58092 | 0.0 | 1.66 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.00 Modify | 0.022526 | 0.022526 | 0.022526 | 0.0 | 0.06 Other | | 1.396 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 138 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708188 -215.18354 -215.18354 -14.034809 84.895283 -51.385906 -75.613803 -215.18354 0 708200 -215.18398 -215.18398 0.34687947 -0.54138147 -3.983208 5.5652278 -215.18398 0 708300 -215.1841 -215.1841 -0.25635298 -0.1870542 -0.3806035 -0.20140125 -215.1841 0 708400 -215.18411 -215.18411 -0.018352624 -0.066982577 -0.072939426 0.084864131 -215.18411 0 708500 -215.18411 -215.18411 -0.026434082 -0.01798078 0.018362685 -0.079684149 -215.18411 0 708600 -215.18411 -215.18411 -0.0023153685 -0.0038743636 -0.002715491 -0.00035625086 -215.18411 0 708700 -215.18411 -215.18411 -1.5038801e-05 -4.6049981e-05 -1.1852212e-05 1.2785788e-05 -215.18411 0 708800 -215.18411 -215.18411 -6.0932082e-06 -3.8109087e-06 -5.1225096e-06 -9.3462064e-06 -215.18411 0 708900 -215.18411 -215.18411 1.2369135e-08 2.6478344e-08 -6.9386202e-09 1.7567682e-08 -215.18411 0 709000 -215.18411 -215.18411 -1.2771129e-08 -7.5807177e-09 -2.7892582e-08 -2.8400885e-09 -215.18411 0 709100 -215.18411 -215.18411 -2.3435006e-09 -4.5199489e-09 -1.7503702e-09 -7.6018265e-10 -215.18411 0 709200 -215.18411 -215.18411 -5.8148771e-09 -1.402624e-09 -7.3800968e-09 -8.6619106e-09 -215.18411 0 709300 -215.18411 -215.18411 4.2959427e-10 6.2512943e-10 -9.1218827e-11 7.5487222e-10 -215.18411 0 709399 -215.18411 -215.18411 4.2866417e-11 2.1529749e-10 1.2525095e-10 -2.1194919e-10 -215.18411 0 Loop time of 52.573 on 1 procs for 1211 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 = -215.183535873 -215.184105495 -215.184105495 Force two-norm initial, final = 0.391587 1.25054e-12 Force max component initial, final = 0.264227 6.69777e-13 Final line search alpha, max atom move = 1 6.69777e-13 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.261 | 49.261 | 49.261 | 0.0 | 93.70 Neigh | 0.62772 | 0.62772 | 0.62772 | 0.0 | 1.19 Comm | 0.83757 | 0.83757 | 0.83757 | 0.0 | 1.59 Output | 0.041466 | 0.041466 | 0.041466 | 0.0 | 0.08 Modify | 0.019675 | 0.019675 | 0.019675 | 0.0 | 0.04 Other | | 1.786 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74770 ave 74770 max 74770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74770 Ave neighs/atom = 644.569 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 : 709399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709399 -215.20783 -215.20783 -10.037582 78.251432 -52.684885 -55.679293 -215.20783 0 709400 -215.20791 -215.20791 10.506159 13.11596 -1.8908482 20.293367 -215.20791 0 709500 -215.20817 -215.20817 -1.3907629 -0.53891526 0.38407974 -4.0174531 -215.20817 0 709600 -215.20818 -215.20818 -0.21704086 0.083087593 -0.62187056 -0.11233962 -215.20818 0 709700 -215.20818 -215.20818 -0.24194728 -0.69169657 -0.16151999 0.12737473 -215.20818 0 709800 -215.20818 -215.20818 -0.13897073 -0.11384014 -0.21674914 -0.08632291 -215.20818 0 709900 -215.20818 -215.20818 0.0039297814 0.0050488861 0.0046779884 0.0020624696 -215.20818 0 710000 -215.20818 -215.20818 -0.0024682729 -0.002347251 -0.0025909002 -0.0024666675 -215.20818 0 710100 -215.20818 -215.20818 -0.00046641759 -0.00023527306 -0.00081779805 -0.00034618166 -215.20818 0 710200 -215.20818 -215.20818 -1.0386603e-07 -3.691954e-07 1.2509912e-07 -6.7501804e-08 -215.20818 0 710300 -215.20818 -215.20818 6.3180453e-09 1.0297509e-07 -4.2191915e-09 -7.9801767e-08 -215.20818 0 710400 -215.20818 -215.20818 1.0925763e-09 1.4128247e-09 5.0014421e-10 1.3647601e-09 -215.20818 0 Loop time of 43.4844 on 1 procs for 1001 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 = -215.207832155 -215.208177009 -215.208177009 Force two-norm initial, final = 0.342993 8.71151e-12 Force max component initial, final = 0.243526 4.39501e-12 Final line search alpha, max atom move = 1 4.39501e-12 Iterations, force evaluations = 1001 2001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.157 | 40.157 | 40.157 | 0.0 | 92.35 Neigh | 0.63377 | 0.63377 | 0.63377 | 0.0 | 1.46 Comm | 0.99311 | 0.99311 | 0.99311 | 0.0 | 2.28 Output | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.00 Modify | 0.0028698 | 0.0028698 | 0.0028698 | 0.0 | 0.01 Other | | 1.697 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 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 : 710400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710400 -215.21971 -215.21971 -4.7931442 65.124708 -52.159492 -27.344649 -215.21971 0 710500 -215.21983 -215.21983 -0.16665919 -0.18301944 -0.040436649 -0.27652148 -215.21983 0 710600 -215.21983 -215.21983 0.040850919 0.13990848 0.10418614 -0.12154186 -215.21983 0 710700 -215.21983 -215.21983 -0.065615308 -0.024630091 -0.043230372 -0.12898546 -215.21983 0 710800 -215.21983 -215.21983 0.00021857359 -2.5773824e-05 0.0010924569 -0.00041096227 -215.21983 0 710900 -215.21983 -215.21983 0.00016387277 -4.1859618e-05 0.0002878027 0.00024567522 -215.21983 0 711000 -215.21983 -215.21983 4.1576256e-06 2.0328021e-06 1.0456491e-06 9.3944256e-06 -215.21983 0 711100 -215.21983 -215.21983 8.1318864e-08 6.7286581e-08 1.8672006e-08 1.5799801e-07 -215.21983 0 711200 -215.21983 -215.21983 4.147941e-09 8.0295581e-09 9.7657007e-09 -5.3514359e-09 -215.21983 0 711229 -215.21983 -215.21983 -4.8103534e-09 -2.1534566e-08 1.9129532e-08 -1.2026026e-08 -215.21983 0 Loop time of 35.8781 on 1 procs for 829 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 = -215.219706491 -215.219831777 -215.219831777 Force two-norm initial, final = 0.273928 9.93031e-11 Force max component initial, final = 0.202661 6.69914e-11 Final line search alpha, max atom move = 1 6.69914e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.849 | 33.849 | 33.849 | 0.0 | 94.34 Neigh | 0.28635 | 0.28635 | 0.28635 | 0.0 | 0.80 Comm | 0.38429 | 0.38429 | 0.38429 | 0.0 | 1.07 Output | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.00 Modify | 0.023029 | 0.023029 | 0.023029 | 0.0 | 0.06 Other | | 1.335 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711229 -215.21597 -215.21597 1.769435 46.206277 -49.145704 8.247732 -215.21597 0 711300 -215.21601 -215.21601 0.25903765 -0.18882106 0.45410671 0.5118273 -215.21601 0 711400 -215.21601 -215.21601 -0.01663741 0.14383091 0.1144916 -0.30823474 -215.21601 0 711500 -215.21601 -215.21601 -0.24099252 -0.13196916 -0.59204265 0.0010342472 -215.21601 0 711600 -215.21601 -215.21601 0.027729653 0.01867204 0.01041888 0.054098039 -215.21601 0 711700 -215.21601 -215.21601 0.047140886 0.082877108 0.044704402 0.013841149 -215.21601 0 711800 -215.21601 -215.21601 0.010358463 0.011679663 0.0011067574 0.018288968 -215.21601 0 711900 -215.21601 -215.21601 0.011807438 0.013579225 0.011728979 0.010114111 -215.21601 0 712000 -215.21601 -215.21601 -0.00013357268 0.0011302953 0.00079571768 -0.002326731 -215.21601 0 712100 -215.21601 -215.21601 -2.0564573e-05 -3.1618339e-05 1.0258851e-06 -3.1101265e-05 -215.21601 0 712200 -215.21601 -215.21601 -6.9233871e-06 -7.8228536e-06 -8.0437126e-06 -4.9035951e-06 -215.21601 0 712300 -215.21601 -215.21601 -4.0405476e-09 3.2929285e-09 -1.337954e-08 -2.0350311e-09 -215.21601 0 712365 -215.21601 -215.21601 1.2756902e-09 1.0434584e-08 1.7895322e-08 -2.4502835e-08 -215.21601 0 Loop time of 48.6932 on 1 procs for 1136 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 = -215.215967004 -215.216014603 -215.216014603 Force two-norm initial, final = 0.211679 1.11932e-10 Force max component initial, final = 0.152932 7.62472e-11 Final line search alpha, max atom move = 1 7.62472e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.813 | 45.813 | 45.813 | 0.0 | 94.08 Neigh | 0.09755 | 0.09755 | 0.09755 | 0.0 | 0.20 Comm | 0.77066 | 0.77066 | 0.77066 | 0.0 | 1.58 Output | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.00 Modify | 0.0030797 | 0.0030797 | 0.0030797 | 0.0 | 0.01 Other | | 2.008 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 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 : 712365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712365 -215.19495 -215.19495 9.1670173 23.62452 -44.515244 48.391776 -215.19495 0 712400 -215.19516 -215.19516 -0.37629421 1.1905883 0.21661039 -2.5360813 -215.19516 0 712500 -215.19518 -215.19518 0.15228743 0.18189299 0.30174632 -0.026777007 -215.19518 0 712600 -215.19518 -215.19518 0.24349653 0.22053079 0.33534316 0.17461563 -215.19518 0 712700 -215.19518 -215.19518 0.052814634 0.047251413 0.072263919 0.03892857 -215.19518 0 712800 -215.19518 -215.19518 -0.0059903441 -0.0077111989 -0.0028405435 -0.0074192898 -215.19518 0 712900 -215.19518 -215.19518 -7.5836746e-05 -7.835852e-05 -8.078531e-05 -6.8366409e-05 -215.19518 0 713000 -215.19518 -215.19518 -7.8193222e-06 -2.026215e-05 -2.5344789e-05 2.2148972e-05 -215.19518 0 713100 -215.19518 -215.19518 -8.9638843e-07 -9.479156e-07 -9.6069532e-07 -7.8055437e-07 -215.19518 0 713200 -215.19518 -215.19518 3.0528159e-09 -1.7981859e-08 2.4811943e-08 2.3283629e-09 -215.19518 0 713300 -215.19518 -215.19518 1.752192e-09 3.188679e-09 8.0003343e-10 1.2678636e-09 -215.19518 0 713400 -215.19518 -215.19518 3.6607715e-09 2.1416752e-09 5.9653322e-09 2.8753073e-09 -215.19518 0 713486 -215.19518 -215.19518 4.636494e-10 -2.4617062e-09 4.8737967e-10 3.3652747e-09 -215.19518 0 Loop time of 48.5023 on 1 procs for 1121 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 = -215.194950199 -215.195179964 -215.195179964 Force two-norm initial, final = 0.220013 1.34968e-11 Force max component initial, final = 0.150587 1.04713e-11 Final line search alpha, max atom move = 1 1.04713e-11 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.056 | 45.056 | 45.056 | 0.0 | 92.90 Neigh | 0.59461 | 0.59461 | 0.59461 | 0.0 | 1.23 Comm | 0.80566 | 0.80566 | 0.80566 | 0.0 | 1.66 Output | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.00 Modify | 0.024152 | 0.024152 | 0.024152 | 0.0 | 0.05 Other | | 2.021 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 713486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713486 -215.15695 -215.15695 16.285368 -1.4829167 -38.427505 88.766525 -215.15695 0 713500 -215.15753 -215.15753 -0.54417849 -0.70754589 4.5455166 -5.4705062 -215.15753 0 713600 -215.15764 -215.15764 2.2673757 1.5055221 2.3568065 2.9397986 -215.15764 0 713700 -215.15764 -215.15764 0.072325069 0.02179229 -0.20660324 0.40178616 -215.15764 0 713800 -215.15764 -215.15764 0.098622935 0.0093935687 0.10396228 0.18251296 -215.15764 0 713900 -215.15764 -215.15764 0.0023968943 0.0041596537 -0.002404891 0.0054359203 -215.15764 0 714000 -215.15764 -215.15764 0.00036495605 -0.00072582879 0.00058112742 0.0012395695 -215.15764 0 714100 -215.15764 -215.15764 8.8347444e-05 -1.1375122e-05 0.000126382 0.00015003545 -215.15764 0 714200 -215.15764 -215.15764 -4.0924063e-08 -4.0991669e-07 1.4529909e-06 -1.1658464e-06 -215.15764 0 714300 -215.15764 -215.15764 5.3983474e-09 1.1139552e-08 -3.9813395e-09 9.0368296e-09 -215.15764 0 714398 -215.15764 -215.15764 1.5483587e-09 6.3181702e-09 -6.0553459e-10 -1.0675594e-09 -215.15764 0 Loop time of 39.8225 on 1 procs for 912 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 = -215.156953068 -215.157644791 -215.157644791 Force two-norm initial, final = 0.307049 2.21975e-11 Force max component initial, final = 0.276243 1.96648e-11 Final line search alpha, max atom move = 1 1.96648e-11 Iterations, force evaluations = 912 1823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.082 | 37.082 | 37.082 | 0.0 | 93.12 Neigh | 0.72421 | 0.72421 | 0.72421 | 0.0 | 1.82 Comm | 0.47176 | 0.47176 | 0.47176 | 0.0 | 1.18 Output | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.00 Modify | 0.0028894 | 0.0028894 | 0.0028894 | 0.0 | 0.01 Other | | 1.541 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74934 ave 74934 max 74934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74934 Ave neighs/atom = 645.983 Neighbor list builds = 63 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714398 -215.10421 -215.10421 22.873152 -25.127208 -31.421032 125.16769 -215.10421 0 714400 -215.10431 -215.10431 13.769493 19.512558 20.355605 1.4403171 -215.10431 0 714500 -215.10552 -215.10552 3.2598136 -0.58339653 2.6190082 7.7438291 -215.10552 0 714600 -215.10553 -215.10553 0.05195086 0.068336063 0.12869589 -0.041179371 -215.10553 0 714700 -215.10553 -215.10553 0.093880544 0.036530199 0.1114872 0.13362424 -215.10553 0 714800 -215.10553 -215.10553 0.031886127 -0.10486821 0.19932987 0.0011967293 -215.10553 0 714900 -215.10553 -215.10553 0.0084215288 -0.0022575617 0.013331664 0.014190484 -215.10553 0 715000 -215.10553 -215.10553 8.2128996e-06 -0.00017841257 9.8681503e-05 0.00010436976 -215.10553 0 715100 -215.10553 -215.10553 5.0355818e-05 9.4082734e-05 7.9801835e-06 4.9004536e-05 -215.10553 0 715200 -215.10553 -215.10553 1.3360281e-08 1.6166307e-08 1.3347644e-08 1.0566893e-08 -215.10553 0 715300 -215.10553 -215.10553 6.3786663e-09 1.5597494e-08 1.5531724e-08 -1.1993219e-08 -215.10553 0 715353 -215.10553 -215.10553 7.5550535e-09 5.9159435e-09 2.3895607e-08 -7.1463903e-09 -215.10553 0 Loop time of 40.1792 on 1 procs for 955 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 = -215.104206771 -215.105527757 -215.105527757 Force two-norm initial, final = 0.417816 8.07732e-11 Force max component initial, final = 0.389564 7.43869e-11 Final line search alpha, max atom move = 1 7.43869e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.93 | 36.93 | 36.93 | 0.0 | 91.91 Neigh | 1.0958 | 1.0958 | 1.0958 | 0.0 | 2.73 Comm | 0.82049 | 0.82049 | 0.82049 | 0.0 | 2.04 Output | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.00 Modify | 0.0026042 | 0.0026042 | 0.0026042 | 0.0 | 0.01 Other | | 1.33 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 86 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715353 -215.04034 -215.04034 28.555552 -45.347235 -24.272616 155.28651 -215.04034 0 715400 -215.0422 -215.0422 0.72735591 -0.035926941 5.8187597 -3.600765 -215.0422 0 715500 -215.04229 -215.04229 -0.23175241 0.33838603 -0.286078 -0.74756525 -215.04229 0 715600 -215.0423 -215.0423 0.12755699 0.11595987 0.30967674 -0.042965633 -215.0423 0 715700 -215.0423 -215.0423 0.32339559 0.32880772 0.054967802 0.58641126 -215.0423 0 715800 -215.0423 -215.0423 0.0010754083 0.0016112483 -0.00036044647 0.001975423 -215.0423 0 715900 -215.0423 -215.0423 0.00037605476 0.00035492103 0.00034346784 0.00042977541 -215.0423 0 716000 -215.0423 -215.0423 5.220418e-07 1.1138699e-05 -1.0448694e-05 8.7612041e-07 -215.0423 0 716059 -215.0423 -215.0423 5.7083523e-08 1.4192888e-08 5.3585441e-08 1.0347224e-07 -215.0423 0 Loop time of 29.655 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 = -215.040339947 -215.042297247 -215.042297247 Force two-norm initial, final = 0.519583 1.9091e-08 Force max component initial, final = 0.483375 3.82358e-09 Final line search alpha, max atom move = 0.5 1.91179e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.621 | 26.621 | 26.621 | 0.0 | 89.77 Neigh | 1.1923 | 1.1923 | 1.1923 | 0.0 | 4.02 Comm | 0.54818 | 0.54818 | 0.54818 | 0.0 | 1.85 Output | 0.021608 | 0.021608 | 0.021608 | 0.0 | 0.07 Modify | 0.0019023 | 0.0019023 | 0.0019023 | 0.0 | 0.01 Other | | 1.27 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716059 -214.96975 -214.96975 31.141768 -62.282218 -18.274139 173.98166 -214.96975 0 716100 -214.97198 -214.97198 -2.9841412 -5.0573312 5.0279575 -8.9230499 -214.97198 0 716200 -214.97214 -214.97214 0.072846701 -0.073134152 0.16557135 0.1261029 -214.97214 0 716300 -214.97215 -214.97215 0.025752601 -0.026882026 0.13312915 -0.02898932 -214.97215 0 716400 -214.97215 -214.97215 -0.019945528 -0.074148353 0.053198237 -0.038886467 -214.97215 0 716500 -214.97215 -214.97215 -0.00088913473 -0.0035724155 0.0027502072 -0.0018451959 -214.97215 0 716600 -214.97215 -214.97215 0.014988211 0.026778122 0.020340951 -0.0021544394 -214.97215 0 716700 -214.97215 -214.97215 0.0064935695 0.0072244831 0.0081723678 0.0040838577 -214.97215 0 716800 -214.97215 -214.97215 -0.0038685079 -0.00036949549 -0.0059157522 -0.0053202761 -214.97215 0 716900 -214.97215 -214.97215 -1.4345324e-05 2.1485677e-05 -5.0883049e-05 -1.3638601e-05 -214.97215 0 717000 -214.97215 -214.97215 -7.9777709e-09 -1.3391493e-07 4.7339157e-08 6.2642455e-08 -214.97215 0 717079 -214.97215 -214.97215 1.5167073e-08 1.8853541e-08 -6.6608022e-08 9.3255699e-08 -214.97215 0 Loop time of 41.9258 on 1 procs for 1020 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.969747765 -214.972148585 -214.972148585 Force two-norm initial, final = 0.589562 3.62704e-10 Force max component initial, final = 0.541672 2.90272e-10 Final line search alpha, max atom move = 1 2.90272e-10 Iterations, force evaluations = 1020 2039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.516 | 38.516 | 38.516 | 0.0 | 91.87 Neigh | 0.88537 | 0.88537 | 0.88537 | 0.0 | 2.11 Comm | 0.70198 | 0.70198 | 0.70198 | 0.0 | 1.67 Output | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.00 Modify | 0.0027921 | 0.0027921 | 0.0027921 | 0.0 | 0.01 Other | | 1.82 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717079 -214.89673 -214.89673 33.228598 -72.103415 -12.648119 184.43733 -214.89673 0 717100 -214.89894 -214.89894 2.4423926 -2.5975207 1.7551949 8.1695034 -214.89894 0 717200 -214.8993 -214.8993 -3.9654637 -5.5022348 -7.2742322 0.88007591 -214.8993 0 717300 -214.89933 -214.89933 -0.066529531 0.33592488 -0.36279756 -0.17271591 -214.89933 0 717400 -214.89933 -214.89933 0.0089701319 0.16356454 0.066074702 -0.20272885 -214.89933 0 717500 -214.89933 -214.89933 0.0022100521 0.044372271 -0.034326052 -0.0034160631 -214.89933 0 717600 -214.89933 -214.89933 -0.002408449 0.0071238747 -0.0077139346 -0.0066352872 -214.89933 0 717700 -214.89933 -214.89933 -1.8595776e-05 -3.4994293e-05 -1.1115751e-05 -9.6772854e-06 -214.89933 0 717800 -214.89933 -214.89933 -3.9125283e-05 -3.936858e-05 -3.8793006e-05 -3.9214262e-05 -214.89933 0 717900 -214.89933 -214.89933 1.6686918e-10 -1.5520909e-08 5.4678117e-09 1.0553705e-08 -214.89933 0 718000 -214.89933 -214.89933 -1.5750984e-09 -6.7575939e-10 -1.2355481e-08 8.3059448e-09 -214.89933 0 718019 -214.89933 -214.89933 -5.5646928e-10 -7.844576e-10 -7.1461049e-10 -1.7033974e-10 -214.89933 0 Loop time of 39.0869 on 1 procs for 940 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.89673111 -214.899329945 -214.899329945 Force two-norm initial, final = 0.629601 6.30765e-12 Force max component initial, final = 0.574347 2.44411e-12 Final line search alpha, max atom move = 1 2.44411e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.43 | 35.43 | 35.43 | 0.0 | 90.64 Neigh | 1.4618 | 1.4618 | 1.4618 | 0.0 | 3.74 Comm | 0.83631 | 0.83631 | 0.83631 | 0.0 | 2.14 Output | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.00 Modify | 0.02279 | 0.02279 | 0.02279 | 0.0 | 0.06 Other | | 1.335 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75042 ave 75042 max 75042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75042 Ave neighs/atom = 646.914 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718019 -214.87707 -214.87707 9.5944138 -1.5532285 -24.360262 54.696732 -214.87707 0 718100 -214.87729 -214.87729 2.8690894 1.2725198 1.7142488 5.6204995 -214.87729 0 718200 -214.8773 -214.8773 -0.80873728 -0.33833401 -1.5224977 -0.56538015 -214.8773 0 718300 -214.8773 -214.8773 0.093656688 0.27337381 -0.13492984 0.14252609 -214.8773 0 718400 -214.8773 -214.8773 -0.13879632 -0.25041383 -0.078686055 -0.087289063 -214.8773 0 718500 -214.8773 -214.8773 -0.0025584058 -0.0028008156 -0.0043643577 -0.00051004407 -214.8773 0 718600 -214.8773 -214.8773 -7.4648411e-05 -0.00013208161 -0.00013074063 3.8877003e-05 -214.8773 0 718636 -214.8773 -214.8773 6.1724384e-06 -4.3356329e-06 4.8475899e-05 -2.5622951e-05 -214.8773 0 Loop time of 25.4684 on 1 procs for 617 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.877071885 -214.877303822 -214.877303822 Force two-norm initial, final = 0.189966 2.49464e-07 Force max component initial, final = 0.170368 1.51013e-07 Final line search alpha, max atom move = 1 1.51013e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.356 | 23.356 | 23.356 | 0.0 | 91.71 Neigh | 0.74605 | 0.74605 | 0.74605 | 0.0 | 2.93 Comm | 0.38593 | 0.38593 | 0.38593 | 0.0 | 1.52 Output | 0.020758 | 0.020758 | 0.020758 | 0.0 | 0.08 Modify | 0.0016418 | 0.0016418 | 0.0016418 | 0.0 | 0.01 Other | | 0.9578 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75026 ave 75026 max 75026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75026 Ave neighs/atom = 646.776 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718636 -214.80054 -214.80054 33.960223 -75.809991 -12.524769 190.21543 -214.80054 0 718700 -214.80314 -214.80314 -1.8517925 -1.7256261 -0.20115081 -3.6286006 -214.80314 0 718800 -214.80321 -214.80321 0.30751596 0.22098307 0.74095994 -0.039395139 -214.80321 0 718900 -214.80321 -214.80321 -0.23437135 -0.17636216 -0.4872392 -0.039512702 -214.80321 0 719000 -214.80321 -214.80321 -0.0054707509 -0.0057462016 -0.0054881734 -0.0051778778 -214.80321 0 719100 -214.80321 -214.80321 -2.3135237e-05 1.83459e-05 7.5297281e-06 -9.5281337e-05 -214.80321 0 719200 -214.80321 -214.80321 -3.1996567e-08 -4.1150473e-07 -4.1421639e-07 7.2973141e-07 -214.80321 0 719247 -214.80321 -214.80321 5.6343686e-07 5.419897e-07 5.0052353e-07 6.4779735e-07 -214.80321 0 Loop time of 25.6627 on 1 procs for 611 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.800535238 -214.803207831 -214.803207831 Force two-norm initial, final = 0.650875 3.16825e-09 Force max component initial, final = 0.59252 2.01746e-09 Final line search alpha, max atom move = 1 2.01746e-09 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.179 | 23.179 | 23.179 | 0.0 | 90.32 Neigh | 1.0079 | 1.0079 | 1.0079 | 0.0 | 3.93 Comm | 0.52406 | 0.52406 | 0.52406 | 0.0 | 2.04 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.00 Modify | 0.0017016 | 0.0017016 | 0.0017016 | 0.0 | 0.01 Other | | 0.9496 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719247 -214.73195 -214.73195 31.832028 -74.930261 -8.6922331 179.11858 -214.73195 0 719300 -214.73412 -214.73412 1.1546227 4.7358115 -0.97453385 -0.29740942 -214.73412 0 719400 -214.73425 -214.73425 -0.043730545 -0.92262043 0.28790564 0.50352315 -214.73425 0 719500 -214.73426 -214.73426 0.57492432 -0.78028161 1.402871 1.1021835 -214.73426 0 719600 -214.73426 -214.73426 -0.015169126 0.65193349 -1.1190474 0.42160648 -214.73426 0 719700 -214.73426 -214.73426 -0.012124789 -0.0636253 -0.0030957297 0.030346663 -214.73426 0 719800 -214.73426 -214.73426 -0.0079812477 0.0010823114 -0.01663464 -0.008391414 -214.73426 0 719900 -214.73426 -214.73426 -3.3918441e-05 -2.7760351e-05 1.1381472e-05 -8.5376444e-05 -214.73426 0 720000 -214.73426 -214.73426 1.6100969e-05 0.00010635785 0.00019711229 -0.00025516724 -214.73426 0 720100 -214.73426 -214.73426 1.164305e-09 1.1384048e-07 1.0491481e-07 -2.1526238e-07 -214.73426 0 720181 -214.73426 -214.73426 2.9123675e-10 -1.620454e-09 1.6139869e-09 8.8017739e-10 -214.73426 0 Loop time of 39.1618 on 1 procs for 934 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.731952046 -214.734263948 -214.734263948 Force two-norm initial, final = 0.61643 8.57041e-12 Force max component initial, final = 0.558091 5.05146e-12 Final line search alpha, max atom move = 1 5.05146e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.414 | 35.414 | 35.414 | 0.0 | 90.43 Neigh | 1.6377 | 1.6377 | 1.6377 | 0.0 | 4.18 Comm | 0.66315 | 0.66315 | 0.66315 | 0.0 | 1.69 Output | 0.01681 | 0.01681 | 0.01681 | 0.0 | 0.04 Modify | 0.0024822 | 0.0024822 | 0.0024822 | 0.0 | 0.01 Other | | 1.428 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 142 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720181 -214.67118 -214.67118 28.184975 -69.547917 -5.9444551 160.0473 -214.67118 0 720200 -214.67275 -214.67275 -3.5315155 -6.3871958 -0.8960311 -3.3113196 -214.67275 0 720300 -214.67299 -214.67299 0.57072285 0.90459502 0.75463057 0.052942941 -214.67299 0 720400 -214.673 -214.673 -0.078077021 -0.39387342 0.84610976 -0.6864674 -214.673 0 720500 -214.673 -214.673 0.0008822797 -0.024645348 -0.034691665 0.061983852 -214.673 0 720600 -214.673 -214.673 -8.198443e-05 -0.0019413758 -0.0017472655 0.003442688 -214.673 0 720700 -214.673 -214.673 -3.3845703e-06 -3.1177313e-06 -3.4966348e-06 -3.539345e-06 -214.673 0 720800 -214.673 -214.673 2.3723629e-09 9.8782623e-09 2.1982736e-09 -4.9594473e-09 -214.673 0 720900 -214.673 -214.673 -1.3387914e-09 1.4731093e-09 -3.2637973e-09 -2.2256863e-09 -214.673 0 721000 -214.673 -214.673 2.663092e-10 6.8981203e-12 1.4175694e-09 -6.2553989e-10 -214.673 0 721011 -214.673 -214.673 1.3915422e-11 -4.5415605e-10 -4.2374955e-10 9.1965187e-10 -214.673 0 Loop time of 34.0618 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.671180805 -214.672999362 -214.672999362 Force two-norm initial, final = 0.553722 3.5933e-12 Force max component initial, final = 0.498788 2.86566e-12 Final line search alpha, max atom move = 1 2.86566e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.636 | 31.636 | 31.636 | 0.0 | 92.88 Neigh | 0.69377 | 0.69377 | 0.69377 | 0.0 | 2.04 Comm | 0.36067 | 0.36067 | 0.36067 | 0.0 | 1.06 Output | 0.020903 | 0.020903 | 0.020903 | 0.0 | 0.06 Modify | 0.0022042 | 0.0022042 | 0.0022042 | 0.0 | 0.01 Other | | 1.348 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721011 -214.62006 -214.62006 23.714164 -60.932475 -3.8789489 135.95391 -214.62006 0 721100 -214.62132 -214.62132 -2.4113871 -0.90624538 -4.0833029 -2.244613 -214.62132 0 721200 -214.62135 -214.62135 -0.24917142 -0.42284985 -0.71350203 0.38883763 -214.62135 0 721300 -214.62135 -214.62135 -0.20716854 0.76003392 -0.71225082 -0.66928872 -214.62135 0 721400 -214.62135 -214.62135 -0.017242342 0.005455411 -0.023478286 -0.033704152 -214.62135 0 721500 -214.62135 -214.62135 0.00017588024 -0.0030174793 0.012102409 -0.008557289 -214.62135 0 721550 -214.62135 -214.62135 0.0029052744 0.0029683892 7.0934066e-05 0.0056764998 -214.62135 0 Loop time of 22.9097 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 = -214.620060089 -214.621351686 -214.621351686 Force two-norm initial, final = 0.472521 2.00659e-05 Force max component initial, final = 0.423793 1.76925e-05 Final line search alpha, max atom move = 1 1.76925e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.525 | 20.525 | 20.525 | 0.0 | 89.59 Neigh | 1.0378 | 1.0378 | 1.0378 | 0.0 | 4.53 Comm | 0.46881 | 0.46881 | 0.46881 | 0.0 | 2.05 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0014694 | 0.0014694 | 0.0014694 | 0.0 | 0.01 Other | | 0.8762 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 Neighbor list builds = 99 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721550 -214.57992 -214.57992 19.022774 -48.514576 -2.1304191 107.71332 -214.57992 0 721600 -214.58065 -214.58065 -0.35052871 0.21111662 2.8125539 -4.0752566 -214.58065 0 721700 -214.58072 -214.58072 -0.86106664 1.120257 -0.16023563 -3.5432213 -214.58072 0 721800 -214.58073 -214.58073 0.37307526 0.57625348 0.52151697 0.021455333 -214.58073 0 721900 -214.58073 -214.58073 -0.056460551 -0.090987665 0.039329298 -0.11772328 -214.58073 0 722000 -214.58073 -214.58073 -4.0574911e-05 0.018658373 0.01318533 -0.031965428 -214.58073 0 722100 -214.58073 -214.58073 0.00045704224 0.0056124251 0.0015264318 -0.0057677302 -214.58073 0 722144 -214.58073 -214.58073 0.0045444766 0.0016019011 0.0030334947 0.0089980339 -214.58073 0 Loop time of 25.0398 on 1 procs for 594 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.579924942 -214.580725815 -214.580725815 Force two-norm initial, final = 0.37458 3.02073e-05 Force max component initial, final = 0.335824 2.80512e-05 Final line search alpha, max atom move = 1 2.80512e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.397 | 22.397 | 22.397 | 0.0 | 89.45 Neigh | 1.015 | 1.015 | 1.015 | 0.0 | 4.05 Comm | 0.66894 | 0.66894 | 0.66894 | 0.0 | 2.67 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.00 Modify | 0.0016441 | 0.0016441 | 0.0016441 | 0.0 | 0.01 Other | | 0.9568 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722144 -214.55169 -214.55169 13.389662 -34.602501 -0.9931935 75.764681 -214.55169 0 722200 -214.55208 -214.55208 0.14780539 -0.30018583 0.33713928 0.40646271 -214.55208 0 722300 -214.55209 -214.55209 0.16781124 -0.031233713 -0.0042331626 0.53890058 -214.55209 0 722400 -214.55209 -214.55209 0.067498568 -0.064537833 0.058947828 0.20808571 -214.55209 0 722500 -214.55209 -214.55209 -0.017040609 -0.068088645 0.058249874 -0.041283056 -214.55209 0 722600 -214.55209 -214.55209 0.034610178 0.050610969 0.063110904 -0.0098913386 -214.55209 0 722700 -214.55209 -214.55209 0.00024747267 -0.00098523864 0.0015550691 0.00017258754 -214.55209 0 722800 -214.55209 -214.55209 0.0022550183 0.004389061 5.3359597e-05 0.0023226342 -214.55209 0 722826 -214.55209 -214.55209 0.0024563795 0.00043492173 0.0018555328 0.005078684 -214.55209 0 Loop time of 27.8647 on 1 procs for 682 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.551692736 -214.552092078 -214.552092078 Force two-norm initial, final = 0.264118 1.73606e-05 Force max component initial, final = 0.236252 1.58356e-05 Final line search alpha, max atom move = 1 1.58356e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.867 | 25.867 | 25.867 | 0.0 | 92.83 Neigh | 0.48224 | 0.48224 | 0.48224 | 0.0 | 1.73 Comm | 0.32873 | 0.32873 | 0.32873 | 0.0 | 1.18 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.0018163 | 0.0018163 | 0.0018163 | 0.0 | 0.01 Other | | 1.184 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74686 ave 74686 max 74686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74686 Ave neighs/atom = 643.845 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 : 722826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722826 -214.53594 -214.53594 7.3320829 -19.706884 -0.73075054 42.433883 -214.53594 0 722900 -214.53607 -214.53607 0.21389219 0.22526142 -1.2279192 1.6443344 -214.53607 0 723000 -214.53607 -214.53607 -0.0073288075 0.036062032 0.015859982 -0.073908437 -214.53607 0 723100 -214.53607 -214.53607 -0.0099952116 0.011510778 -0.036596906 -0.0048995068 -214.53607 0 723193 -214.53607 -214.53607 2.4415832e-05 -2.244511e-05 6.6312716e-05 2.937989e-05 -214.53607 0 Loop time of 15.0722 on 1 procs for 367 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 = -214.535939546 -214.536068657 -214.536068657 Force two-norm initial, final = 0.148426 1.12754e-06 Force max component initial, final = 0.132333 3.25485e-07 Final line search alpha, max atom move = 0.5 1.62742e-07 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.884 | 13.884 | 13.884 | 0.0 | 92.12 Neigh | 0.28432 | 0.28432 | 0.28432 | 0.0 | 1.89 Comm | 0.28436 | 0.28436 | 0.28436 | 0.0 | 1.89 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.01 Other | | 0.6183 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74686 ave 74686 max 74686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74686 Ave neighs/atom = 643.845 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 : 723193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723193 -214.53298 -214.53298 1.467022 -3.6132699 -0.077541828 8.0918776 -214.53298 0 723200 -214.53299 -214.53299 -3.8555068 -4.9448227 -2.3144821 -4.3072156 -214.53299 0 723300 -214.53299 -214.53299 -0.085406476 -0.15120688 -0.035665025 -0.069347523 -214.53299 0 723400 -214.53299 -214.53299 -0.038947753 0.060934184 -0.12426709 -0.053510357 -214.53299 0 723500 -214.53299 -214.53299 0.0062438765 0.020844609 -0.0097978224 0.0076848428 -214.53299 0 723600 -214.53299 -214.53299 0.00026302498 0.00035095146 0.00016413229 0.00027399118 -214.53299 0 723700 -214.53299 -214.53299 -8.5944079e-06 -2.9259223e-05 -2.5226174e-05 2.8702174e-05 -214.53299 0 723800 -214.53299 -214.53299 -8.7030036e-08 -8.6338688e-07 5.6118439e-07 4.1112382e-08 -214.53299 0 723900 -214.53299 -214.53299 4.7444927e-08 9.7318353e-08 -1.2081555e-09 4.6224582e-08 -214.53299 0 723998 -214.53299 -214.53299 -6.1274915e-10 -1.8221361e-09 1.325982e-11 -2.9371119e-11 -214.53299 0 Loop time of 32.3644 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.532983076 -214.532993622 -214.532993622 Force two-norm initial, final = 0.028729 1.03022e-11 Force max component initial, final = 0.0252366 5.68292e-12 Final line search alpha, max atom move = 1 5.68292e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.302 | 30.302 | 30.302 | 0.0 | 93.63 Neigh | 0.044655 | 0.044655 | 0.044655 | 0.0 | 0.14 Comm | 0.55427 | 0.55427 | 0.55427 | 0.0 | 1.71 Output | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.00 Modify | 0.022587 | 0.022587 | 0.022587 | 0.0 | 0.07 Other | | 1.44 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74658 ave 74658 max 74658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74658 Ave neighs/atom = 643.603 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 : 723998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723998 -214.54287 -214.54287 -4.4573838 11.859505 0.62390054 -25.855557 -214.54287 0 724000 -214.54288 -214.54288 -3.6051717 -5.1819536 -4.0306238 -1.6029377 -214.54288 0 724100 -214.54292 -214.54292 0.027085398 0.22228113 0.098055428 -0.23908036 -214.54292 0 724200 -214.54292 -214.54292 0.030839887 -0.014257062 0.087567539 0.019209185 -214.54292 0 724300 -214.54293 -214.54293 0.031408235 0.056106945 0.00080976526 0.037307996 -214.54293 0 724400 -214.54293 -214.54293 -0.0040819143 -0.0054641173 -0.0022049094 -0.0045767162 -214.54293 0 724500 -214.54293 -214.54293 -0.00012963397 -0.00065710359 0.0024870487 -0.002218847 -214.54293 0 724598 -214.54293 -214.54293 -1.1299381e-06 4.4170738e-06 -4.1628534e-06 -3.6440348e-06 -214.54293 0 Loop time of 24.2096 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.542872138 -214.542925026 -214.542925026 Force two-norm initial, final = 0.090397 7.05579e-08 Force max component initial, final = 0.0806381 1.76782e-08 Final line search alpha, max atom move = 1 1.76782e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.85 | 22.85 | 22.85 | 0.0 | 94.38 Neigh | 0.07732 | 0.07732 | 0.07732 | 0.0 | 0.32 Comm | 0.34403 | 0.34403 | 0.34403 | 0.0 | 1.42 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.001651 | 0.001651 | 0.001651 | 0.0 | 0.01 Other | | 0.9365 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74658 ave 74658 max 74658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74658 Ave neighs/atom = 643.603 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724598 -214.56542 -214.56542 -9.9884366 27.332061 1.4095445 -58.706915 -214.56542 0 724600 -214.56545 -214.56545 -7.5343451 -10.653991 -8.548792 -3.4002525 -214.56545 0 724700 -214.56566 -214.56566 -0.52952031 -2.3833833 -0.35467168 1.149494 -214.56566 0 724800 -214.56567 -214.56567 0.86910132 0.64673366 1.7799761 0.18059417 -214.56567 0 724900 -214.56567 -214.56567 -0.0050115302 0.54645705 -0.1212742 -0.44021744 -214.56567 0 725000 -214.56567 -214.56567 0.034726746 0.14409963 0.26701521 -0.30693461 -214.56567 0 725100 -214.56567 -214.56567 0.06162637 0.10504091 0.067676785 0.012161411 -214.56567 0 725200 -214.56567 -214.56567 0.0012121878 0.00035542776 0.0023216528 0.00095948274 -214.56567 0 725300 -214.56567 -214.56567 0.00014847885 0.00014250315 0.0001363087 0.0001666247 -214.56567 0 725400 -214.56567 -214.56567 1.8352805e-08 1.3003625e-08 2.3635015e-08 1.8419774e-08 -214.56567 0 725500 -214.56567 -214.56567 -2.3752014e-08 -2.7031935e-08 -1.5460548e-08 -2.8763559e-08 -214.56567 0 725503 -214.56567 -214.56567 -9.6288223e-10 -1.7867474e-09 -6.031304e-11 -1.0415863e-09 -214.56567 0 Loop time of 36.6632 on 1 procs for 905 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.565422981 -214.565671807 -214.565671807 Force two-norm initial, final = 0.205412 9.68907e-12 Force max component initial, final = 0.183088 5.57136e-12 Final line search alpha, max atom move = 1 5.57136e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.734 | 33.734 | 33.734 | 0.0 | 92.01 Neigh | 0.34964 | 0.34964 | 0.34964 | 0.0 | 0.95 Comm | 0.69827 | 0.69827 | 0.69827 | 0.0 | 1.90 Output | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.00 Modify | 0.0024593 | 0.0024593 | 0.0024593 | 0.0 | 0.01 Other | | 1.878 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74662 ave 74662 max 74662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74662 Ave neighs/atom = 643.638 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 : 725503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725503 -214.60018 -214.60018 -15.917145 40.638819 1.7682484 -90.158501 -214.60018 0 725600 -214.60075 -214.60075 1.1435394 1.974292 -0.67918928 2.1355154 -214.60075 0 725700 -214.60076 -214.60076 -0.45313155 -0.09784279 -0.63554145 -0.62601042 -214.60076 0 725800 -214.60076 -214.60076 -0.0091120631 0.003020401 -0.014548243 -0.015808347 -214.60076 0 725900 -214.60076 -214.60076 -0.0027612512 -0.002438108 -0.0023192275 -0.003526418 -214.60076 0 726000 -214.60076 -214.60076 -6.5143775e-05 -4.851362e-05 -9.3481377e-05 -5.3436328e-05 -214.60076 0 726100 -214.60076 -214.60076 -1.4844759e-07 -2.5325052e-07 -2.4034671e-07 4.8254463e-08 -214.60076 0 726197 -214.60076 -214.60076 -1.0915975e-09 -2.086743e-09 -1.2349461e-09 4.6896589e-11 -214.60076 0 Loop time of 28.5492 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.600175837 -214.600759543 -214.600759543 Force two-norm initial, final = 0.313604 1.42444e-11 Force max component initial, final = 0.281151 6.50566e-12 Final line search alpha, max atom move = 1 6.50566e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.477 | 26.477 | 26.477 | 0.0 | 92.74 Neigh | 0.63916 | 0.63916 | 0.63916 | 0.0 | 2.24 Comm | 0.4132 | 0.4132 | 0.4132 | 0.0 | 1.45 Output | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.00 Modify | 0.0019252 | 0.0019252 | 0.0019252 | 0.0 | 0.01 Other | | 1.018 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 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 : 726197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726197 -214.64635 -214.64635 -20.748426 52.794164 3.3869868 -118.42643 -214.64635 0 726200 -214.6465 -214.6465 2.9698746 -52.843229 63.748201 -1.9953478 -214.6465 0 726300 -214.64736 -214.64736 1.0047187 1.8594191 1.2691244 -0.11438761 -214.64736 0 726400 -214.64737 -214.64737 -1.8987777 -3.654898 -1.8854569 -0.15597818 -214.64737 0 726500 -214.64737 -214.64737 0.0045654819 0.0073951658 -0.051192307 0.057493587 -214.64737 0 726600 -214.64737 -214.64737 0.00014768803 0.00086774619 0.0050441797 -0.0054688618 -214.64737 0 726663 -214.64737 -214.64737 0.0082118454 0.0037833228 0.011517757 0.009334457 -214.64737 0 Loop time of 19.762 on 1 procs for 466 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.646349142 -214.647370033 -214.647370033 Force two-norm initial, final = 0.411235 4.78877e-05 Force max component initial, final = 0.369254 3.59085e-05 Final line search alpha, max atom move = 1 3.59085e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.751 | 17.751 | 17.751 | 0.0 | 89.83 Neigh | 0.8999 | 0.8999 | 0.8999 | 0.0 | 4.55 Comm | 0.3432 | 0.3432 | 0.3432 | 0.0 | 1.74 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0013096 | 0.0013096 | 0.0013096 | 0.0 | 0.01 Other | | 0.766 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726663 -214.70282 -214.70282 -25.069174 62.349679 5.1381124 -142.69531 -214.70282 0 726700 -214.70424 -214.70424 -0.80816306 1.8808562 -3.5385099 -0.76683553 -214.70424 0 726800 -214.70433 -214.70433 0.57370293 1.0546491 1.0052876 -0.33882798 -214.70433 0 726900 -214.70433 -214.70433 0.11329886 0.063464623 -0.26259238 0.53902435 -214.70433 0 727000 -214.70433 -214.70433 0.15628052 -0.111307 0.38581077 0.1943378 -214.70433 0 727100 -214.70434 -214.70434 -0.0053565973 -0.012787739 -0.015329221 0.012047168 -214.70434 0 727200 -214.70434 -214.70434 -0.0044300854 -0.0071103044 -0.023559509 0.017379557 -214.70434 0 727300 -214.70434 -214.70434 -0.029544327 -0.0074897882 -0.056542522 -0.02460067 -214.70434 0 727400 -214.70434 -214.70434 -3.2339372e-05 -0.0022613119 -0.006728658 0.0088929518 -214.70434 0 727463 -214.70434 -214.70434 -4.5889392e-05 0.00061110535 -0.00058891774 -0.00015985579 -214.70434 0 Loop time of 32.8943 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.702821403 -214.704335365 -214.704335365 Force two-norm initial, final = 0.494045 2.86022e-06 Force max component initial, final = 0.444848 1.90432e-06 Final line search alpha, max atom move = 1 1.90432e-06 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.236 | 30.236 | 30.236 | 0.0 | 91.92 Neigh | 0.65839 | 0.65839 | 0.65839 | 0.0 | 2.00 Comm | 0.71465 | 0.71465 | 0.71465 | 0.0 | 2.17 Output | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.00 Modify | 0.0021534 | 0.0021534 | 0.0021534 | 0.0 | 0.01 Other | | 1.283 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727463 -214.76797 -214.76797 -28.755835 68.802945 7.3834543 -162.45391 -214.76797 0 727500 -214.76977 -214.76977 4.9959085 5.9380004 9.701872 -0.65214701 -214.76977 0 727600 -214.76996 -214.76996 -0.94228299 0.74819464 -1.5103193 -2.0647243 -214.76996 0 727700 -214.76997 -214.76997 -0.039419393 -0.11896582 -0.0077673341 0.0084749713 -214.76997 0 727800 -214.76997 -214.76997 -0.028698888 -0.085275273 0.083160456 -0.083981847 -214.76997 0 727900 -214.76997 -214.76997 0.00034501 -0.0018192364 0.0021374945 0.00071677187 -214.76997 0 728000 -214.76997 -214.76997 0.00016715075 -0.00040797437 0.00090713389 2.2927417e-06 -214.76997 0 728100 -214.76997 -214.76997 1.348952e-05 1.818009e-05 2.8126754e-05 -5.8382845e-06 -214.76997 0 728200 -214.76997 -214.76997 2.2453326e-07 2.1492616e-07 3.7323904e-07 8.543457e-08 -214.76997 0 728252 -214.76997 -214.76997 1.7524842e-08 -1.2746509e-08 1.5232021e-08 5.0089015e-08 -214.76997 0 Loop time of 33.1678 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.767969562 -214.769972671 -214.769972671 Force two-norm initial, final = 0.559961 1.75732e-10 Force max component initial, final = 0.506342 1.56146e-10 Final line search alpha, max atom move = 1 1.56146e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.021 | 30.021 | 30.021 | 0.0 | 90.51 Neigh | 1.3614 | 1.3614 | 1.3614 | 0.0 | 4.10 Comm | 0.68929 | 0.68929 | 0.68929 | 0.0 | 2.08 Output | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.00 Modify | 0.0021579 | 0.0021579 | 0.0021579 | 0.0 | 0.01 Other | | 1.094 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728252 -214.83963 -214.83963 -31.207246 71.790865 10.328727 -175.74133 -214.83963 0 728300 -214.84192 -214.84192 1.369877 -1.2685144 3.6545012 1.7236442 -214.84192 0 728400 -214.84204 -214.84204 0.41638589 0.35009122 0.4567337 0.44233276 -214.84204 0 728500 -214.84204 -214.84204 -0.22965899 -0.4996843 0.038602252 -0.22789491 -214.84204 0 728600 -214.84204 -214.84204 -0.089679193 -0.26690291 0.074854993 -0.076989661 -214.84204 0 728700 -214.84204 -214.84204 -0.0037893628 -0.025193897 -0.021451771 0.03527758 -214.84204 0 728800 -214.84204 -214.84204 0.0035953411 0.0041111946 0.0022971179 0.0043777109 -214.84204 0 728900 -214.84204 -214.84204 0.00027344893 0.0007517274 0.0016850197 -0.0016164003 -214.84204 0 728988 -214.84204 -214.84204 -3.2196251e-06 -3.2522077e-06 -3.3507647e-06 -3.0559029e-06 -214.84204 0 Loop time of 30.6392 on 1 procs for 736 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.839630749 -214.842039598 -214.842039598 Force two-norm initial, final = 0.60303 3.9583e-08 Force max component initial, final = 0.547631 1.04396e-08 Final line search alpha, max atom move = 1 1.04396e-08 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.055 | 28.055 | 28.055 | 0.0 | 91.57 Neigh | 0.91508 | 0.91508 | 0.91508 | 0.0 | 2.99 Comm | 0.53991 | 0.53991 | 0.53991 | 0.0 | 1.76 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.018308 | 0.018308 | 0.018308 | 0.0 | 0.06 Other | | 1.11 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74974 ave 74974 max 74974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74974 Ave neighs/atom = 646.328 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728988 -214.915 -214.915 -32.059254 70.374737 14.632087 -181.18459 -214.915 0 729000 -214.91706 -214.91706 6.5836689 4.323752 25.370786 -9.9435311 -214.91706 0 729100 -214.91758 -214.91758 -9.3297047 -8.0608775 -14.193851 -5.7343857 -214.91758 0 729200 -214.91764 -214.91764 -2.1352511 -1.1656609 -3.1123426 -2.1277499 -214.91764 0 729300 -214.91765 -214.91765 0.21203923 0.15202732 0.19512356 0.28896681 -214.91765 0 729400 -214.91765 -214.91765 0.45855697 0.96951468 0.68300505 -0.27684883 -214.91765 0 729500 -214.91765 -214.91765 0.062818944 0.034266631 0.121776 0.032414204 -214.91765 0 729600 -214.91765 -214.91765 0.0037965025 -0.0058723355 0.0065500069 0.010711836 -214.91765 0 729700 -214.91765 -214.91765 0.00021819191 -0.00011443435 -0.00011436684 0.00088337691 -214.91765 0 729755 -214.91765 -214.91765 2.9890487e-07 2.6720544e-07 3.6170658e-07 2.678026e-07 -214.91765 0 Loop time of 33.3181 on 1 procs for 767 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 = -214.915001812 -214.917648783 -214.917648783 Force two-norm initial, final = 0.61848 1.24185e-08 Force max component initial, final = 0.564455 2.89376e-09 Final line search alpha, max atom move = 0.5 1.44688e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.356 | 29.356 | 29.356 | 0.0 | 88.11 Neigh | 2.0759 | 2.0759 | 2.0759 | 0.0 | 6.23 Comm | 0.57877 | 0.57877 | 0.57877 | 0.0 | 1.74 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.00 Modify | 0.0021365 | 0.0021365 | 0.0021365 | 0.0 | 0.01 Other | | 1.305 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75062 ave 75062 max 75062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75062 Ave neighs/atom = 647.086 Neighbor list builds = 184 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729755 -214.99064 -214.99064 -32.072019 63.450224 19.505042 -179.17132 -214.99064 0 729800 -214.99316 -214.99316 -8.4873225 -17.100291 -2.5891621 -5.7725145 -214.99316 0 729900 -214.99329 -214.99329 -3.6862227 -1.2454597 -2.6210172 -7.1921912 -214.99329 0 730000 -214.9933 -214.9933 -0.25259017 -0.26766996 -0.28268707 -0.20741349 -214.9933 0 730100 -214.9933 -214.9933 -0.23901753 -0.18947075 -0.24324918 -0.28433265 -214.9933 0 730200 -214.9933 -214.9933 -0.095190679 -0.084779132 -0.12091309 -0.079879814 -214.9933 0 730300 -214.9933 -214.9933 -0.0093134892 -0.023930761 -0.00082851382 -0.0031811927 -214.9933 0 730400 -214.9933 -214.9933 -0.0017252578 -0.0049608608 -0.0012693189 0.0010544061 -214.9933 0 730500 -214.9933 -214.9933 0.0060147914 0.0041077794 0.01323629 0.00070030461 -214.9933 0 730600 -214.9933 -214.9933 6.7526335e-06 -7.7402295e-05 -5.33329e-05 0.0001509931 -214.9933 0 730700 -214.9933 -214.9933 7.6589247e-07 1.0620978e-06 7.6221816e-07 4.7336144e-07 -214.9933 0 730800 -214.9933 -214.9933 -4.3321815e-08 -1.9403093e-08 -4.9659286e-08 -6.0903064e-08 -214.9933 0 730900 -214.9933 -214.9933 9.1948572e-09 -9.1712229e-09 2.8692797e-08 8.0629974e-09 -214.9933 0 730945 -214.9933 -214.9933 6.2777806e-10 1.7236615e-09 1.2012361e-09 -1.0415635e-09 -214.9933 0 Loop time of 49.3869 on 1 procs for 1190 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.990644155 -214.993300261 -214.993300261 Force two-norm initial, final = 0.606469 7.43555e-12 Force max component initial, final = 0.558046 5.36575e-12 Final line search alpha, max atom move = 1 5.36575e-12 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.183 | 45.183 | 45.183 | 0.0 | 91.49 Neigh | 1.3224 | 1.3224 | 1.3224 | 0.0 | 2.68 Comm | 0.7043 | 0.7043 | 0.7043 | 0.0 | 1.43 Output | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.00 Modify | 0.023678 | 0.023678 | 0.023678 | 0.0 | 0.05 Other | | 2.153 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730945 -215.06254 -215.06254 -30.614112 50.83756 25.199423 -167.87932 -215.06254 0 731000 -215.06473 -215.06473 -7.5910145 -5.5922494 -7.3309182 -9.849876 -215.06473 0 731100 -215.06492 -215.06492 0.3342005 1.2409688 -0.23824083 -0.00012650433 -215.06492 0 731200 -215.06493 -215.06493 0.044358963 0.57031382 -0.14468906 -0.29254788 -215.06493 0 731300 -215.06493 -215.06493 0.0099747035 0.0089763654 0.011515289 0.0094324556 -215.06493 0 731400 -215.06493 -215.06493 0.00086407991 -0.011459509 -0.034716171 0.04876792 -215.06493 0 731500 -215.06493 -215.06493 0.00011341389 -0.00019536608 -0.00055151671 0.0010871245 -215.06493 0 731600 -215.06493 -215.06493 6.6418686e-06 -1.0834434e-05 5.7779763e-07 3.0182242e-05 -215.06493 0 731647 -215.06493 -215.06493 -5.1466305e-07 1.4651638e-07 -6.5937859e-07 -1.0311269e-06 -215.06493 0 Loop time of 29.7282 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.062539623 -215.064928686 -215.064928686 Force two-norm initial, final = 0.562721 4.14305e-09 Force max component initial, final = 0.522752 3.21157e-09 Final line search alpha, max atom move = 1 3.21157e-09 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.53 | 26.53 | 26.53 | 0.0 | 89.24 Neigh | 1.3014 | 1.3014 | 1.3014 | 0.0 | 4.38 Comm | 0.65546 | 0.65546 | 0.65546 | 0.0 | 2.20 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.00 Modify | 0.001931 | 0.001931 | 0.001931 | 0.0 | 0.01 Other | | 1.239 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731647 -215.12638 -215.12638 -26.657095 34.043778 32.727548 -146.74261 -215.12638 0 731700 -215.12811 -215.12811 0.57042307 6.830434 -5.712009 0.59284414 -215.12811 0 731800 -215.12824 -215.12824 0.92721499 1.9484075 0.52711005 0.30612738 -215.12824 0 731900 -215.12825 -215.12825 -0.019198553 -0.36500799 -0.26547695 0.57288928 -215.12825 0 732000 -215.12825 -215.12825 0.0050265789 -0.16716234 0.0044363603 0.17780572 -215.12825 0 732100 -215.12825 -215.12825 0.001121183 -0.012768305 0.018361125 -0.0022292713 -215.12825 0 732200 -215.12825 -215.12825 0.00062832837 0.00075175064 0.00028700397 0.00084623051 -215.12825 0 732300 -215.12825 -215.12825 2.6365245e-06 -1.3213276e-05 -6.1710382e-07 2.1739953e-05 -215.12825 0 732400 -215.12825 -215.12825 5.6504938e-08 -1.5976627e-07 2.5409135e-07 7.5189734e-08 -215.12825 0 732500 -215.12825 -215.12825 5.6682589e-10 9.0793957e-10 -1.0284854e-09 1.8210235e-09 -215.12825 0 732600 -215.12825 -215.12825 -4.5257469e-10 7.2793526e-10 -1.0161236e-09 -1.0695358e-09 -215.12825 0 732661 -215.12825 -215.12825 -5.7065764e-10 9.092995e-11 -9.6353723e-10 -8.3936564e-10 -215.12825 0 Loop time of 42.0659 on 1 procs for 1014 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.126376953 -215.128249671 -215.128249671 Force two-norm initial, final = 0.489695 4.56055e-12 Force max component initial, final = 0.456836 2.99894e-12 Final line search alpha, max atom move = 1 2.99894e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.47 | 38.47 | 38.47 | 0.0 | 91.45 Neigh | 1.2478 | 1.2478 | 1.2478 | 0.0 | 2.97 Comm | 0.71584 | 0.71584 | 0.71584 | 0.0 | 1.70 Output | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.00 Modify | 0.02304 | 0.02304 | 0.02304 | 0.0 | 0.05 Other | | 1.608 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732661 -215.17802 -215.17802 -21.438751 13.137671 39.909455 -117.36338 -215.17802 0 732700 -215.17914 -215.17914 -5.8874766 -0.42637901 -10.053561 -7.1824896 -215.17914 0 732800 -215.17922 -215.17922 -1.4041486 -1.1467915 0.16315352 -3.2288079 -215.17922 0 732900 -215.17924 -215.17924 0.60846756 0.81137011 -0.26921084 1.2832434 -215.17924 0 733000 -215.17924 -215.17924 0.2404971 0.5429579 -1.3273469 1.5058803 -215.17924 0 733100 -215.17925 -215.17925 -0.10418451 -0.043844729 -0.12278911 -0.14591968 -215.17925 0 733200 -215.17925 -215.17925 0.0010460884 -3.5127601e-05 0.0013728351 0.0018005578 -215.17925 0 733300 -215.17925 -215.17925 0.00013734882 3.019656e-05 8.6932503e-05 0.0002949174 -215.17925 0 733400 -215.17925 -215.17925 5.4447421e-07 -2.4392643e-06 -3.7216776e-06 7.7943645e-06 -215.17925 0 733500 -215.17925 -215.17925 3.5425874e-07 7.0753503e-08 8.8630303e-07 1.0571968e-07 -215.17925 0 733600 -215.17925 -215.17925 -1.0242375e-08 7.181573e-09 -2.3820021e-08 -1.4088677e-08 -215.17925 0 733700 -215.17925 -215.17925 -4.6729974e-09 -8.6577609e-09 3.2104342e-08 -3.7465573e-08 -215.17925 0 733773 -215.17925 -215.17925 -6.5011024e-10 -1.7971373e-09 -1.0254884e-11 -1.4293855e-10 -215.17925 0 Loop time of 47.2111 on 1 procs for 1112 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.17802288 -215.179247804 -215.179247804 Force two-norm initial, final = 0.395896 6.11518e-12 Force max component initial, final = 0.365306 5.59251e-12 Final line search alpha, max atom move = 1 5.59251e-12 Iterations, force evaluations = 1112 2223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.214 | 42.214 | 42.214 | 0.0 | 89.42 Neigh | 2.1778 | 2.1778 | 2.1778 | 0.0 | 4.61 Comm | 0.81141 | 0.81141 | 0.81141 | 0.0 | 1.72 Output | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.00 Modify | 0.019342 | 0.019342 | 0.019342 | 0.0 | 0.04 Other | | 1.988 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 190 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733773 -215.21421 -215.21421 -14.915783 -10.877179 47.215484 -81.085653 -215.21421 0 733800 -215.21475 -215.21475 -0.51488163 -0.20045204 0.49960251 -1.8437953 -215.21475 0 733900 -215.21481 -215.21481 -0.42874695 -0.15745905 -1.003338 -0.12544375 -215.21481 0 734000 -215.21481 -215.21481 0.27448417 -0.1517676 0.70896622 0.26625389 -215.21481 0 734100 -215.21482 -215.21482 -0.031655076 -0.048016372 0.034107476 -0.081056331 -215.21482 0 734200 -215.21482 -215.21482 0.076425838 0.11970141 0.15165537 -0.04207927 -215.21482 0 734300 -215.21482 -215.21482 -0.088886335 -0.079227125 -0.065411249 -0.12202063 -215.21482 0 734400 -215.21482 -215.21482 -0.00139487 -0.0077044077 -0.00061188973 0.0041316875 -215.21482 0 734500 -215.21482 -215.21482 0.0001272241 0.0028174541 -0.0025790916 0.0001433098 -215.21482 0 734600 -215.21482 -215.21482 5.7542707e-05 2.5819229e-05 -1.6361387e-06 0.00014844503 -215.21482 0 734700 -215.21482 -215.21482 1.6309617e-08 3.6748517e-08 2.7613618e-08 -1.5433283e-08 -215.21482 0 734800 -215.21482 -215.21482 -1.3565223e-09 -1.6545531e-09 -2.1714667e-09 -2.4354725e-10 -215.21482 0 734900 -215.21482 -215.21482 -5.704313e-09 -6.5589941e-09 6.7458201e-09 -1.7299765e-08 -215.21482 0 735000 -215.21482 -215.21482 7.8734997e-10 1.5688911e-09 1.2429718e-09 -4.4981302e-10 -215.21482 0 735011 -215.21482 -215.21482 -3.825753e-10 -4.5467721e-10 -3.1518455e-10 -3.7786414e-10 -215.21482 0 Loop time of 50.569 on 1 procs for 1238 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.214206411 -215.214816813 -215.214816813 Force two-norm initial, final = 0.299106 3.08162e-12 Force max component initial, final = 0.252352 1.41494e-12 Final line search alpha, max atom move = 1 1.41494e-12 Iterations, force evaluations = 1238 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.381 | 47.381 | 47.381 | 0.0 | 93.70 Neigh | 0.42764 | 0.42764 | 0.42764 | 0.0 | 0.85 Comm | 0.83863 | 0.83863 | 0.83863 | 0.0 | 1.66 Output | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.00 Modify | 0.0033486 | 0.0033486 | 0.0033486 | 0.0 | 0.01 Other | | 1.917 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 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 : 735011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735011 -215.23319 -215.23319 -8.0448948 -35.332039 53.603537 -42.406183 -215.23319 0 735100 -215.23339 -215.23339 0.74363159 0.72842443 1.8332957 -0.33082538 -215.23339 0 735200 -215.23339 -215.23339 -0.37604858 -0.7605797 -0.36290724 -0.0046588136 -215.23339 0 735300 -215.23339 -215.23339 -0.3629918 -0.25062718 -0.558701 -0.27964722 -215.23339 0 735400 -215.23339 -215.23339 -0.20898628 -0.31517449 -0.080038755 -0.23174558 -215.23339 0 735500 -215.23339 -215.23339 -0.0016745419 -0.016908385 0.0078535542 0.0040312053 -215.23339 0 735600 -215.23339 -215.23339 -0.00030214935 -0.00045472611 -0.00026009062 -0.00019163134 -215.23339 0 735681 -215.23339 -215.23339 1.6888818e-06 4.6634259e-07 1.9935562e-06 2.6067466e-06 -215.23339 0 Loop time of 27.4905 on 1 procs for 670 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.233192681 -215.233389438 -215.233389438 Force two-norm initial, final = 0.241242 1.94435e-08 Force max component initial, final = 0.166807 8.11243e-09 Final line search alpha, max atom move = 1 8.11243e-09 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.544 | 25.544 | 25.544 | 0.0 | 92.92 Neigh | 0.38187 | 0.38187 | 0.38187 | 0.0 | 1.39 Comm | 0.44156 | 0.44156 | 0.44156 | 0.0 | 1.61 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0018265 | 0.0018265 | 0.0018265 | 0.0 | 0.01 Other | | 1.121 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 735681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735681 -215.23519 -215.23519 -0.58812646 -56.869839 58.524109 -3.4186492 -215.23519 0 735700 -215.23524 -215.23524 0.86875475 3.9528956 -1.9482433 0.6016119 -215.23524 0 735800 -215.23525 -215.23525 0.39368043 0.80892814 0.45031094 -0.078197798 -215.23525 0 735900 -215.23525 -215.23525 -0.13161509 -0.29180581 0.18884927 -0.29188872 -215.23525 0 736000 -215.23525 -215.23525 -0.011355405 -0.020822601 -0.0020199686 -0.011223647 -215.23525 0 736100 -215.23525 -215.23525 0.0065272715 0.011529743 0.0077574389 0.00029463242 -215.23525 0 736200 -215.23525 -215.23525 -0.0030354233 -0.0031161815 -0.0026176407 -0.0033724478 -215.23525 0 736300 -215.23525 -215.23525 0.00013000642 -3.3618857e-05 7.4214357e-05 0.00034942375 -215.23525 0 736400 -215.23525 -215.23525 1.8241571e-06 1.6779658e-06 1.1841456e-06 2.6103599e-06 -215.23525 0 736500 -215.23525 -215.23525 -1.1027863e-09 -8.5859527e-09 -4.0488196e-09 9.3264134e-09 -215.23525 0 736575 -215.23525 -215.23525 -3.7123686e-09 -8.9601858e-09 -6.9126142e-09 4.7356942e-09 -215.23525 0 Loop time of 36.2643 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.235189929 -215.235247386 -215.235247386 Force two-norm initial, final = 0.254262 4.28832e-11 Force max component initial, final = 0.18211 2.78885e-11 Final line search alpha, max atom move = 1 2.78885e-11 Iterations, force evaluations = 894 1787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.219 | 34.219 | 34.219 | 0.0 | 94.36 Neigh | 0.10177 | 0.10177 | 0.10177 | 0.0 | 0.28 Comm | 0.56892 | 0.56892 | 0.56892 | 0.0 | 1.57 Output | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.00 Modify | 0.0023947 | 0.0023947 | 0.0023947 | 0.0 | 0.01 Other | | 1.371 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 736575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736575 -215.22233 -215.22233 5.4112572 -74.544752 60.631475 30.147048 -215.22233 0 736600 -215.22247 -215.22247 -0.8998295 -1.6095504 -1.2179169 0.12797888 -215.22247 0 736700 -215.22248 -215.22248 -0.44985383 -0.5376519 -0.18802427 -0.62388532 -215.22248 0 736800 -215.22248 -215.22248 -0.41509018 -0.37251155 -0.51779967 -0.35495932 -215.22248 0 736900 -215.22248 -215.22248 -0.31236851 -0.45830209 -0.14739992 -0.33140352 -215.22248 0 737000 -215.22248 -215.22248 -0.11496131 -0.2342813 -0.061442742 -0.049159888 -215.22248 0 737100 -215.22248 -215.22248 -0.0091264386 0.0079480263 -0.019018555 -0.016308787 -215.22248 0 737200 -215.22248 -215.22248 -0.0086640891 -0.017808958 -0.0006369218 -0.0075463879 -215.22248 0 737300 -215.22248 -215.22248 -0.00019681202 -0.00018748391 -0.0002029233 -0.00020002883 -215.22248 0 737400 -215.22248 -215.22248 -1.4440162e-06 -2.023638e-06 -8.831389e-07 -1.4252718e-06 -215.22248 0 737500 -215.22248 -215.22248 5.2696904e-09 7.6031659e-09 1.4650424e-09 6.7408631e-09 -215.22248 0 737600 -215.22248 -215.22248 2.0977244e-09 7.0135277e-09 -1.0155301e-08 9.4349462e-09 -215.22248 0 737655 -215.22248 -215.22248 1.2467152e-09 2.124819e-09 3.3068869e-10 1.284638e-09 -215.22248 0 Loop time of 43.9371 on 1 procs for 1080 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.222327958 -215.222480702 -215.222480702 Force two-norm initial, final = 0.314095 7.92277e-12 Force max component initial, final = 0.23196 6.61421e-12 Final line search alpha, max atom move = 1 6.61421e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.456 | 41.456 | 41.456 | 0.0 | 94.35 Neigh | 0.3218 | 0.3218 | 0.3218 | 0.0 | 0.73 Comm | 0.68894 | 0.68894 | 0.68894 | 0.0 | 1.57 Output | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.00 Modify | 0.0029182 | 0.0029182 | 0.0029182 | 0.0 | 0.01 Other | | 1.467 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74786 ave 74786 max 74786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74786 Ave neighs/atom = 644.707 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 : 737655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737655 -215.19811 -215.19811 10.195981 -85.872374 60.364434 56.095884 -215.19811 0 737700 -215.19845 -215.19845 0.015816991 0.37936741 0.32095262 -0.65286905 -215.19845 0 737800 -215.19847 -215.19847 0.28237258 0.99425105 0.27856518 -0.42569847 -215.19847 0 737900 -215.19847 -215.19847 0.042417219 0.2265608 -0.040381249 -0.05892789 -215.19847 0 738000 -215.19847 -215.19847 -0.21500629 -0.19818488 -0.2510959 -0.19573809 -215.19847 0 738100 -215.19847 -215.19847 -0.023298214 -0.032631037 -0.0030876862 -0.034175919 -215.19847 0 738200 -215.19847 -215.19847 -0.0028285028 -0.0067192356 -0.0030853578 0.0013190851 -215.19847 0 Loop time of 22.724 on 1 procs for 545 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.198114053 -215.198473255 -215.198473255 Force two-norm initial, final = 0.372355 2.43018e-05 Force max component initial, final = 0.267217 2.09181e-05 Final line search alpha, max atom move = 1 2.09181e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.608 | 20.608 | 20.608 | 0.0 | 90.69 Neigh | 0.68403 | 0.68403 | 0.68403 | 0.0 | 3.01 Comm | 0.4553 | 0.4553 | 0.4553 | 0.0 | 2.00 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.021835 | 0.021835 | 0.021835 | 0.0 | 0.10 Other | | 0.9543 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 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 : 738200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738200 -215.16674 -215.16674 13.500935 -90.918437 57.580879 73.840363 -215.16674 0 738300 -215.16729 -215.16729 0.33721814 0.53119673 0.92749559 -0.44703789 -215.16729 0 738400 -215.16729 -215.16729 0.19353187 0.49271613 -0.0011178881 0.088997366 -215.16729 0 738500 -215.16729 -215.16729 0.041338296 0.2138787 -0.027768122 -0.062095685 -215.16729 0 738600 -215.16729 -215.16729 -0.013473453 0.017275809 -0.030042493 -0.027653675 -215.16729 0 738700 -215.16729 -215.16729 0.0012775047 0.003355918 -0.0024429855 0.0029195815 -215.16729 0 738800 -215.16729 -215.16729 -0.00019174621 -2.505811e-06 -0.00011205707 -0.00046067575 -215.16729 0 738900 -215.16729 -215.16729 -1.0063575e-05 6.0217102e-06 -1.9362624e-05 -1.684981e-05 -215.16729 0 738965 -215.16729 -215.16729 -4.1487957e-08 -4.2222822e-08 -3.8619521e-08 -4.3621528e-08 -215.16729 0 Loop time of 31.4433 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.166741651 -215.167286818 -215.167286818 Force two-norm initial, final = 0.409218 3.5311e-09 Force max component initial, final = 0.282938 7.68498e-10 Final line search alpha, max atom move = 0.5 3.84249e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.311 | 29.311 | 29.311 | 0.0 | 93.22 Neigh | 0.60314 | 0.60314 | 0.60314 | 0.0 | 1.92 Comm | 0.48991 | 0.48991 | 0.48991 | 0.0 | 1.56 Output | 0.02083 | 0.02083 | 0.02083 | 0.0 | 0.07 Modify | 0.002013 | 0.002013 | 0.002013 | 0.0 | 0.01 Other | | 1.016 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74582 ave 74582 max 74582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74582 Ave neighs/atom = 642.948 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 : 738965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738965 -215.13239 -215.13239 14.902244 -89.022268 52.75371 80.97529 -215.13239 0 739000 -215.13297 -215.13297 -0.83719419 -4.0231111 4.5034289 -2.9919003 -215.13297 0 739100 -215.13302 -215.13302 -0.53968444 -1.3749889 -1.7083364 1.464272 -215.13302 0 739200 -215.13302 -215.13302 -0.019348691 -0.010900312 0.024347104 -0.071492865 -215.13302 0 739300 -215.13302 -215.13302 -0.013707951 -0.051174276 0.040930402 -0.030879978 -215.13302 0 739400 -215.13302 -215.13302 0.0083728719 0.011388425 -0.012901689 0.026631879 -215.13302 0 739500 -215.13302 -215.13302 1.4128667e-07 4.4364588e-05 -4.9287514e-06 -3.9011977e-05 -215.13302 0 739600 -215.13302 -215.13302 -1.0258304e-06 -9.5202566e-07 -3.1110857e-06 9.8562021e-07 -215.13302 0 739700 -215.13302 -215.13302 -1.3519647e-08 1.4091703e-08 -3.3046824e-09 -5.1345962e-08 -215.13302 0 739792 -215.13302 -215.13302 -1.624319e-10 -1.7284576e-12 1.9815791e-10 -6.8372516e-10 -215.13302 0 Loop time of 34.0086 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.132392686 -215.133017629 -215.133017629 Force two-norm initial, final = 0.412597 5.70695e-12 Force max component initial, final = 0.277061 2.12766e-12 Final line search alpha, max atom move = 1 2.12766e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.248 | 31.248 | 31.248 | 0.0 | 91.88 Neigh | 0.74071 | 0.74071 | 0.74071 | 0.0 | 2.18 Comm | 0.55587 | 0.55587 | 0.55587 | 0.0 | 1.63 Output | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.00 Modify | 0.022735 | 0.022735 | 0.022735 | 0.0 | 0.07 Other | | 1.441 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74314 ave 74314 max 74314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74314 Ave neighs/atom = 640.638 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 : 739792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739792 -215.09881 -215.09881 14.78857 -81.292834 45.223294 80.43525 -215.09881 0 739800 -215.09922 -215.09922 22.328782 2.7439806 39.113261 25.129104 -215.09922 0 739900 -215.09939 -215.09939 -0.29504752 -0.83715384 1.0207557 -1.0687444 -215.09939 0 740000 -215.09939 -215.09939 0.18504735 0.20128078 -0.41134723 0.76520851 -215.09939 0 740100 -215.09939 -215.09939 0.35775474 -0.064426115 0.089673491 1.0480168 -215.09939 0 740200 -215.0994 -215.0994 -0.14933981 0.048594138 -0.20458592 -0.29202764 -215.0994 0 740300 -215.0994 -215.0994 0.0013734002 -0.0014928277 0.003717674 0.0018953542 -215.0994 0 740400 -215.0994 -215.0994 0.00051248301 0.00087715199 -0.0024620649 0.003122362 -215.0994 0 740500 -215.0994 -215.0994 4.5196524e-05 0.0089788219 -0.003357444 -0.0054857884 -215.0994 0 740600 -215.0994 -215.0994 -2.8562601e-07 -3.3067917e-07 8.5456264e-08 -6.1165512e-07 -215.0994 0 740700 -215.0994 -215.0994 1.5850972e-09 2.3522462e-08 1.2504997e-08 -3.1272168e-08 -215.0994 0 740741 -215.0994 -215.0994 -3.2033457e-10 2.6658805e-09 -6.356444e-10 -2.9912398e-09 -215.0994 0 Loop time of 38.6198 on 1 procs for 949 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.098811138 -215.099398211 -215.099398211 Force two-norm initial, final = 0.386535 1.36449e-11 Force max component initial, final = 0.253029 9.30928e-12 Final line search alpha, max atom move = 1 9.30928e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.899 | 35.899 | 35.899 | 0.0 | 92.95 Neigh | 0.44323 | 0.44323 | 0.44323 | 0.0 | 1.15 Comm | 0.67211 | 0.67211 | 0.67211 | 0.0 | 1.74 Output | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.00 Modify | 0.022939 | 0.022939 | 0.022939 | 0.0 | 0.06 Other | | 1.582 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74126 ave 74126 max 74126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74126 Ave neighs/atom = 639.017 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 : 740741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740741 -215.06908 -215.06908 13.185585 -68.85608 36.944155 71.46868 -215.06908 0 740800 -215.06953 -215.06953 0.1686834 -1.3081263 0.88510576 0.92907078 -215.06953 0 740900 -215.06954 -215.06954 -0.090638505 -0.0086228063 0.0053741499 -0.26866686 -215.06954 0 741000 -215.06954 -215.06954 0.028499583 0.048883821 -0.17737145 0.21398638 -215.06954 0 741100 -215.06954 -215.06954 0.1611447 0.1577449 0.21899015 0.10669904 -215.06954 0 741200 -215.06954 -215.06954 0.0066952294 0.02829049 -0.012767058 0.0045622558 -215.06954 0 741300 -215.06954 -215.06954 0.0050843898 0.00071468849 0.0094663765 0.0050721045 -215.06954 0 741400 -215.06954 -215.06954 0.0011254176 0.0009673351 0.001635434 0.00077348361 -215.06954 0 741500 -215.06954 -215.06954 -1.5164715e-05 -0.00012238648 -4.5000315e-05 0.00012189265 -215.06954 0 741507 -215.06954 -215.06954 2.3675333e-07 -1.9841792e-06 1.6135582e-07 2.5330834e-06 -215.06954 0 Loop time of 31.3605 on 1 procs for 766 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 = -215.069082566 -215.069537173 -215.069537173 Force two-norm initial, final = 0.333077 1.31838e-07 Force max component initial, final = 0.222472 2.253e-08 Final line search alpha, max atom move = 0.5 1.1265e-08 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.941 | 28.941 | 28.941 | 0.0 | 92.29 Neigh | 0.54995 | 0.54995 | 0.54995 | 0.0 | 1.75 Comm | 0.56304 | 0.56304 | 0.56304 | 0.0 | 1.80 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.00 Modify | 0.0021176 | 0.0021176 | 0.0021176 | 0.0 | 0.01 Other | | 1.304 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74358 ave 74358 max 74358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74358 Ave neighs/atom = 641.017 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 : 741507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741507 -215.04559 -215.04559 9.8960721 -53.673418 27.482542 55.879093 -215.04559 0 741600 -215.04586 -215.04586 -0.11829448 0.31222839 -0.44399418 -0.22311766 -215.04586 0 741700 -215.04587 -215.04587 0.00048851359 0.032576402 -0.03121026 9.9399074e-05 -215.04587 0 741800 -215.04587 -215.04587 -0.021259631 -0.015214957 0.075630701 -0.12419464 -215.04587 0 741900 -215.04587 -215.04587 -0.00038625243 0.0019323271 -0.0017488917 -0.0013421927 -215.04587 0 742000 -215.04587 -215.04587 -0.00010705747 -9.2610629e-05 -0.00011574124 -0.00011282055 -215.04587 0 742100 -215.04587 -215.04587 -3.4305471e-07 -7.0499891e-07 -6.8815331e-07 3.6398809e-07 -215.04587 0 742200 -215.04587 -215.04587 -1.9782719e-06 -4.361945e-06 -8.4674002e-07 -7.2613084e-07 -215.04587 0 742300 -215.04587 -215.04587 -1.1867777e-07 -3.6577449e-08 -2.0354545e-07 -1.159104e-07 -215.04587 0 742400 -215.04587 -215.04587 -1.3183017e-09 -1.9004608e-09 -2.9247213e-09 8.7027685e-10 -215.04587 0 742467 -215.04587 -215.04587 -3.7356798e-10 -2.8716617e-09 1.5106022e-09 2.4035557e-10 -215.04587 0 Loop time of 39.3638 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.045585308 -215.045866345 -215.045866345 Force two-norm initial, final = 0.258713 1.044e-11 Force max component initial, final = 0.173959 8.94225e-12 Final line search alpha, max atom move = 1 8.94225e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.33 | 36.33 | 36.33 | 0.0 | 92.29 Neigh | 0.62228 | 0.62228 | 0.62228 | 0.0 | 1.58 Comm | 0.63871 | 0.63871 | 0.63871 | 0.0 | 1.62 Output | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.00 Modify | 0.063717 | 0.063717 | 0.063717 | 0.0 | 0.16 Other | | 1.709 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74362 ave 74362 max 74362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74362 Ave neighs/atom = 641.052 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742467 -215.02997 -215.02997 6.8856335 -34.704966 17.73341 37.628457 -215.02997 0 742500 -215.03008 -215.03008 1.5039631 2.1689911 3.1057769 -0.76287884 -215.03008 0 742600 -215.0301 -215.0301 -0.026951476 0.012962442 0.025001128 -0.118818 -215.0301 0 742700 -215.0301 -215.0301 0.066999826 0.19247687 0.051428913 -0.042906309 -215.0301 0 742800 -215.0301 -215.0301 -0.0025471301 0.0050096256 -0.0014364625 -0.011214553 -215.0301 0 742900 -215.0301 -215.0301 -8.8152626e-05 0.0014842546 0.0013835005 -0.003132213 -215.0301 0 743000 -215.0301 -215.0301 -6.5069137e-06 -2.4610437e-05 -2.300755e-05 2.8097245e-05 -215.0301 0 743100 -215.0301 -215.0301 -4.9449837e-08 -1.6321543e-06 -3.3729433e-07 1.8210991e-06 -215.0301 0 743128 -215.0301 -215.0301 4.6735108e-08 3.122723e-08 5.3390308e-08 5.5587785e-08 -215.0301 0 Loop time of 27.0432 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.029968748 -215.030095557 -215.030095557 Force two-norm initial, final = 0.170556 3.16653e-10 Force max component initial, final = 0.117151 1.73055e-10 Final line search alpha, max atom move = 1 1.73055e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.27 | 25.27 | 25.27 | 0.0 | 93.44 Neigh | 0.4152 | 0.4152 | 0.4152 | 0.0 | 1.54 Comm | 0.40805 | 0.40805 | 0.40805 | 0.0 | 1.51 Output | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.00 Modify | 0.018159 | 0.018159 | 0.018159 | 0.0 | 0.07 Other | | 0.931 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74358 ave 74358 max 74358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74358 Ave neighs/atom = 641.017 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 : 743128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743128 -215.02327 -215.02327 2.4410528 -15.270322 7.1660439 15.427436 -215.02327 0 743200 -215.0233 -215.0233 -0.03398634 -0.038456313 0.012442844 -0.075945549 -215.0233 0 743300 -215.0233 -215.0233 0.064030802 0.065624625 0.083118009 0.043349774 -215.0233 0 743400 -215.0233 -215.0233 0.086515472 0.027310647 0.10668205 0.12555372 -215.0233 0 743500 -215.0233 -215.0233 -0.012006502 -0.015883977 -0.00162031 -0.018515218 -215.0233 0 743578 -215.0233 -215.0233 -0.0037367742 -0.018547353 0.016691472 -0.009354442 -215.0233 0 Loop time of 18.2782 on 1 procs for 450 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.023274241 -215.023299851 -215.023299851 Force two-norm initial, final = 0.0721022 8.37434e-05 Force max component initial, final = 0.0480333 5.77513e-05 Final line search alpha, max atom move = 1 5.77513e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.004 | 17.004 | 17.004 | 0.0 | 93.03 Neigh | 0.14628 | 0.14628 | 0.14628 | 0.0 | 0.80 Comm | 0.32912 | 0.32912 | 0.32912 | 0.0 | 1.80 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0012228 | 0.0012228 | 0.0012228 | 0.0 | 0.01 Other | | 0.7971 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74374 ave 74374 max 74374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74374 Ave neighs/atom = 641.155 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 : 743578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743578 -215.02589 -215.02589 -0.97289964 5.6499721 -2.6618504 -5.9068206 -215.02589 0 743600 -215.0259 -215.0259 -0.10086226 0.23307677 0.22239781 -0.75806136 -215.0259 0 743700 -215.0259 -215.0259 -0.17104094 -0.34610548 -0.077896964 -0.08912036 -215.0259 0 743800 -215.0259 -215.0259 0.033615401 0.040810243 0.018907629 0.04112833 -215.0259 0 743900 -215.0259 -215.0259 -0.0050369589 0.0093371809 0.0060016963 -0.030449754 -215.0259 0 743969 -215.0259 -215.0259 -0.00010445531 -0.0029750277 -0.0022060927 0.0048677545 -215.0259 0 Loop time of 15.8475 on 1 procs for 391 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.025891195 -215.025897619 -215.025897619 Force two-norm initial, final = 0.0273878 2.26902e-05 Force max component initial, final = 0.0183912 1.51562e-05 Final line search alpha, max atom move = 1 1.51562e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.807 | 14.807 | 14.807 | 0.0 | 93.43 Neigh | 0.072965 | 0.072965 | 0.072965 | 0.0 | 0.46 Comm | 0.28037 | 0.28037 | 0.28037 | 0.0 | 1.77 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.021405 | 0.021405 | 0.021405 | 0.0 | 0.14 Other | | 0.666 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74354 ave 74354 max 74354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74354 Ave neighs/atom = 640.983 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743969 -215.03766 -215.03766 -5.4593585 25.217152 -13.260368 -28.33486 -215.03766 0 744000 -215.03772 -215.03772 -0.44447683 0.045894951 2.2881362 -3.6674616 -215.03772 0 744100 -215.03773 -215.03773 -0.033711384 -0.026183183 0.0098613444 -0.084812313 -215.03773 0 744200 -215.03773 -215.03773 0.002595238 -0.042422759 -0.014727688 0.064936161 -215.03773 0 744300 -215.03773 -215.03773 -0.00011975655 0.0021905615 0.00028733966 -0.0028371708 -215.03773 0 744400 -215.03773 -215.03773 -5.6720193e-05 -0.00016127049 0.00026316694 -0.00027205703 -215.03773 0 744500 -215.03773 -215.03773 -5.6631458e-06 -9.2830241e-06 -4.0035768e-06 -3.7028366e-06 -215.03773 0 744508 -215.03773 -215.03773 -0.00013320864 -0.00027714351 1.7584388e-06 -0.00012424086 -215.03773 0 Loop time of 22.1952 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 = -215.037657505 -215.037729039 -215.037729039 Force two-norm initial, final = 0.126535 9.47556e-07 Force max component initial, final = 0.0882215 8.62784e-07 Final line search alpha, max atom move = 1 8.62784e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.56 | 20.56 | 20.56 | 0.0 | 92.63 Neigh | 0.4253 | 0.4253 | 0.4253 | 0.0 | 1.92 Comm | 0.35379 | 0.35379 | 0.35379 | 0.0 | 1.59 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.001476 | 0.001476 | 0.001476 | 0.0 | 0.01 Other | | 0.854 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74354 ave 74354 max 74354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74354 Ave neighs/atom = 640.983 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744508 -215.05781 -215.05781 -9.1877302 44.101385 -23.049866 -48.61471 -215.05781 0 744600 -215.05802 -215.05802 -0.028619785 0.33635857 -0.55214194 0.12992402 -215.05802 0 744700 -215.05802 -215.05802 0.13879864 0.025727647 0.33365687 0.057011391 -215.05802 0 744800 -215.05802 -215.05802 -0.17293236 -0.18068524 -0.021913599 -0.31619823 -215.05802 0 744900 -215.05802 -215.05802 0.097779214 0.16731292 0.12887441 -0.0028496813 -215.05802 0 745000 -215.05802 -215.05802 0.0043562131 0.0062934194 0.0082626697 -0.0014874499 -215.05802 0 745100 -215.05802 -215.05802 -0.00021415374 -0.00016763067 -0.00025119238 -0.00022363817 -215.05802 0 745200 -215.05802 -215.05802 3.3541284e-06 2.3945324e-06 4.1920602e-06 3.4757927e-06 -215.05802 0 745225 -215.05802 -215.05802 3.5787698e-07 2.4769163e-07 2.325347e-07 5.9340459e-07 -215.05802 0 Loop time of 29.4399 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.057813042 -215.058018312 -215.058018312 Force two-norm initial, final = 0.218916 1.84969e-08 Force max component initial, final = 0.151358 3.92993e-09 Final line search alpha, max atom move = 1 3.92993e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.289 | 27.289 | 27.289 | 0.0 | 92.69 Neigh | 0.43086 | 0.43086 | 0.43086 | 0.0 | 1.46 Comm | 0.41955 | 0.41955 | 0.41955 | 0.0 | 1.43 Output | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.00 Modify | 0.022326 | 0.022326 | 0.022326 | 0.0 | 0.08 Other | | 1.277 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74374 ave 74374 max 74374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74374 Ave neighs/atom = 641.155 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 : 745225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745225 -215.08497 -215.08497 -11.680484 60.689383 -32.301998 -63.428836 -215.08497 0 745300 -215.08532 -215.08532 0.29005875 0.1070964 0.87742352 -0.11434366 -215.08532 0 745400 -215.08534 -215.08534 0.2119292 0.28763242 -0.025863273 0.37401847 -215.08534 0 745500 -215.08534 -215.08534 0.099544814 0.3615325 -0.67749788 0.61459982 -215.08534 0 745600 -215.08534 -215.08534 0.0034510578 -0.033619019 -0.019054328 0.063026521 -215.08534 0 745700 -215.08534 -215.08534 0.0049218157 -0.032133885 0.017328223 0.029571108 -215.08534 0 745800 -215.08534 -215.08534 7.8396465e-05 4.0465659e-05 0.00016700801 2.7715726e-05 -215.08534 0 745900 -215.08534 -215.08534 2.3328847e-06 4.8825086e-06 1.2184103e-06 8.9773507e-07 -215.08534 0 746000 -215.08534 -215.08534 4.7088242e-09 -1.1459127e-07 1.186619e-07 1.0055844e-08 -215.08534 0 746028 -215.08534 -215.08534 2.6475498e-09 1.8123867e-09 2.7120785e-09 3.4181841e-09 -215.08534 0 Loop time of 33.145 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.084968697 -215.085336751 -215.085336751 Force two-norm initial, final = 0.294297 1.90157e-11 Force max component initial, final = 0.197468 1.06425e-11 Final line search alpha, max atom move = 1 1.06425e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.278 | 30.278 | 30.278 | 0.0 | 91.35 Neigh | 0.73521 | 0.73521 | 0.73521 | 0.0 | 2.22 Comm | 0.58927 | 0.58927 | 0.58927 | 0.0 | 1.78 Output | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.00 Modify | 0.018475 | 0.018475 | 0.018475 | 0.0 | 0.06 Other | | 1.524 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 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 : 746028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746028 -215.11707 -215.11707 -13.901062 74.170623 -40.648449 -75.225361 -215.11707 0 746100 -215.11756 -215.11756 -3.5958088 -8.9201029 1.3045436 -3.1718672 -215.11756 0 746200 -215.11759 -215.11759 0.24544145 -0.36425207 0.38231235 0.71826407 -215.11759 0 746300 -215.11759 -215.11759 0.23817347 0.30471623 0.59470112 -0.18489694 -215.11759 0 746400 -215.11759 -215.11759 0.14355563 0.20405385 0.10995488 0.11665817 -215.11759 0 746500 -215.11759 -215.11759 0.073553082 -0.0092243948 0.08915018 0.14073346 -215.11759 0 746600 -215.11759 -215.11759 0.019440059 0.010374387 0.049217547 -0.0012717574 -215.11759 0 746700 -215.11759 -215.11759 0.0070837317 -0.029851234 0.021940918 0.029161511 -215.11759 0 746800 -215.11759 -215.11759 0.0046457834 0.0056983403 0.0042806666 0.0039583432 -215.11759 0 746900 -215.11759 -215.11759 1.5110652e-05 8.8185963e-06 1.9344652e-05 1.7168708e-05 -215.11759 0 746977 -215.11759 -215.11759 -1.278828e-06 -8.5336925e-07 -1.4631259e-06 -1.5199888e-06 -215.11759 0 Loop time of 38.8392 on 1 procs for 949 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.117069185 -215.117591319 -215.117591319 Force two-norm initial, final = 0.355889 7.1776e-09 Force max component initial, final = 0.234174 4.73222e-09 Final line search alpha, max atom move = 1 4.73222e-09 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.045 | 36.045 | 36.045 | 0.0 | 92.81 Neigh | 0.58852 | 0.58852 | 0.58852 | 0.0 | 1.52 Comm | 0.48961 | 0.48961 | 0.48961 | 0.0 | 1.26 Output | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.00 Modify | 0.023008 | 0.023008 | 0.023008 | 0.0 | 0.06 Other | | 1.692 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74322 ave 74322 max 74322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74322 Ave neighs/atom = 640.707 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 : 746977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746977 -215.15138 -215.15138 -14.351086 83.902815 -47.953226 -79.002848 -215.15138 0 747000 -215.1519 -215.1519 -3.3285543 3.2722746 -4.7085461 -8.5493915 -215.1519 0 747100 -215.15196 -215.15196 1.3005405 -4.809734 -0.67935635 9.390712 -215.15196 0 747200 -215.15198 -215.15198 -0.086166339 -0.34645698 0.056730702 0.031227257 -215.15198 0 747300 -215.15198 -215.15198 -0.067488814 -0.25428141 0.41027853 -0.35846356 -215.15198 0 747400 -215.15198 -215.15198 -0.074726699 -0.083581137 0.16862676 -0.30922572 -215.15198 0 747500 -215.15198 -215.15198 0.0026922559 -0.00327534 0.0091270937 0.0022250141 -215.15198 0 747600 -215.15198 -215.15198 2.7296753e-05 -0.013815504 0.0023998241 0.01149757 -215.15198 0 747700 -215.15198 -215.15198 0.00018277989 0.00055308523 0.00059285757 -0.00059760314 -215.15198 0 747800 -215.15198 -215.15198 0.00018574541 9.570898e-05 0.00026195795 0.00019956929 -215.15198 0 747900 -215.15198 -215.15198 -5.0535497e-07 2.7858841e-05 -0.0002698898 0.00024051489 -215.15198 0 748000 -215.15198 -215.15198 -6.9370153e-05 5.8868521e-05 -0.00016758987 -9.9389112e-05 -215.15198 0 748040 -215.15198 -215.15198 6.931428e-08 -6.5151008e-08 4.6440234e-07 -1.9130849e-07 -215.15198 0 Loop time of 44.6401 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 = -215.151376567 -215.151978595 -215.151978595 Force two-norm initial, final = 0.392146 3.3385e-07 Force max component initial, final = 0.261162 6.434e-08 Final line search alpha, max atom move = 0.5 3.217e-08 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.108 | 40.108 | 40.108 | 0.0 | 89.85 Neigh | 1.6752 | 1.6752 | 1.6752 | 0.0 | 3.75 Comm | 0.75166 | 0.75166 | 0.75166 | 0.0 | 1.68 Output | 0.020951 | 0.020951 | 0.020951 | 0.0 | 0.05 Modify | 0.080355 | 0.080355 | 0.080355 | 0.0 | 0.18 Other | | 2.004 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74362 ave 74362 max 74362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74362 Ave neighs/atom = 641.052 Neighbor list builds = 144 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748040 -215.18445 -215.18445 -14.180081 87.631888 -54.006951 -76.165181 -215.18445 0 748100 -215.18501 -215.18501 0.72605587 0.86759298 0.95185639 0.35871824 -215.18501 0 748200 -215.18502 -215.18502 -0.34808503 -0.58268953 -0.18891094 -0.27265464 -215.18502 0 748300 -215.18502 -215.18502 -0.017750507 -0.023029295 -0.00032658401 -0.029895641 -215.18502 0 748400 -215.18502 -215.18502 0.0039767794 0.0038480062 0.0039586698 0.0041236623 -215.18502 0 748500 -215.18502 -215.18502 -1.3039885e-05 -2.7558731e-06 -4.2021776e-05 5.6579955e-06 -215.18502 0 748600 -215.18502 -215.18502 1.0277857e-07 7.9332711e-07 2.4348138e-07 -7.2847276e-07 -215.18502 0 748700 -215.18502 -215.18502 -2.2411045e-08 -2.8767551e-08 -3.4690542e-08 -3.7750435e-09 -215.18502 0 748800 -215.18502 -215.18502 -3.8922196e-10 -1.5100126e-09 3.9924749e-10 -5.69008e-11 -215.18502 0 748816 -215.18502 -215.18502 1.0591487e-09 -2.9050547e-09 3.2194222e-10 5.7605587e-09 -215.18502 0 Loop time of 31.7835 on 1 procs for 776 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.184445361 -215.185024618 -215.185024618 Force two-norm initial, final = 0.401808 2.19115e-11 Force max component initial, final = 0.272744 1.79313e-11 Final line search alpha, max atom move = 1 1.79313e-11 Iterations, force evaluations = 776 1551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.523 | 29.523 | 29.523 | 0.0 | 92.89 Neigh | 0.43388 | 0.43388 | 0.43388 | 0.0 | 1.37 Comm | 0.58769 | 0.58769 | 0.58769 | 0.0 | 1.85 Output | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.00 Modify | 0.0020623 | 0.0020623 | 0.0020623 | 0.0 | 0.01 Other | | 1.236 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 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 : 748816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748816 -215.21231 -215.21231 -11.742042 86.818565 -58.158138 -63.886554 -215.21231 0 748900 -215.21274 -215.21274 -1.646701 -6.2666203 -3.9470753 5.2735927 -215.21274 0 749000 -215.21275 -215.21275 0.023734218 0.039856464 0.024817674 0.0065285159 -215.21275 0 749100 -215.21275 -215.21275 -0.0011371009 0.0063638232 -0.0062426836 -0.0035324423 -215.21275 0 749200 -215.21275 -215.21275 -0.0001274596 -0.00049098092 0.0002292223 -0.00012062019 -215.21275 0 749224 -215.21275 -215.21275 -7.8646279e-05 -5.0989194e-05 -8.5871041e-05 -9.90786e-05 -215.21275 0 Loop time of 17.144 on 1 procs for 408 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.212310807 -215.212750807 -215.212750807 Force two-norm initial, final = 0.383596 5.02089e-07 Force max component initial, final = 0.270188 3.08376e-07 Final line search alpha, max atom move = 1 3.08376e-07 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.414 | 15.414 | 15.414 | 0.0 | 89.91 Neigh | 0.71137 | 0.71137 | 0.71137 | 0.0 | 4.15 Comm | 0.28464 | 0.28464 | 0.28464 | 0.0 | 1.66 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.01 Other | | 0.7322 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74702 ave 74702 max 74702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74702 Ave neighs/atom = 643.983 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 : 749224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749224 -215.23078 -215.23078 -7.680698 79.060469 -59.959114 -42.143449 -215.23078 0 749300 -215.231 -215.231 -1.2912187 0.10872675 -2.0682715 -1.9141113 -215.231 0 749400 -215.23101 -215.23101 -0.78815319 -0.68309536 -0.84247635 -0.83888787 -215.23101 0 749500 -215.23101 -215.23101 -0.45612408 -0.49730287 -0.85055034 -0.020519033 -215.23101 0 749600 -215.23101 -215.23101 0.19549177 -0.94959229 0.19979872 1.3362689 -215.23101 0 749700 -215.23101 -215.23101 -0.12691121 -0.090138945 -0.15604994 -0.13454475 -215.23101 0 749800 -215.23101 -215.23101 -0.012671719 -0.010273873 -0.019231297 -0.0085099881 -215.23101 0 749900 -215.23101 -215.23101 -0.018286893 0.0019698682 -0.019701991 -0.037128554 -215.23101 0 750000 -215.23101 -215.23101 -0.00024083221 0.0020539368 -0.0032991718 0.00052273839 -215.23101 0 750100 -215.23101 -215.23101 -2.3268528e-06 -2.5176708e-06 -2.0004081e-06 -2.4624795e-06 -215.23101 0 750111 -215.23101 -215.23101 8.8981415e-06 9.5366199e-06 1.7179336e-05 -2.1531876e-08 -215.23101 0 Loop time of 36.032 on 1 procs for 887 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.230777403 -215.23101288 -215.23101288 Force two-norm initial, final = 0.336717 6.12278e-08 Force max component initial, final = 0.246025 5.34722e-08 Final line search alpha, max atom move = 1 5.34722e-08 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.621 | 33.621 | 33.621 | 0.0 | 93.31 Neigh | 0.30424 | 0.30424 | 0.30424 | 0.0 | 0.84 Comm | 0.68758 | 0.68758 | 0.68758 | 0.0 | 1.91 Output | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.00 Modify | 0.0024314 | 0.0024314 | 0.0024314 | 0.0 | 0.01 Other | | 1.417 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74802 ave 74802 max 74802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74802 Ave neighs/atom = 644.845 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 : 750111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750111 -215.23596 -215.23596 -1.9857237 65.689879 -59.524879 -12.122171 -215.23596 0 750200 -215.23604 -215.23604 -0.1188006 -0.0424788 -0.20088877 -0.11303424 -215.23604 0 750300 -215.23604 -215.23604 0.016586031 0.048659625 0.029200444 -0.028101977 -215.23604 0 750400 -215.23604 -215.23604 0.0025204978 0.0030171546 -0.012728176 0.017272514 -215.23604 0 750500 -215.23604 -215.23604 0.01220856 0.024556303 0.00035997064 0.011709408 -215.23604 0 750600 -215.23604 -215.23604 1.9518854e-05 3.8430353e-05 -0.00027053947 0.00029066567 -215.23604 0 750700 -215.23604 -215.23604 4.4204751e-07 4.7074968e-07 2.3306989e-07 6.2232295e-07 -215.23604 0 750800 -215.23604 -215.23604 2.2366445e-09 -1.5100149e-08 -1.1688655e-09 2.2978948e-08 -215.23604 0 750884 -215.23604 -215.23604 4.6588007e-10 2.0087511e-10 5.3636226e-10 6.6040285e-10 -215.23604 0 Loop time of 31.2838 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.235963756 -215.236041478 -215.236041478 Force two-norm initial, final = 0.278607 4.82933e-12 Force max component initial, final = 0.204408 2.05503e-12 Final line search alpha, max atom move = 1 2.05503e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.46 | 29.46 | 29.46 | 0.0 | 94.17 Neigh | 0.11383 | 0.11383 | 0.11383 | 0.0 | 0.36 Comm | 0.39977 | 0.39977 | 0.39977 | 0.0 | 1.28 Output | 0.016762 | 0.016762 | 0.016762 | 0.0 | 0.05 Modify | 0.022541 | 0.022541 | 0.022541 | 0.0 | 0.07 Other | | 1.271 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 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 : 750884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750884 -215.225 -215.225 4.7677381 46.032043 -56.608378 24.879549 -215.225 0 750900 -215.22509 -215.22509 0.84246487 1.1152207 4.3860137 -2.9738398 -215.22509 0 751000 -215.2251 -215.2251 0.28263357 0.15416316 0.18793776 0.50579978 -215.2251 0 751100 -215.2251 -215.2251 -0.023770568 0.051653153 -0.031621417 -0.091343441 -215.2251 0 751200 -215.2251 -215.2251 -0.010835214 -0.053029464 0.01557122 0.0049526001 -215.2251 0 751300 -215.2251 -215.2251 -0.0010814029 -0.0037094151 -0.003125134 0.0035903406 -215.2251 0 751400 -215.2251 -215.2251 8.9924569e-07 -1.996865e-05 -2.1736645e-05 4.4403032e-05 -215.2251 0 751500 -215.2251 -215.2251 2.8306131e-08 -1.641886e-08 8.2931318e-08 1.8405935e-08 -215.2251 0 751600 -215.2251 -215.2251 2.7555481e-10 -5.0093498e-09 1.1396487e-09 4.6963655e-09 -215.2251 0 751634 -215.2251 -215.2251 5.1548145e-09 7.3330591e-09 1.784078e-09 6.3473064e-09 -215.2251 0 Loop time of 30.5052 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.22499843 -215.22509903 -215.22509903 Force two-norm initial, final = 0.240587 3.28561e-11 Force max component initial, final = 0.176147 2.28141e-11 Final line search alpha, max atom move = 1 2.28141e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.38 | 28.38 | 28.38 | 0.0 | 93.03 Neigh | 0.31277 | 0.31277 | 0.31277 | 0.0 | 1.03 Comm | 0.40364 | 0.40364 | 0.40364 | 0.0 | 1.32 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.00 Modify | 0.022419 | 0.022419 | 0.022419 | 0.0 | 0.07 Other | | 1.386 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751634 -215.19665 -215.19665 12.063438 22.574027 -51.478676 65.094961 -215.19665 0 751700 -215.19703 -215.19703 0.33696147 -0.16154313 -0.21311314 1.3855407 -215.19703 0 751800 -215.19705 -215.19705 0.10712396 -0.27295226 0.16620899 0.42811516 -215.19705 0 751900 -215.19705 -215.19705 0.25841461 0.45077174 0.35083857 -0.026366466 -215.19705 0 752000 -215.19705 -215.19705 -0.0081026064 -0.018859668 0.0059738568 -0.011422008 -215.19705 0 752100 -215.19705 -215.19705 1.9423738e-05 3.0360072e-05 4.6308411e-05 -1.8397269e-05 -215.19705 0 752200 -215.19705 -215.19705 1.5605734e-05 1.1014248e-05 5.999406e-06 2.9803549e-05 -215.19705 0 752300 -215.19705 -215.19705 -9.1534319e-06 -2.4192308e-05 -1.514205e-05 1.1874062e-05 -215.19705 0 752349 -215.19705 -215.19705 -1.6103293e-05 7.0188886e-06 -3.8891532e-05 -1.6437235e-05 -215.19705 0 Loop time of 29.6174 on 1 procs for 715 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.196653757 -215.197053391 -215.197053391 Force two-norm initial, final = 0.271387 1.34029e-07 Force max component initial, final = 0.20256 1.21054e-07 Final line search alpha, max atom move = 1 1.21054e-07 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.069 | 27.069 | 27.069 | 0.0 | 91.39 Neigh | 0.7349 | 0.7349 | 0.7349 | 0.0 | 2.48 Comm | 0.7642 | 0.7642 | 0.7642 | 0.0 | 2.58 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.00 Modify | 0.0019259 | 0.0019259 | 0.0019259 | 0.0 | 0.01 Other | | 1.047 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752349 -215.1517 -215.1517 19.325559 -2.1119303 -45.030403 105.11901 -215.1517 0 752400 -215.15261 -215.15261 5.7356786 6.1936868 1.2104417 9.8029074 -215.15261 0 752500 -215.15266 -215.15266 0.23658076 0.14371326 0.3338574 0.23217163 -215.15266 0 752600 -215.15266 -215.15266 -0.063322787 0.092389451 -0.1427641 -0.13959371 -215.15266 0 752700 -215.15266 -215.15266 0.0019880457 0.0035400217 0.0024685838 -4.4468237e-05 -215.15266 0 752774 -215.15266 -215.15266 6.0866353e-06 -0.00013583639 0.00011520507 3.8891226e-05 -215.15266 0 Loop time of 18.0234 on 1 procs for 425 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.15169854 -215.152661483 -215.152661483 Force two-norm initial, final = 0.363048 1.39483e-06 Force max component initial, final = 0.32713 4.22788e-07 Final line search alpha, max atom move = 1 4.22788e-07 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.015 | 16.015 | 16.015 | 0.0 | 88.86 Neigh | 0.90284 | 0.90284 | 0.90284 | 0.0 | 5.01 Comm | 0.44038 | 0.44038 | 0.44038 | 0.0 | 2.44 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0012457 | 0.0012457 | 0.0012457 | 0.0 | 0.01 Other | | 0.6638 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74930 ave 74930 max 74930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74930 Ave neighs/atom = 645.948 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752774 -215.09275 -215.09275 25.709928 -25.756793 -37.571322 140.4579 -215.09275 0 752800 -215.0942 -215.0942 11.768233 20.248263 27.674298 -12.61786 -215.0942 0 752900 -215.0944 -215.0944 0.35201853 0.27343485 1.2063866 -0.42376582 -215.0944 0 753000 -215.0944 -215.0944 0.20274368 0.38197152 0.27301913 -0.046759609 -215.0944 0 753100 -215.0944 -215.0944 0.30095726 0.11829605 -0.06780141 0.85237713 -215.0944 0 753200 -215.0944 -215.0944 0.019183423 0.012590635 -0.026849628 0.071809261 -215.0944 0 753300 -215.0944 -215.0944 0.20214447 0.30615844 -0.22535848 0.52563346 -215.0944 0 753400 -215.0944 -215.0944 0.016679282 -0.0070988268 0.012660986 0.044475685 -215.0944 0 753500 -215.0944 -215.0944 -0.00048860308 -0.0022577453 0.001141672 -0.0003497359 -215.0944 0 753600 -215.0944 -215.0944 -0.0022075101 -0.0014670223 -0.0025881083 -0.0025673997 -215.0944 0 753623 -215.0944 -215.0944 -0.00067147428 -0.00068843077 -0.00067090217 -0.0006550899 -215.0944 0 Loop time of 35.1956 on 1 procs for 849 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.092754238 -215.094403223 -215.094403223 Force two-norm initial, final = 0.469212 3.62665e-06 Force max component initial, final = 0.437158 2.1433e-06 Final line search alpha, max atom move = 1 2.1433e-06 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.494 | 32.494 | 32.494 | 0.0 | 92.33 Neigh | 0.95015 | 0.95015 | 0.95015 | 0.0 | 2.70 Comm | 0.56014 | 0.56014 | 0.56014 | 0.0 | 1.59 Output | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.00 Modify | 0.002218 | 0.002218 | 0.002218 | 0.0 | 0.01 Other | | 1.188 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753623 -215.02367 -215.02367 30.653768 -46.048964 -30.129869 168.14014 -215.02367 0 753700 -215.0259 -215.0259 -2.7145446 1.5445438 -2.307934 -7.3802436 -215.0259 0 753800 -215.02596 -215.02596 0.014871408 -0.24599483 0.156031 0.13457805 -215.02596 0 753900 -215.02596 -215.02596 0.14659388 0.08221764 0.24828557 0.10927844 -215.02596 0 754000 -215.02596 -215.02596 0.012582233 0.0017400464 0.015959832 0.02004682 -215.02596 0 754099 -215.02596 -215.02596 -8.016504e-05 9.4689295e-05 -0.00033781636 2.6319435e-06 -215.02596 0 Loop time of 20.4202 on 1 procs for 476 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.023673992 -215.025963875 -215.025963875 Force two-norm initial, final = 0.562023 6.39567e-06 Force max component initial, final = 0.523402 1.42309e-06 Final line search alpha, max atom move = 1 1.42309e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.953 | 17.953 | 17.953 | 0.0 | 87.92 Neigh | 1.1714 | 1.1714 | 1.1714 | 0.0 | 5.74 Comm | 0.48196 | 0.48196 | 0.48196 | 0.0 | 2.36 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.021549 | 0.021549 | 0.021549 | 0.0 | 0.11 Other | | 0.7921 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 102 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754099 -214.94891 -214.94891 33.257808 -62.112975 -23.483565 185.36996 -214.94891 0 754100 -214.94911 -214.94911 -21.417685 -28.044871 -14.942852 -21.265334 -214.94911 0 754200 -214.95151 -214.95151 2.3591706 5.7303624 -1.1242798 2.4714292 -214.95151 0 754300 -214.9516 -214.9516 -0.15585159 -0.249324 -0.26694109 0.048710317 -214.9516 0 754400 -214.9516 -214.9516 0.0099053288 0.023185391 -0.0035683613 0.010098957 -214.9516 0 754500 -214.9516 -214.9516 -0.091844278 -0.090861413 -0.071327051 -0.11334437 -214.9516 0 754559 -214.9516 -214.9516 -0.00072636864 -0.00010859009 -0.0014896789 -0.00058083692 -214.9516 0 Loop time of 20.1205 on 1 procs for 460 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.948908299 -214.951604639 -214.951604639 Force two-norm initial, final = 0.625238 1.5061e-05 Force max component initial, final = 0.577156 4.63915e-06 Final line search alpha, max atom move = 1 4.63915e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.786 | 17.786 | 17.786 | 0.0 | 88.40 Neigh | 1.4023 | 1.4023 | 1.4023 | 0.0 | 6.97 Comm | 0.2438 | 0.2438 | 0.2438 | 0.0 | 1.21 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.001296 | 0.001296 | 0.001296 | 0.0 | 0.01 Other | | 0.687 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 130 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754559 -214.8727 -214.8727 34.735803 -71.697382 -17.524531 193.42932 -214.8727 0 754600 -214.87535 -214.87535 -32.301117 -28.986045 -21.163334 -46.753972 -214.87535 0 754700 -214.87553 -214.87553 0.91566399 -0.017208591 -0.03260616 2.7968067 -214.87553 0 754800 -214.87553 -214.87553 0.26296738 0.27396588 0.28223756 0.2326987 -214.87553 0 754900 -214.87553 -214.87553 0.0093758915 0.0072931883 0.0092986756 0.011535811 -214.87553 0 755000 -214.87553 -214.87553 2.538319e-05 3.1584916e-05 3.7708002e-05 6.8566511e-06 -214.87553 0 755100 -214.87553 -214.87553 -2.1160618e-08 -5.6782503e-08 -1.4698888e-07 1.4028953e-07 -214.87553 0 755166 -214.87553 -214.87553 -2.5629383e-09 -8.3359278e-10 -2.4536714e-09 -4.4015506e-09 -214.87553 0 Loop time of 25.3525 on 1 procs for 607 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.872702541 -214.875529367 -214.875529367 Force two-norm initial, final = 0.657019 2.9395e-11 Force max component initial, final = 0.602387 1.37043e-11 Final line search alpha, max atom move = 1 1.37043e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.956 | 22.956 | 22.956 | 0.0 | 90.55 Neigh | 0.87676 | 0.87676 | 0.87676 | 0.0 | 3.46 Comm | 0.52143 | 0.52143 | 0.52143 | 0.0 | 2.06 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.0016525 | 0.0016525 | 0.0016525 | 0.0 | 0.01 Other | | 0.9967 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75018 ave 75018 max 75018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75018 Ave neighs/atom = 646.707 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755166 -214.85602 -214.85602 8.5912158 -1.2883859 -21.302953 48.364987 -214.85602 0 755200 -214.85617 -214.85617 0.29315418 0.47868579 -2.9573703 3.3581471 -214.85617 0 755300 -214.8562 -214.8562 -0.35975032 0.96544143 -1.1645719 -0.8801205 -214.8562 0 755400 -214.8562 -214.8562 -0.12202969 -0.47098018 -0.18676377 0.29165487 -214.8562 0 755500 -214.8562 -214.8562 -0.098953864 -0.30192246 -0.030947203 0.036008068 -214.8562 0 755600 -214.8562 -214.8562 0.0090727421 -0.040402997 -0.10326388 0.1708851 -214.8562 0 755700 -214.8562 -214.8562 0.075220181 0.027332753 0.12851253 0.069815262 -214.8562 0 755761 -214.8562 -214.8562 -0.015567794 -0.0024884157 -0.02280054 -0.021414425 -214.8562 0 Loop time of 24.5303 on 1 procs for 595 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.856022394 -214.856201427 -214.856201427 Force two-norm initial, final = 0.167648 0.000101081 Force max component initial, final = 0.150658 7.10329e-05 Final line search alpha, max atom move = 1 7.10329e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.606 | 22.606 | 22.606 | 0.0 | 92.16 Neigh | 0.58036 | 0.58036 | 0.58036 | 0.0 | 2.37 Comm | 0.41834 | 0.41834 | 0.41834 | 0.0 | 1.71 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0015903 | 0.0015903 | 0.0015903 | 0.0 | 0.01 Other | | 0.9235 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75034 ave 75034 max 75034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75034 Ave neighs/atom = 646.845 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 : 755761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755761 -214.77725 -214.77725 34.71202 -75.5186 -16.273899 195.92856 -214.77725 0 755800 -214.77985 -214.77985 0.7406289 -7.4686285 6.6339449 3.0565703 -214.77985 0 755900 -214.78005 -214.78005 1.561722 0.62158755 2.904176 1.1594024 -214.78005 0 756000 -214.78006 -214.78006 -0.032984501 0.23177441 -0.23599387 -0.094734043 -214.78006 0 756100 -214.78006 -214.78006 0.10387084 0.065350115 0.2254053 0.020857107 -214.78006 0 756200 -214.78006 -214.78006 -0.0022859747 0.0010979972 -0.00048456354 -0.0074713578 -214.78006 0 756300 -214.78006 -214.78006 -0.0045526344 -0.0063712647 -0.0035608052 -0.0037258332 -214.78006 0 756400 -214.78006 -214.78006 -0.00036484029 -0.0010941517 -0.00044659911 0.00044622991 -214.78006 0 756500 -214.78006 -214.78006 9.0517766e-07 1.0961988e-06 1.1354682e-06 4.8386603e-07 -214.78006 0 756535 -214.78006 -214.78006 -2.0890225e-08 5.145634e-08 7.5072271e-08 -1.8919929e-07 -214.78006 0 Loop time of 32.4624 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -214.777247539 -214.780061713 -214.780061713 Force two-norm initial, final = 0.668306 1.16566e-09 Force max component initial, final = 0.610359 5.89271e-10 Final line search alpha, max atom move = 0.5 2.94636e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.292 | 29.292 | 29.292 | 0.0 | 90.23 Neigh | 1.2424 | 1.2424 | 1.2424 | 0.0 | 3.83 Comm | 0.60481 | 0.60481 | 0.60481 | 0.0 | 1.86 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.0020654 | 0.0020654 | 0.0020654 | 0.0 | 0.01 Other | | 1.321 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 108 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756535 -214.70729 -214.70729 32.395964 -74.419822 -11.824571 183.43228 -214.70729 0 756600 -214.70961 -214.70961 -3.3199957 -3.9835358 -6.9603172 0.98386594 -214.70961 0 756700 -214.70969 -214.70969 -0.5610371 0.26278615 -1.272569 -0.67332846 -214.70969 0 756800 -214.70969 -214.70969 0.13567369 0.056174917 0.40179448 -0.050948331 -214.70969 0 756900 -214.70969 -214.70969 0.034352225 0.0059735683 -0.10381952 0.20090263 -214.70969 0 757000 -214.70969 -214.70969 0.01343446 0.011945787 0.024227221 0.0041303715 -214.70969 0 757100 -214.70969 -214.70969 0.00010530643 0.0004330711 0.0010896643 -0.0012068161 -214.70969 0 757200 -214.70969 -214.70969 -2.1788198e-06 3.0279548e-05 -1.7814081e-05 -1.9001926e-05 -214.70969 0 757300 -214.70969 -214.70969 4.8610599e-09 2.5581653e-08 -1.6134785e-07 1.5034938e-07 -214.70969 0 757400 -214.70969 -214.70969 8.4655045e-09 1.204618e-08 8.1995285e-09 5.1508056e-09 -214.70969 0 757500 -214.70969 -214.70969 3.2145002e-09 2.8578966e-09 3.3343134e-09 3.4512907e-09 -214.70969 0 757536 -214.70969 -214.70969 -1.0798391e-09 -6.9150766e-10 -6.6129032e-10 -1.8867194e-09 -214.70969 0 Loop time of 40.8844 on 1 procs for 1001 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.707288867 -214.709691084 -214.709691084 Force two-norm initial, final = 0.629065 1.0831e-11 Force max component initial, final = 0.571577 5.87796e-12 Final line search alpha, max atom move = 1 5.87796e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.079 | 38.079 | 38.079 | 0.0 | 93.14 Neigh | 0.60311 | 0.60311 | 0.60311 | 0.0 | 1.48 Comm | 0.64696 | 0.64696 | 0.64696 | 0.0 | 1.58 Output | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.00 Modify | 0.022915 | 0.022915 | 0.022915 | 0.0 | 0.06 Other | | 1.531 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757536 -214.64561 -214.64561 28.850989 -68.749367 -8.3846917 163.68703 -214.64561 0 757600 -214.6474 -214.6474 0.38874848 1.0413352 -4.2810569 4.4059671 -214.6474 0 757700 -214.64748 -214.64748 0.16859381 -0.086047767 0.35649045 0.23533875 -214.64748 0 757800 -214.64748 -214.64748 0.24123416 0.04453767 0.58864093 0.090523883 -214.64748 0 757900 -214.64748 -214.64748 -0.00086716068 0.025193776 -0.06377545 0.035980191 -214.64748 0 758000 -214.64748 -214.64748 0.0027640586 0.029681872 0.018105531 -0.039495227 -214.64748 0 758100 -214.64748 -214.64748 0.0003932606 0.00016748606 0.001714831 -0.00070253524 -214.64748 0 758200 -214.64748 -214.64748 4.7231268e-05 0.00018923582 -4.4332407e-05 -3.2096093e-06 -214.64748 0 758264 -214.64748 -214.64748 -6.7435592e-08 -6.8146667e-08 -2.8679796e-08 -1.0548031e-07 -214.64748 0 Loop time of 30.1464 on 1 procs for 728 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -214.645605065 -214.647482375 -214.647482375 Force two-norm initial, final = 0.563683 3.95279e-09 Force max component initial, final = 0.510175 1.00559e-09 Final line search alpha, max atom move = 0.5 5.02794e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.716 | 27.716 | 27.716 | 0.0 | 91.94 Neigh | 0.82336 | 0.82336 | 0.82336 | 0.0 | 2.73 Comm | 0.62396 | 0.62396 | 0.62396 | 0.0 | 2.07 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.001899 | 0.001899 | 0.001899 | 0.0 | 0.01 Other | | 0.9807 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 Neighbor list builds = 76 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758264 -214.59395 -214.59395 24.093878 -59.87551 -5.8008865 137.95803 -214.59395 0 758300 -214.5952 -214.5952 -13.426106 -13.148854 -22.791634 -4.3378306 -214.5952 0 758400 -214.59527 -214.59527 -1.2379652 -0.33305684 -1.983437 -1.3974016 -214.59527 0 758500 -214.59527 -214.59527 -0.078712895 0.33560706 -0.266676 -0.30506975 -214.59527 0 758600 -214.59527 -214.59527 -0.041457171 -0.051531283 -0.073520153 0.00067992263 -214.59527 0 758700 -214.59527 -214.59527 0.01043622 0.0025770324 0.016549755 0.012181872 -214.59527 0 758752 -214.59527 -214.59527 -0.0003794686 -0.00020162093 -0.00041602716 -0.0005207577 -214.59527 0 Loop time of 20.4656 on 1 procs for 488 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.59394814 -214.595267398 -214.595267398 Force two-norm initial, final = 0.477263 2.18406e-06 Force max component initial, final = 0.43008 1.62325e-06 Final line search alpha, max atom move = 1 1.62325e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.713 | 18.713 | 18.713 | 0.0 | 91.44 Neigh | 0.76245 | 0.76245 | 0.76245 | 0.0 | 3.73 Comm | 0.31166 | 0.31166 | 0.31166 | 0.0 | 1.52 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.001368 | 0.001368 | 0.001368 | 0.0 | 0.01 Other | | 0.6765 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758752 -214.55356 -214.55356 19.193753 -47.620863 -3.5610807 108.7632 -214.55356 0 758800 -214.55434 -214.55434 -2.6694386 4.8424471 -10.787844 -2.062919 -214.55434 0 758900 -214.55436 -214.55436 -0.30634688 -0.23433849 -0.75677301 0.072070852 -214.55436 0 759000 -214.55437 -214.55437 -0.17073527 0.23295827 -0.22861789 -0.5165462 -214.55437 0 759100 -214.55437 -214.55437 -0.24125003 -0.63855238 -0.1933805 0.10818279 -214.55437 0 759200 -214.55437 -214.55437 -0.47547603 -0.65667258 -0.41591202 -0.35384349 -214.55437 0 759300 -214.55437 -214.55437 0.26659059 0.27342974 0.3705874 0.15575463 -214.55437 0 759400 -214.55437 -214.55437 0.1257411 0.23567482 0.1668388 -0.025290319 -214.55437 0 759500 -214.55437 -214.55437 0.008969705 0.053928551 -0.038930415 0.011910979 -214.55437 0 759600 -214.55437 -214.55437 0.0060831861 0.011294006 0.0060763126 0.00087924035 -214.55437 0 759700 -214.55437 -214.55437 1.4822653e-05 8.4242525e-07 3.8770269e-05 4.8552658e-06 -214.55437 0 759800 -214.55437 -214.55437 1.4290351e-05 0.00016948478 -9.7658739e-05 -2.8954992e-05 -214.55437 0 759897 -214.55437 -214.55437 8.474293e-09 -1.3059605e-07 -1.6739916e-08 1.7275884e-07 -214.55437 0 Loop time of 46.6835 on 1 procs for 1145 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.553557502 -214.554368323 -214.554368323 Force two-norm initial, final = 0.376653 6.8033e-10 Force max component initial, final = 0.33913 5.38625e-10 Final line search alpha, max atom move = 1 5.38625e-10 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.166 | 43.166 | 43.166 | 0.0 | 92.46 Neigh | 0.68981 | 0.68981 | 0.68981 | 0.0 | 1.48 Comm | 0.70905 | 0.70905 | 0.70905 | 0.0 | 1.52 Output | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.00 Modify | 0.039837 | 0.039837 | 0.039837 | 0.0 | 0.09 Other | | 2.079 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74702 ave 74702 max 74702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74702 Ave neighs/atom = 643.983 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759897 -214.52528 -214.52528 13.443502 -33.804004 -2.235974 76.370485 -214.52528 0 759900 -214.52534 -214.52534 -9.2285136 12.474164 -55.073771 14.914066 -214.52534 0 760000 -214.52568 -214.52568 -1.2576667 -0.95992553 -0.99329868 -1.819776 -214.52568 0 760100 -214.52568 -214.52568 -0.15915933 -0.36458719 0.071805025 -0.18469582 -214.52568 0 760200 -214.52568 -214.52568 0.02482455 0.0043898217 0.17693106 -0.10684723 -214.52568 0 760300 -214.52568 -214.52568 0.030987248 0.020025535 0.029378792 0.043557418 -214.52568 0 760400 -214.52568 -214.52568 -0.0074537765 -0.031616774 0.012888514 -0.0036330696 -214.52568 0 760449 -214.52568 -214.52568 -0.00128642 0.00078903296 0.0020834383 -0.0067317312 -214.52568 0 Loop time of 22.8639 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.5252793 -214.525680543 -214.525680543 Force two-norm initial, final = 0.264939 3.0823e-05 Force max component initial, final = 0.238164 2.09919e-05 Final line search alpha, max atom move = 1 2.09919e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.987 | 20.987 | 20.987 | 0.0 | 91.79 Neigh | 0.63111 | 0.63111 | 0.63111 | 0.0 | 2.76 Comm | 0.39468 | 0.39468 | 0.39468 | 0.0 | 1.73 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0015132 | 0.0015132 | 0.0015132 | 0.0 | 0.01 Other | | 0.8492 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74682 ave 74682 max 74682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74682 Ave neighs/atom = 643.81 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 : 760449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760449 -214.50965 -214.50965 7.4755973 -18.753538 -1.0708862 42.251216 -214.50965 0 760500 -214.50978 -214.50978 -1.7824189 -4.3409831 0.60528258 -1.6115562 -214.50978 0 760600 -214.50978 -214.50978 -0.068632561 -0.10318117 -0.019365821 -0.08335069 -214.50978 0 760700 -214.50978 -214.50978 -0.009195592 0.002091027 -0.012958354 -0.016719449 -214.50978 0 760800 -214.50978 -214.50978 -0.010435841 -0.019344319 -0.0012887767 -0.010674426 -214.50978 0 760900 -214.50978 -214.50978 -0.00026544074 -0.0003562864 -0.00029661991 -0.00014341591 -214.50978 0 761000 -214.50978 -214.50978 -3.0739893e-06 -3.4235414e-05 3.7179917e-05 -1.2166471e-05 -214.50978 0 761089 -214.50978 -214.50978 6.3932258e-07 2.1937525e-07 1.0952184e-06 6.0337405e-07 -214.50978 0 Loop time of 25.8796 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.509654525 -214.509781664 -214.509781664 Force two-norm initial, final = 0.146716 4.08375e-09 Force max component initial, final = 0.131776 3.41599e-09 Final line search alpha, max atom move = 1 3.41599e-09 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.401 | 24.401 | 24.401 | 0.0 | 94.29 Neigh | 0.19869 | 0.19869 | 0.19869 | 0.0 | 0.77 Comm | 0.24005 | 0.24005 | 0.24005 | 0.0 | 0.93 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.0018187 | 0.0018187 | 0.0018187 | 0.0 | 0.01 Other | | 1.037 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74662 ave 74662 max 74662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74662 Ave neighs/atom = 643.638 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 : 761089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761089 -214.50697 -214.50697 1.2460722 -3.5386227 -0.090299454 7.3671386 -214.50697 0 761100 -214.50698 -214.50698 0.079264433 -1.3788967 -0.15971179 1.7764018 -214.50698 0 761200 -214.50698 -214.50698 -0.054405719 -0.11617372 -0.31614528 0.26910184 -214.50698 0 761300 -214.50698 -214.50698 0.087201082 0.091991854 0.10231653 0.067294861 -214.50698 0 761400 -214.50698 -214.50698 -0.03883655 0.25621087 -0.14150565 -0.23121487 -214.50698 0 761500 -214.50698 -214.50698 0.00056304721 0.00073776472 0.00072312816 0.00022824875 -214.50698 0 761600 -214.50698 -214.50698 7.6875365e-06 2.4685072e-05 -4.7198321e-06 3.0973694e-06 -214.50698 0 761700 -214.50698 -214.50698 1.2689004e-07 1.2116066e-07 1.309528e-07 1.2855664e-07 -214.50698 0 761800 -214.50698 -214.50698 -3.4381656e-09 1.4625759e-09 -1.9479705e-09 -9.8291023e-09 -214.50698 0 761881 -214.50698 -214.50698 2.3249785e-10 2.2307335e-09 1.3248316e-10 -1.6657231e-09 -214.50698 0 Loop time of 31.9211 on 1 procs for 792 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.50697276 -214.506982842 -214.506982842 Force two-norm initial, final = 0.0266077 9.24979e-12 Force max component initial, final = 0.0229786 6.95796e-12 Final line search alpha, max atom move = 1 6.95796e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.809 | 29.809 | 29.809 | 0.0 | 93.38 Neigh | 0.07309 | 0.07309 | 0.07309 | 0.0 | 0.23 Comm | 0.5888 | 0.5888 | 0.5888 | 0.0 | 1.84 Output | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.00 Modify | 0.0021486 | 0.0021486 | 0.0021486 | 0.0 | 0.01 Other | | 1.448 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74650 ave 74650 max 74650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74650 Ave neighs/atom = 643.534 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 : 761881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761881 -214.51727 -214.51727 -4.7038531 12.070331 0.94756141 -27.129452 -214.51727 0 761900 -214.51732 -214.51732 6.0265876 10.534428 4.8759608 2.669374 -214.51732 0 762000 -214.51733 -214.51733 -0.06959318 0.098235674 0.28485037 -0.59186558 -214.51733 0 762100 -214.51733 -214.51733 0.059587688 0.03095317 0.11036365 0.037446246 -214.51733 0 762200 -214.51733 -214.51733 0.00029037543 -4.6803058e-05 -9.7410375e-06 0.00092767038 -214.51733 0 762277 -214.51733 -214.51733 -5.6277623e-06 1.9845326e-07 -9.4510713e-06 -7.6306689e-06 -214.51733 0 Loop time of 16.1368 on 1 procs for 396 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.517270516 -214.517327479 -214.517327479 Force two-norm initial, final = 0.0943822 2.08277e-07 Force max component initial, final = 0.0846196 4.57933e-08 Final line search alpha, max atom move = 1 4.57933e-08 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.146 | 15.146 | 15.146 | 0.0 | 93.86 Neigh | 0.16245 | 0.16245 | 0.16245 | 0.0 | 1.01 Comm | 0.27795 | 0.27795 | 0.27795 | 0.0 | 1.72 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.00 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.01 Other | | 0.5487 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74630 ave 74630 max 74630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74630 Ave neighs/atom = 643.362 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 : 762277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762277 -214.54038 -214.54038 -10.646394 26.97432 1.9207455 -60.834248 -214.54038 0 762300 -214.54061 -214.54061 1.5148189 3.7420259 -0.44847109 1.2509017 -214.54061 0 762400 -214.54063 -214.54063 -0.48804215 -0.16132827 -0.045164781 -1.2576334 -214.54063 0 762500 -214.54063 -214.54063 -0.19095475 -0.015557502 0.02221218 -0.57951893 -214.54063 0 762600 -214.54063 -214.54063 -0.48377703 -0.38215371 -0.27497695 -0.79420044 -214.54063 0 762700 -214.54064 -214.54064 0.097461207 0.11680805 0.02621504 0.14936053 -214.54064 0 762800 -214.54064 -214.54064 -0.0051959506 0.017738224 -0.046531257 0.013205182 -214.54064 0 762900 -214.54064 -214.54064 -0.0035997194 -0.021608421 -0.0195973 0.030406563 -214.54064 0 763000 -214.54064 -214.54064 -5.9676738e-06 -0.0004474025 0.00030538444 0.00012411504 -214.54064 0 763100 -214.54064 -214.54064 -1.4583148e-05 -1.5037629e-05 -1.0472177e-05 -1.8239639e-05 -214.54064 0 763200 -214.54064 -214.54064 2.8083364e-08 -8.7858465e-07 7.9708123e-08 8.8312662e-07 -214.54064 0 763300 -214.54064 -214.54064 -3.1372297e-10 -2.1603338e-09 -1.4416004e-09 2.6607652e-09 -214.54064 0 763400 -214.54064 -214.54064 3.2812106e-09 2.9779062e-09 3.7155782e-09 3.1501473e-09 -214.54064 0 763412 -214.54064 -214.54064 1.38516e-09 -1.3435028e-09 2.3166704e-09 3.1823124e-09 -214.54064 0 Loop time of 45.9157 on 1 procs for 1135 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.540376431 -214.540638937 -214.540638937 Force two-norm initial, final = 0.211135 1.31945e-11 Force max component initial, final = 0.189741 9.92605e-12 Final line search alpha, max atom move = 1 9.92605e-12 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.196 | 43.196 | 43.196 | 0.0 | 94.08 Neigh | 0.32517 | 0.32517 | 0.32517 | 0.0 | 0.71 Comm | 0.77227 | 0.77227 | 0.77227 | 0.0 | 1.68 Output | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.00 Modify | 0.0028841 | 0.0028841 | 0.0028841 | 0.0 | 0.01 Other | | 1.619 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74650 ave 74650 max 74650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74650 Ave neighs/atom = 643.534 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 : 763412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763412 -214.57585 -214.57585 -15.99718 40.582996 3.4831897 -92.057726 -214.57585 0 763500 -214.57645 -214.57645 0.23222511 -1.5263657 0.6977574 1.5252837 -214.57645 0 763600 -214.57646 -214.57646 0.12161592 0.17604042 -0.0056188427 0.19442618 -214.57646 0 763700 -214.57646 -214.57646 -0.17127043 -0.41307743 -0.091361204 -0.0093726461 -214.57646 0 763800 -214.57646 -214.57646 -0.054651305 -0.046068507 -0.059265816 -0.058619593 -214.57646 0 763895 -214.57646 -214.57646 -0.0012499273 0.0038738881 -0.011771328 0.0041476578 -214.57646 0 Loop time of 19.8243 on 1 procs for 483 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.575851539 -214.576457656 -214.576457656 Force two-norm initial, final = 0.319244 4.14011e-05 Force max component initial, final = 0.287101 3.67081e-05 Final line search alpha, max atom move = 1 3.67081e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.308 | 18.308 | 18.308 | 0.0 | 92.35 Neigh | 0.38992 | 0.38992 | 0.38992 | 0.0 | 1.97 Comm | 0.4329 | 0.4329 | 0.4329 | 0.0 | 2.18 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.021709 | 0.021709 | 0.021709 | 0.0 | 0.11 Other | | 0.6713 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74702 ave 74702 max 74702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74702 Ave neighs/atom = 643.983 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 : 763895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763895 -214.62296 -214.62296 -21.602142 52.135102 4.7600943 -121.70162 -214.62296 0 763900 -214.62363 -214.62363 -20.871211 16.486679 -49.549 -29.551311 -214.62363 0 764000 -214.624 -214.624 -0.14738289 -0.7738788 -0.3151425 0.64687262 -214.624 0 764100 -214.62402 -214.62402 -0.39826783 -0.58259571 -1.6848188 1.072611 -214.62402 0 764200 -214.62402 -214.62402 0.42195804 0.83663976 0.10711829 0.32211608 -214.62402 0 764300 -214.62402 -214.62402 0.00041940293 -0.082567119 0.07353318 0.010292148 -214.62402 0 764400 -214.62402 -214.62402 -0.055755496 -0.11226637 -0.045375731 -0.0096243884 -214.62402 0 764500 -214.62402 -214.62402 -0.06450323 -0.035237986 -0.057196151 -0.10107555 -214.62402 0 764600 -214.62402 -214.62402 -0.035771104 -0.039241032 -0.036216609 -0.03185567 -214.62402 0 764700 -214.62402 -214.62402 -0.0026235545 0.0045356031 0.016283738 -0.028690005 -214.62402 0 764800 -214.62402 -214.62402 -0.00017067533 0.0015041378 -0.0018807017 -0.00013546211 -214.62402 0 764900 -214.62402 -214.62402 -5.6689964e-06 -1.5929683e-05 -5.639737e-06 4.5624303e-06 -214.62402 0 764989 -214.62402 -214.62402 -1.3842644e-07 5.0812652e-06 6.474147e-06 -1.1970691e-05 -214.62402 0 Loop time of 45.3814 on 1 procs for 1094 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.622959077 -214.624022806 -214.624022806 Force two-norm initial, final = 0.420084 4.55216e-08 Force max component initial, final = 0.379501 3.7332e-08 Final line search alpha, max atom move = 1 3.7332e-08 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.461 | 41.461 | 41.461 | 0.0 | 91.36 Neigh | 1.3925 | 1.3925 | 1.3925 | 0.0 | 3.07 Comm | 0.63224 | 0.63224 | 0.63224 | 0.0 | 1.39 Output | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.00 Modify | 0.043731 | 0.043731 | 0.043731 | 0.0 | 0.10 Other | | 1.851 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 Neighbor list builds = 117 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764989 -214.68063 -214.68063 -25.807488 61.731959 7.1347201 -146.28914 -214.68063 0 765000 -214.68188 -214.68188 -14.725811 -27.177208 -13.14448 -3.8557445 -214.68188 0 765100 -214.68219 -214.68219 -3.9883748 2.3389519 -4.3276096 -9.9764668 -214.68219 0 765200 -214.68221 -214.68221 -0.11132259 -0.19938482 0.041299191 -0.17588215 -214.68221 0 765300 -214.68221 -214.68221 -0.068005574 -0.16593365 -0.08662993 0.048546855 -214.68221 0 765400 -214.68221 -214.68221 -0.0084881599 -0.0075676377 -0.0018438653 -0.016052977 -214.68221 0 765429 -214.68221 -214.68221 -0.010775214 -0.010091814 -0.035737509 0.013503681 -214.68221 0 Loop time of 18.8653 on 1 procs for 440 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.680628722 -214.682206997 -214.682206997 Force two-norm initial, final = 0.504062 0.000126651 Force max component initial, final = 0.456091 0.000111404 Final line search alpha, max atom move = 1 0.000111404 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.54 | 16.54 | 16.54 | 0.0 | 87.67 Neigh | 1.0727 | 1.0727 | 1.0727 | 0.0 | 5.69 Comm | 0.30189 | 0.30189 | 0.30189 | 0.0 | 1.60 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.017438 | 0.017438 | 0.017438 | 0.0 | 0.09 Other | | 0.9334 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 Neighbor list builds = 94 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765429 -214.74731 -214.74731 -29.408623 68.568581 9.9359268 -166.73038 -214.74731 0 765500 -214.74931 -214.74931 5.557296 7.4223337 3.9509007 5.2986535 -214.74931 0 765600 -214.74938 -214.74938 0.49653301 4.4982887 -0.4885175 -2.5201722 -214.74938 0 765700 -214.7494 -214.7494 -1.462648 -1.2175072 -3.2471317 0.076694989 -214.7494 0 765800 -214.74941 -214.74941 -0.079867372 -0.20025869 -0.33008274 0.29073931 -214.74941 0 765900 -214.74941 -214.74941 0.0086391189 -0.060026427 0.1060662 -0.020122415 -214.74941 0 766000 -214.74941 -214.74941 -0.00038843243 -0.0036643036 -0.0088630166 0.011362023 -214.74941 0 766100 -214.74941 -214.74941 -0.00095268242 0.00051413992 -0.0019228978 -0.0014492894 -214.74941 0 766154 -214.74941 -214.74941 3.0622807e-05 -0.00033447694 0.00041211549 1.4229877e-05 -214.74941 0 Loop time of 32.3306 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.747314393 -214.749409363 -214.749409363 Force two-norm initial, final = 0.572644 4.19871e-06 Force max component initial, final = 0.519711 1.28438e-06 Final line search alpha, max atom move = 1 1.28438e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.493 | 27.493 | 27.493 | 0.0 | 85.04 Neigh | 3.028 | 3.028 | 3.028 | 0.0 | 9.37 Comm | 0.67185 | 0.67185 | 0.67185 | 0.0 | 2.08 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.0019853 | 0.0019853 | 0.0019853 | 0.0 | 0.01 Other | | 1.135 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 248 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766154 -214.82094 -214.82094 -32.071964 71.073044 13.599767 -180.8887 -214.82094 0 766200 -214.82332 -214.82332 7.341943 -8.254275 22.017399 8.2627053 -214.82332 0 766300 -214.82347 -214.82347 0.26522941 -1.1100759 0.55211991 1.3536442 -214.82347 0 766400 -214.82348 -214.82348 -0.035699544 7.5476788e-05 -0.051035839 -0.056138269 -214.82348 0 766500 -214.82348 -214.82348 -0.024663599 -0.0209025 -0.012670277 -0.04041802 -214.82348 0 766600 -214.82348 -214.82348 -0.010434694 0.0012785114 -0.023916401 -0.0086661921 -214.82348 0 766700 -214.82348 -214.82348 -4.391668e-05 -0.00015966093 -1.2813353e-05 4.0724245e-05 -214.82348 0 766800 -214.82348 -214.82348 -6.8975627e-08 -2.6040532e-07 -1.1065721e-06 1.1600505e-06 -214.82348 0 766822 -214.82348 -214.82348 -1.4746265e-07 -5.5993475e-08 -2.7815384e-07 -1.0824063e-07 -214.82348 0 Loop time of 28.023 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.820937423 -214.823475668 -214.823475668 Force two-norm initial, final = 0.618065 1.21424e-09 Force max component initial, final = 0.563711 8.66661e-10 Final line search alpha, max atom move = 1 8.66661e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.544 | 25.544 | 25.544 | 0.0 | 91.15 Neigh | 0.99067 | 0.99067 | 0.99067 | 0.0 | 3.54 Comm | 0.52986 | 0.52986 | 0.52986 | 0.0 | 1.89 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.022166 | 0.022166 | 0.022166 | 0.0 | 0.08 Other | | 0.9356 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74990 ave 74990 max 74990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74990 Ave neighs/atom = 646.466 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766822 -214.8988 -214.8988 -33.422566 69.425508 18.248194 -187.9414 -214.8988 0 766900 -214.90156 -214.90156 1.486626 7.2635528 5.7048901 -8.508565 -214.90156 0 767000 -214.90162 -214.90162 -0.078409992 0.005317007 -0.12287935 -0.11766764 -214.90162 0 767100 -214.90162 -214.90162 -0.074639068 0.075697405 0.11075292 -0.41036752 -214.90162 0 767200 -214.90162 -214.90162 -0.013984554 -0.037861573 -0.070907611 0.066815521 -214.90162 0 767300 -214.90162 -214.90162 -0.0018894669 -0.00032512601 -0.0002715843 -0.0050716904 -214.90162 0 767400 -214.90162 -214.90162 -0.021871725 -0.029566074 -0.0050377095 -0.031011393 -214.90162 0 767500 -214.90162 -214.90162 -0.00044750612 -0.00025976703 0.00020472141 -0.0012874728 -214.90162 0 767600 -214.90162 -214.90162 4.9890641e-05 5.6113949e-06 4.01036e-05 0.00010395693 -214.90162 0 767612 -214.90162 -214.90162 1.0468883e-05 -2.7640313e-05 0.00013856931 -7.9522352e-05 -214.90162 0 Loop time of 32.9923 on 1 procs for 790 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.898801809 -214.901622015 -214.901622015 Force two-norm initial, final = 0.638416 5.06408e-07 Force max component initial, final = 0.585542 4.31632e-07 Final line search alpha, max atom move = 1 4.31632e-07 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.984 | 29.984 | 29.984 | 0.0 | 90.88 Neigh | 1.0456 | 1.0456 | 1.0456 | 0.0 | 3.17 Comm | 0.72737 | 0.72737 | 0.72737 | 0.0 | 2.20 Output | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.00 Modify | 0.0021923 | 0.0021923 | 0.0021923 | 0.0 | 0.01 Other | | 1.232 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75090 ave 75090 max 75090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75090 Ave neighs/atom = 647.328 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767612 -214.97755 -214.97755 -33.614782 62.522412 23.759912 -187.12667 -214.97755 0 767700 -214.98026 -214.98026 -4.8008267 -6.8629606 -13.547551 6.0080316 -214.98026 0 767800 -214.98041 -214.98041 -0.051916546 -1.3225913 2.1838289 -1.0169873 -214.98041 0 767900 -214.98043 -214.98043 -0.0066144903 -0.74161605 0.31768131 0.40409126 -214.98043 0 768000 -214.98043 -214.98043 0.016828481 -0.19782342 0.17807949 0.070229376 -214.98043 0 768100 -214.98043 -214.98043 -0.00050781278 -0.00029342324 -0.0012738804 4.3865323e-05 -214.98043 0 768200 -214.98043 -214.98043 4.0010541e-05 8.6045662e-05 0.00011350288 -7.9516919e-05 -214.98043 0 768300 -214.98043 -214.98043 -4.9492777e-06 -3.4342981e-05 -2.0938257e-05 4.0433405e-05 -214.98043 0 768387 -214.98043 -214.98043 -1.3358685e-08 -7.9074475e-08 6.5548402e-08 -2.6549982e-08 -214.98043 0 Loop time of 33.5068 on 1 procs for 775 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -214.977554023 -214.980426991 -214.980426991 Force two-norm initial, final = 0.630802 2.2134e-09 Force max component initial, final = 0.582854 3.9901e-10 Final line search alpha, max atom move = 0.5 1.99505e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.066 | 29.066 | 29.066 | 0.0 | 86.75 Neigh | 2.3414 | 2.3414 | 2.3414 | 0.0 | 6.99 Comm | 0.85984 | 0.85984 | 0.85984 | 0.0 | 2.57 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.00 Modify | 0.0021453 | 0.0021453 | 0.0021453 | 0.0 | 0.01 Other | | 1.237 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 183 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768387 -215.05327 -215.05327 -32.147324 50.371577 30.411271 -177.22482 -215.05327 0 768400 -215.05528 -215.05528 -13.601476 -0.86832904 -31.601219 -8.3348793 -215.05528 0 768500 -215.05586 -215.05586 -7.8024244 -13.720199 -7.2056797 -2.4813943 -215.05586 0 768600 -215.05591 -215.05591 0.45205071 0.4859364 0.4331868 0.43702892 -215.05591 0 768700 -215.05591 -215.05591 -0.029886072 0.12432939 -0.12347737 -0.090510241 -215.05591 0 768800 -215.05591 -215.05591 -0.012619303 -0.0067449715 0.042045582 -0.073158519 -215.05591 0 768900 -215.05591 -215.05591 -0.0024738684 -0.010404075 -0.0035310967 0.0065135662 -215.05591 0 769000 -215.05591 -215.05591 -0.00023238614 -0.00023375532 -8.0197317e-05 -0.00038320577 -215.05591 0 769100 -215.05591 -215.05591 -1.8018451e-07 -6.9270574e-06 4.3991572e-06 1.9873467e-06 -215.05591 0 769200 -215.05591 -215.05591 3.5211555e-07 5.719044e-07 5.5289484e-07 -6.845258e-08 -215.05591 0 769237 -215.05591 -215.05591 3.3823239e-08 -6.5438225e-08 -5.0411551e-08 2.1731949e-07 -215.05591 0 Loop time of 36.0732 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 = -215.053269925 -215.05591371 -215.05591371 Force two-norm initial, final = 0.592966 7.25907e-10 Force max component initial, final = 0.551875 6.76902e-10 Final line search alpha, max atom move = 1 6.76902e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.758 | 32.758 | 32.758 | 0.0 | 90.81 Neigh | 1.6197 | 1.6197 | 1.6197 | 0.0 | 4.49 Comm | 0.62222 | 0.62222 | 0.62222 | 0.0 | 1.72 Output | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.00 Modify | 0.022692 | 0.022692 | 0.022692 | 0.0 | 0.06 Other | | 1.05 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 140 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769237 -215.12165 -215.12165 -28.838149 33.423557 37.424455 -157.36246 -215.12165 0 769300 -215.12367 -215.12367 1.0735875 3.7287995 -2.9999165 2.4918794 -215.12367 0 769400 -215.12379 -215.12379 -0.50881211 -3.0288433 4.8829992 -3.3805922 -215.12379 0 769500 -215.1238 -215.1238 0.10054072 0.33364087 0.040749814 -0.072768516 -215.1238 0 769600 -215.1238 -215.1238 -0.057602921 -0.099800865 -0.017762747 -0.055245151 -215.1238 0 769700 -215.1238 -215.1238 -0.32965104 -0.29894262 -0.37509829 -0.3149122 -215.1238 0 769800 -215.1238 -215.1238 0.029471029 0.089602574 0.0015855582 -0.0027750447 -215.1238 0 769900 -215.1238 -215.1238 0.011699514 0.010106624 0.026675353 -0.0016834349 -215.1238 0 770000 -215.1238 -215.1238 2.8478094e-05 -0.0019703606 0.0022065159 -0.00015072098 -215.1238 0 770100 -215.1238 -215.1238 3.2241447e-05 4.5662194e-06 3.3296124e-06 8.882851e-05 -215.1238 0 770200 -215.1238 -215.1238 5.5840426e-06 1.0728354e-05 1.074287e-06 4.9494865e-06 -215.1238 0 770300 -215.1238 -215.1238 -3.3143208e-09 -1.091345e-08 -1.5786295e-08 1.6756783e-08 -215.1238 0 770353 -215.1238 -215.1238 -2.961988e-08 -9.4893916e-08 -5.3400356e-08 5.9434632e-08 -215.1238 0 Loop time of 46.7722 on 1 procs for 1116 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.121654596 -215.123802524 -215.123802524 Force two-norm initial, final = 0.524676 3.8663e-10 Force max component initial, final = 0.489911 2.95319e-10 Final line search alpha, max atom move = 1 2.95319e-10 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.367 | 42.367 | 42.367 | 0.0 | 90.58 Neigh | 1.5371 | 1.5371 | 1.5371 | 0.0 | 3.29 Comm | 0.80558 | 0.80558 | 0.80558 | 0.0 | 1.72 Output | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.00 Modify | 0.0030134 | 0.0030134 | 0.0030134 | 0.0 | 0.01 Other | | 2.059 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 136 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770353 -215.17851 -215.17851 -23.871313 12.512808 45.012663 -129.13941 -215.17851 0 770400 -215.17986 -215.17986 -4.2806111 -3.0959492 -14.807548 5.0616644 -215.17986 0 770500 -215.17996 -215.17996 1.6495399 2.5794293 -0.54807523 2.9172657 -215.17996 0 770600 -215.18 -215.18 -0.39888491 -1.3646932 -0.25521476 0.42325321 -215.18 0 770700 -215.18 -215.18 -0.20608126 -0.069531454 -0.48788746 -0.060824878 -215.18 0 770800 -215.18 -215.18 -0.00039554808 -0.001223241 -0.00025331393 0.00028991071 -215.18 0 770900 -215.18 -215.18 -0.00058359061 -0.0042522633 0.0011177153 0.0013837762 -215.18 0 771000 -215.18 -215.18 -9.3716168e-05 -0.00036433747 -9.8630835e-06 9.3052048e-05 -215.18 0 771027 -215.18 -215.18 0.00017225889 0.0006405553 -2.9830974e-05 -9.3947654e-05 -215.18 0 Loop time of 29.0001 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.17851375 -215.179995857 -215.179995857 Force two-norm initial, final = 0.436102 2.04029e-06 Force max component initial, final = 0.401965 1.99334e-06 Final line search alpha, max atom move = 1 1.99334e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.673 | 25.673 | 25.673 | 0.0 | 88.53 Neigh | 1.677 | 1.677 | 1.677 | 0.0 | 5.78 Comm | 0.59052 | 0.59052 | 0.59052 | 0.0 | 2.04 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.0018845 | 0.0018845 | 0.0018845 | 0.0 | 0.01 Other | | 1.057 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 144 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771027 -215.22038 -215.22038 -17.19515 -11.2213 53.300775 -93.664927 -215.22038 0 771100 -215.22117 -215.22117 5.5092247 3.6309764 5.9421863 6.9545113 -215.22117 0 771200 -215.22118 -215.22118 -0.4183066 -0.089645207 0.27547802 -1.4407526 -215.22118 0 771300 -215.22118 -215.22118 0.39705483 -0.41437333 -0.61512031 2.2206581 -215.22118 0 771400 -215.22119 -215.22119 -1.003028 -0.87378473 -0.12473809 -2.0105612 -215.22119 0 771500 -215.22119 -215.22119 0.13035385 0.33473237 0.049768578 0.0065605939 -215.22119 0 771600 -215.22119 -215.22119 0.024730756 0.059560157 -0.0034734718 0.018105583 -215.22119 0 771700 -215.22119 -215.22119 0.011041627 -0.053414592 0.044729612 0.041809862 -215.22119 0 771800 -215.22119 -215.22119 8.7784541e-05 -0.00074921129 0.000717782 0.00029478291 -215.22119 0 771900 -215.22119 -215.22119 6.6376287e-07 -1.9610558e-06 4.8715991e-06 -9.1925475e-07 -215.22119 0 772000 -215.22119 -215.22119 8.5122215e-07 3.038823e-06 -1.6952358e-06 1.2100792e-06 -215.22119 0 772100 -215.22119 -215.22119 -5.062232e-08 4.2677679e-08 -1.5109142e-07 -4.3453214e-08 -215.22119 0 772181 -215.22119 -215.22119 5.0871336e-11 1.0120985e-09 -3.1769163e-10 -5.4179289e-10 -215.22119 0 Loop time of 47.2715 on 1 procs for 1154 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.220376325 -215.221189992 -215.221189992 Force two-norm initial, final = 0.343151 6.10945e-12 Force max component initial, final = 0.291499 3.14954e-12 Final line search alpha, max atom move = 1 3.14954e-12 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.002 | 44.002 | 44.002 | 0.0 | 93.08 Neigh | 0.66365 | 0.66365 | 0.66365 | 0.0 | 1.40 Comm | 0.93341 | 0.93341 | 0.93341 | 0.0 | 1.97 Output | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.00 Modify | 0.0031903 | 0.0031903 | 0.0031903 | 0.0 | 0.01 Other | | 1.669 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 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 : 772181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772181 -215.24522 -215.24522 -10.021048 -35.449232 60.175372 -54.789283 -215.24522 0 772200 -215.24548 -215.24548 -1.1990044 -7.1779712 0.16826293 3.412695 -215.24548 0 772300 -215.24553 -215.24553 -0.10695434 -2.7810699 2.9415444 -0.48133748 -215.24553 0 772400 -215.24553 -215.24553 0.086210589 0.043391403 0.013889185 0.20135118 -215.24553 0 772500 -215.24553 -215.24553 0.10612905 -0.046801308 0.15114454 0.21404391 -215.24553 0 772600 -215.24553 -215.24553 0.0084932376 0.009273018 0.021298087 -0.0050913925 -215.24553 0 772700 -215.24553 -215.24553 -0.00022736887 0.0021899345 -0.0034441994 0.00057215825 -215.24553 0 772800 -215.24553 -215.24553 0.0021759174 0.0032668302 0.0017882454 0.0014726765 -215.24553 0 772900 -215.24553 -215.24553 2.6133808e-06 1.0151942e-05 1.352304e-05 -1.583484e-05 -215.24553 0 772937 -215.24553 -215.24553 0.00020364525 0.00028599859 0.00041985726 -9.4920086e-05 -215.24553 0 Loop time of 31.3241 on 1 procs for 756 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.245217632 -215.245532139 -215.245532139 Force two-norm initial, final = 0.278838 1.67179e-06 Force max component initial, final = 0.187254 1.3061e-06 Final line search alpha, max atom move = 1 1.3061e-06 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.944 | 28.944 | 28.944 | 0.0 | 92.40 Neigh | 0.81007 | 0.81007 | 0.81007 | 0.0 | 2.59 Comm | 0.52031 | 0.52031 | 0.52031 | 0.0 | 1.66 Output | 0.020855 | 0.020855 | 0.020855 | 0.0 | 0.07 Modify | 0.018338 | 0.018338 | 0.018338 | 0.0 | 0.06 Other | | 1.01 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772937 -215.25291 -215.25291 -2.9995598 -57.466163 64.935752 -16.468268 -215.25291 0 773000 -215.25299 -215.25299 0.30536272 0.26025573 0.56297341 0.092859013 -215.25299 0 773100 -215.253 -215.253 -0.40823404 -0.44973364 -0.2790916 -0.4958769 -215.253 0 773200 -215.253 -215.253 0.014887793 -0.012628964 0.00085911391 0.056433228 -215.253 0 773300 -215.253 -215.253 -0.0023875958 0.0023670924 0.016686321 -0.026216201 -215.253 0 773400 -215.253 -215.253 0.00093023677 0.022957929 -0.0052817029 -0.014885516 -215.253 0 773500 -215.253 -215.253 0.00026066035 0.0016300103 -0.00047510124 -0.00037292802 -215.253 0 773521 -215.253 -215.253 0.00076483866 -0.0017681442 0.002898599 0.0011640612 -215.253 0 Loop time of 24.949 on 1 procs for 584 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 = -215.252910547 -215.252996939 -215.252996939 Force two-norm initial, final = 0.274961 1.18806e-05 Force max component initial, final = 0.202054 9.01654e-06 Final line search alpha, max atom move = 1 9.01654e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.19 | 23.19 | 23.19 | 0.0 | 92.95 Neigh | 0.22356 | 0.22356 | 0.22356 | 0.0 | 0.90 Comm | 0.43267 | 0.43267 | 0.43267 | 0.0 | 1.73 Output | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.00 Modify | 0.0016127 | 0.0016127 | 0.0016127 | 0.0 | 0.01 Other | | 1.101 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773521 -215.24528 -215.24528 2.8314904 -75.720418 66.982162 17.232728 -215.24528 0 773600 -215.24538 -215.24538 -0.87948765 -1.4956878 -0.69092057 -0.45185458 -215.24538 0 773700 -215.24539 -215.24539 0.059766721 -0.24881922 0.04217357 0.38594581 -215.24539 0 773800 -215.24539 -215.24539 -0.25789601 -0.25685082 -0.093238491 -0.42359871 -215.24539 0 773900 -215.24539 -215.24539 -0.081104509 -0.12104539 -0.068695839 -0.053572302 -215.24539 0 774000 -215.24539 -215.24539 -0.012739811 -0.064967881 0.035945735 -0.0091972859 -215.24539 0 774100 -215.24539 -215.24539 -0.0018779153 -0.0024564476 -0.0028568474 -0.00032045082 -215.24539 0 774158 -215.24539 -215.24539 -7.0888517e-05 -8.3895007e-05 0.00010875387 -0.00023752441 -215.24539 0 Loop time of 26.2161 on 1 procs for 637 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.245278882 -215.245386675 -215.245386675 Force two-norm initial, final = 0.319393 1.31879e-06 Force max component initial, final = 0.235608 7.39042e-07 Final line search alpha, max atom move = 1 7.39042e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.621 | 24.621 | 24.621 | 0.0 | 93.92 Neigh | 0.18768 | 0.18768 | 0.18768 | 0.0 | 0.72 Comm | 0.41463 | 0.41463 | 0.41463 | 0.0 | 1.58 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.042527 | 0.042527 | 0.042527 | 0.0 | 0.16 Other | | 0.95 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 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 : 774158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774158 -215.22563 -215.22563 8.7990165 -86.86569 67.150376 46.112364 -215.22563 0 774200 -215.22589 -215.22589 2.4307875 5.2379768 2.5562581 -0.50187234 -215.22589 0 774300 -215.2259 -215.2259 -0.16904416 -0.33538439 -0.019660528 -0.15208755 -215.2259 0 774400 -215.2259 -215.2259 -0.025398289 -0.014576329 -0.018222835 -0.043395704 -215.2259 0 774500 -215.2259 -215.2259 -0.0019318136 -0.0013135906 -0.0021991181 -0.0022827322 -215.2259 0 774590 -215.2259 -215.2259 -0.00042905372 -0.00021418094 1.2787625e-05 -0.0010857679 -215.2259 0 Loop time of 17.7922 on 1 procs for 432 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.225629902 -215.225902373 -215.225902373 Force two-norm initial, final = 0.37187 3.45066e-06 Force max component initial, final = 0.270291 3.3782e-06 Final line search alpha, max atom move = 1 3.3782e-06 Iterations, force evaluations = 432 863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.313 | 16.313 | 16.313 | 0.0 | 91.69 Neigh | 0.39829 | 0.39829 | 0.39829 | 0.0 | 2.24 Comm | 0.34508 | 0.34508 | 0.34508 | 0.0 | 1.94 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.01 Other | | 0.7342 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 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 : 774590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774590 -215.19807 -215.19807 11.831417 -92.5575 63.486759 64.564991 -215.19807 0 774600 -215.19843 -215.19843 -0.43204101 -3.2131028 -0.38728574 2.3042655 -215.19843 0 774700 -215.19851 -215.19851 0.17554924 -1.2203887 1.4372964 0.30973998 -215.19851 0 774800 -215.19851 -215.19851 -0.38182538 0.056779518 0.020275356 -1.222531 -215.19851 0 774900 -215.19851 -215.19851 -0.17747237 0.55203986 0.11063923 -1.1950962 -215.19851 0 775000 -215.19852 -215.19852 0.00206918 -0.0083401232 -0.0014011139 0.015948777 -215.19852 0 775100 -215.19852 -215.19852 -0.0009392772 -0.025833133 -0.0037429251 0.026758226 -215.19852 0 775200 -215.19852 -215.19852 0.00012469017 3.1188084e-06 0.0002023287 0.000168623 -215.19852 0 775300 -215.19852 -215.19852 1.6738753e-07 1.3561273e-07 1.3308296e-07 2.3346691e-07 -215.19852 0 775400 -215.19852 -215.19852 6.6192861e-10 2.9878903e-09 -6.1736532e-10 -3.8473915e-10 -215.19852 0 775500 -215.19852 -215.19852 9.7574779e-10 2.919541e-10 1.6910585e-09 9.4423081e-10 -215.19852 0 775562 -215.19852 -215.19852 3.2126863e-09 5.5163154e-09 1.3848171e-09 2.7369264e-09 -215.19852 0 Loop time of 39.8093 on 1 procs for 972 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.198070144 -215.19851597 -215.19851597 Force two-norm initial, final = 0.40528 1.97283e-11 Force max component initial, final = 0.288017 1.71736e-11 Final line search alpha, max atom move = 1 1.71736e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.828 | 36.828 | 36.828 | 0.0 | 92.51 Neigh | 0.69113 | 0.69113 | 0.69113 | 0.0 | 1.74 Comm | 0.7061 | 0.7061 | 0.7061 | 0.0 | 1.77 Output | 0.037307 | 0.037307 | 0.037307 | 0.0 | 0.09 Modify | 0.0026391 | 0.0026391 | 0.0026391 | 0.0 | 0.01 Other | | 1.544 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74414 ave 74414 max 74414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74414 Ave neighs/atom = 641.5 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775562 -215.1668 -215.1668 13.237067 -91.025666 57.709259 73.02761 -215.1668 0 775600 -215.16731 -215.16731 0.68909035 0.68779271 -5.7494386 7.128917 -215.16731 0 775700 -215.16733 -215.16733 0.17184165 0.33628452 0.25418638 -0.074945958 -215.16733 0 775800 -215.16733 -215.16733 0.14738403 0.0037725346 0.095512032 0.34286753 -215.16733 0 775900 -215.16733 -215.16733 0.045105527 0.040306035 0.076856268 0.018154279 -215.16733 0 776000 -215.16733 -215.16733 0.0037870652 -0.0026048293 0.0031760624 0.010789962 -215.16733 0 776100 -215.16733 -215.16733 -0.00013114867 -2.0359066e-05 -0.00016152204 -0.00021156491 -215.16733 0 776200 -215.16733 -215.16733 4.3542397e-05 3.5950043e-05 5.7145409e-05 3.7531739e-05 -215.16733 0 776242 -215.16733 -215.16733 -3.8627003e-05 -6.3536131e-05 -1.6945541e-05 -3.5399336e-05 -215.16733 0 Loop time of 27.9274 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 = -215.166800238 -215.167333224 -215.167333224 Force two-norm initial, final = 0.408171 2.32864e-07 Force max component initial, final = 0.283272 1.97815e-07 Final line search alpha, max atom move = 1 1.97815e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.779 | 25.779 | 25.779 | 0.0 | 92.31 Neigh | 0.50919 | 0.50919 | 0.50919 | 0.0 | 1.82 Comm | 0.70504 | 0.70504 | 0.70504 | 0.0 | 2.52 Output | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.00 Modify | 0.0018959 | 0.0018959 | 0.0018959 | 0.0 | 0.01 Other | | 0.932 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74162 ave 74162 max 74162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74162 Ave neighs/atom = 639.328 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776242 -215.13562 -215.13562 13.699249 -82.587516 49.889256 73.796008 -215.13562 0 776300 -215.13612 -215.13612 0.010067111 -2.771414 -2.0522359 4.8538512 -215.13612 0 776400 -215.13613 -215.13613 -0.13488477 0.44127258 -0.38889962 -0.45702729 -215.13613 0 776500 -215.13613 -215.13613 -0.086672803 -0.067289839 -0.14688842 -0.045840147 -215.13613 0 776600 -215.13613 -215.13613 -0.0056594808 0.0015974092 0.001888664 -0.020464516 -215.13613 0 776700 -215.13613 -215.13613 -7.0747121e-06 -4.9693854e-05 -5.1325379e-05 7.9795097e-05 -215.13613 0 776800 -215.13613 -215.13613 -5.3237986e-08 -7.121092e-08 -3.329367e-08 -5.5209369e-08 -215.13613 0 776900 -215.13613 -215.13613 -6.1043217e-09 -7.4738977e-09 -1.3879951e-08 3.0408831e-09 -215.13613 0 776992 -215.13613 -215.13613 -9.5609261e-11 3.4593654e-10 -3.357929e-11 -5.9918504e-10 -215.13613 0 Loop time of 30.6042 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.135616139 -215.136131503 -215.136131503 Force two-norm initial, final = 0.381296 5.28375e-12 Force max component initial, final = 0.257034 1.8646e-12 Final line search alpha, max atom move = 1 1.8646e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.482 | 28.482 | 28.482 | 0.0 | 93.06 Neigh | 0.47114 | 0.47114 | 0.47114 | 0.0 | 1.54 Comm | 0.59731 | 0.59731 | 0.59731 | 0.0 | 1.95 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.0020063 | 0.0020063 | 0.0020063 | 0.0 | 0.01 Other | | 1.052 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74158 ave 74158 max 74158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74158 Ave neighs/atom = 639.293 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776992 -215.1077 -215.1077 12.306576 -70.078791 40.410628 66.587892 -215.1077 0 777000 -215.10799 -215.10799 26.065944 8.2787695 43.795704 26.123359 -215.10799 0 777100 -215.1081 -215.1081 -0.90826072 -4.8553888 1.6612639 0.46934268 -215.1081 0 777200 -215.10811 -215.10811 -0.12965724 -0.27198083 -0.0039362754 -0.11305462 -215.10811 0 777300 -215.10811 -215.10811 -0.0013858339 -0.0062977028 -0.0042651829 0.006405384 -215.10811 0 777400 -215.10811 -215.10811 -2.7718229e-06 -5.7814934e-05 6.4549459e-05 -1.5049994e-05 -215.10811 0 777500 -215.10811 -215.10811 1.2969411e-07 1.6195834e-07 1.8278759e-07 4.4336392e-08 -215.10811 0 777545 -215.10811 -215.10811 1.2819071e-08 -7.8659763e-09 5.3541823e-08 -7.2186343e-09 -215.10811 0 Loop time of 22.8767 on 1 procs for 553 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.107700224 -215.108105633 -215.108105633 Force two-norm initial, final = 0.329148 1.7038e-10 Force max component initial, final = 0.218123 1.66636e-10 Final line search alpha, max atom move = 1 1.66636e-10 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.134 | 21.134 | 21.134 | 0.0 | 92.38 Neigh | 0.52148 | 0.52148 | 0.52148 | 0.0 | 2.28 Comm | 0.36454 | 0.36454 | 0.36454 | 0.0 | 1.59 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.0014489 | 0.0014489 | 0.0014489 | 0.0 | 0.01 Other | | 0.8544 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74370 ave 74370 max 74370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74370 Ave neighs/atom = 641.121 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 : 777545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777545 -215.08552 -215.08552 9.8057492 -53.898993 30.168949 53.147292 -215.08552 0 777600 -215.08576 -215.08576 -1.0645742 -0.47236851 -1.422446 -1.2989081 -215.08576 0 777700 -215.08577 -215.08577 0.22842533 0.16892071 1.0653346 -0.54897933 -215.08577 0 777800 -215.08577 -215.08577 0.09367284 -0.24054701 0.16414222 0.35742332 -215.08577 0 777900 -215.08577 -215.08577 -0.083806026 -0.073279747 -0.09510519 -0.083033142 -215.08577 0 778000 -215.08577 -215.08577 -0.051460384 -0.043764485 -0.10317103 -0.0074456374 -215.08577 0 778100 -215.08577 -215.08577 -0.00099850677 -0.0009786644 -0.00047653873 -0.0015403172 -215.08577 0 778200 -215.08577 -215.08577 -1.7492674e-05 -2.7869211e-05 -3.7296412e-05 1.2687601e-05 -215.08577 0 778300 -215.08577 -215.08577 9.4038434e-07 2.0612317e-05 -1.5448429e-05 -2.342735e-06 -215.08577 0 778400 -215.08577 -215.08577 1.1142274e-07 1.8177014e-07 1.2164993e-07 3.0848144e-08 -215.08577 0 778500 -215.08577 -215.08577 -1.9859392e-07 2.2502476e-08 -1.5504536e-07 -4.6323887e-07 -215.08577 0 778535 -215.08577 -215.08577 2.1612427e-08 2.666034e-08 1.3256016e-08 2.4920925e-08 -215.08577 0 Loop time of 40.1174 on 1 procs for 990 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.085518173 -215.085773145 -215.085773145 Force two-norm initial, final = 0.256123 1.97029e-10 Force max component initial, final = 0.167776 8.30099e-11 Final line search alpha, max atom move = 1 8.30099e-11 Iterations, force evaluations = 990 1979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.496 | 37.496 | 37.496 | 0.0 | 93.46 Neigh | 0.4111 | 0.4111 | 0.4111 | 0.0 | 1.02 Comm | 0.67617 | 0.67617 | 0.67617 | 0.0 | 1.69 Output | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.00 Modify | 0.0026748 | 0.0026748 | 0.0026748 | 0.0 | 0.01 Other | | 1.531 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74334 ave 74334 max 74334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74334 Ave neighs/atom = 640.81 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 : 778535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778535 -215.07079 -215.07079 6.1457763 -35.39667 19.174861 34.659138 -215.07079 0 778600 -215.0709 -215.0709 -0.87932532 -0.66823667 -1.3359026 -0.63383666 -215.0709 0 778700 -215.0709 -215.0709 -0.17737402 -0.19372664 -0.3484501 0.010054687 -215.0709 0 778800 -215.0709 -215.0709 0.12944369 0.037648713 0.14261135 0.208071 -215.0709 0 778900 -215.0709 -215.0709 -0.0015177256 0.027469589 0.03254776 -0.064570525 -215.0709 0 779000 -215.0709 -215.0709 0.048584582 0.040543049 0.04459289 0.060617806 -215.0709 0 779100 -215.0709 -215.0709 0.0011263151 -0.0032685885 0.0059625543 0.0006849794 -215.0709 0 779200 -215.0709 -215.0709 0.0018461961 0.0022015276 0.00078916858 0.0025478921 -215.0709 0 779300 -215.0709 -215.0709 0.00026229991 0.00034837481 0.0011872648 -0.00074873983 -215.0709 0 779400 -215.0709 -215.0709 5.7515155e-06 1.6570182e-05 -5.8437929e-05 5.9122293e-05 -215.0709 0 779500 -215.0709 -215.0709 -8.6354342e-08 9.5901341e-07 -2.297228e-07 -9.8835364e-07 -215.0709 0 779563 -215.0709 -215.0709 2.8269993e-07 -9.6845132e-08 3.6802135e-07 5.7692357e-07 -215.0709 0 Loop time of 41.6415 on 1 procs for 1028 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.070787212 -215.070900508 -215.070900508 Force two-norm initial, final = 0.167063 2.17039e-09 Force max component initial, final = 0.110189 1.79586e-09 Final line search alpha, max atom move = 1 1.79586e-09 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.256 | 39.256 | 39.256 | 0.0 | 94.27 Neigh | 0.24783 | 0.24783 | 0.24783 | 0.0 | 0.60 Comm | 0.72032 | 0.72032 | 0.72032 | 0.0 | 1.73 Output | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.00 Modify | 0.0028372 | 0.0028372 | 0.0028372 | 0.0 | 0.01 Other | | 1.413 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74162 ave 74162 max 74162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74162 Ave neighs/atom = 639.328 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 : 779563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779563 -215.06458 -215.06458 2.6918091 -14.908526 7.9430533 15.0409 -215.06458 0 779600 -215.0646 -215.0646 -0.25322609 -1.0400344 0.26147626 0.01887984 -215.0646 0 779700 -215.0646 -215.0646 -0.039606298 0.13746243 -0.22428576 -0.031995562 -215.0646 0 779800 -215.0646 -215.0646 -0.010345063 -0.019690079 -0.0065030557 -0.0048420556 -215.0646 0 779900 -215.0646 -215.0646 -0.0088929637 -0.028514281 -0.0048042201 0.0066396105 -215.0646 0 780000 -215.0646 -215.0646 0.00038621946 -0.00033621623 0.0009348679 0.0005600067 -215.0646 0 780100 -215.0646 -215.0646 0.0011249223 0.00072647768 0.0060417251 -0.0033934359 -215.0646 0 780200 -215.0646 -215.0646 4.8830726e-05 3.8208866e-05 7.1722959e-06 0.00010111101 -215.0646 0 780300 -215.0646 -215.0646 5.3219666e-07 -1.7690615e-06 2.9528475e-06 4.1280399e-07 -215.0646 0 780400 -215.0646 -215.0646 -2.355259e-09 -7.3778521e-09 3.0814761e-08 -3.0502686e-08 -215.0646 0 780500 -215.0646 -215.0646 5.7487024e-10 -3.7541121e-10 1.0876979e-09 1.012324e-09 -215.0646 0 780553 -215.0646 -215.0646 2.1534926e-10 1.0406022e-09 1.5594868e-09 -1.9540412e-09 -215.0646 0 Loop time of 39.9892 on 1 procs for 990 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.064577065 -215.064600136 -215.064600136 Force two-norm initial, final = 0.0712256 8.83677e-12 Force max component initial, final = 0.0468241 6.08302e-12 Final line search alpha, max atom move = 1 6.08302e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.384 | 37.384 | 37.384 | 0.0 | 93.48 Neigh | 0.18325 | 0.18325 | 0.18325 | 0.0 | 0.46 Comm | 0.74698 | 0.74698 | 0.74698 | 0.0 | 1.87 Output | 0.020864 | 0.020864 | 0.020864 | 0.0 | 0.05 Modify | 0.039293 | 0.039293 | 0.039293 | 0.0 | 0.10 Other | | 1.615 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74174 ave 74174 max 74174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74174 Ave neighs/atom = 639.431 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780553 -215.06729 -215.06729 -1.2004957 6.0627718 -3.4705147 -6.1937442 -215.06729 0 780600 -215.0673 -215.0673 -0.12252506 0.036480546 -0.24832787 -0.15572785 -215.0673 0 780700 -215.0673 -215.0673 0.33117737 0.55037961 0.10276479 0.34038772 -215.0673 0 780800 -215.0673 -215.0673 0.047248079 0.18002815 -0.011871522 -0.026412386 -215.0673 0 780900 -215.0673 -215.0673 -0.0099288052 -0.026339096 0.0052312262 -0.0086785462 -215.0673 0 780939 -215.0673 -215.0673 0.00023208558 0.00072307252 5.1328989e-05 -7.8144777e-05 -215.0673 0 Loop time of 15.6147 on 1 procs for 386 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.067293535 -215.067299896 -215.067299896 Force two-norm initial, final = 0.029629 7.65408e-06 Force max component initial, final = 0.0192822 2.25098e-06 Final line search alpha, max atom move = 1 2.25098e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.723 | 14.723 | 14.723 | 0.0 | 94.29 Neigh | 0.073452 | 0.073452 | 0.073452 | 0.0 | 0.47 Comm | 0.27524 | 0.27524 | 0.27524 | 0.0 | 1.76 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.01 Other | | 0.5414 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 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 : 780939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780939 -215.07875 -215.07875 -5.644282 26.224379 -14.790385 -28.36684 -215.07875 0 781000 -215.07881 -215.07881 -1.247442 0.1379666 -2.0924253 -1.7878672 -215.07881 0 781100 -215.07881 -215.07881 0.00072691438 0.88912104 -0.34442389 -0.54251641 -215.07881 0 781200 -215.07882 -215.07882 0.36667642 0.64571407 0.19252779 0.26178741 -215.07882 0 781300 -215.07882 -215.07882 0.0053635586 -0.033857052 -0.044092491 0.094040218 -215.07882 0 781400 -215.07882 -215.07882 0.003309867 0.0080829828 -0.0033021288 0.0051487471 -215.07882 0 781500 -215.07882 -215.07882 0.0012764639 0.0013008414 0.00071774137 0.001810809 -215.07882 0 781600 -215.07882 -215.07882 0.0001703543 0.00031513973 0.00015855145 3.737172e-05 -215.07882 0 781700 -215.07882 -215.07882 -1.0621309e-08 4.9667417e-07 6.5824331e-07 -1.1867814e-06 -215.07882 0 781800 -215.07882 -215.07882 2.0601084e-09 1.674998e-09 -5.3179641e-09 9.8232913e-09 -215.07882 0 781900 -215.07882 -215.07882 -9.2640694e-10 1.3970995e-09 -8.2344993e-09 4.058179e-09 -215.07882 0 781924 -215.07882 -215.07882 4.6132218e-10 -2.4380436e-10 -1.7575948e-10 1.8035304e-09 -215.07882 0 Loop time of 39.8072 on 1 procs for 985 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.078747837 -215.078817196 -215.078817196 Force two-norm initial, final = 0.130077 7.34356e-12 Force max component initial, final = 0.0883101 5.61487e-12 Final line search alpha, max atom move = 1 5.61487e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.45 | 37.45 | 37.45 | 0.0 | 94.08 Neigh | 0.1256 | 0.1256 | 0.1256 | 0.0 | 0.32 Comm | 0.72518 | 0.72518 | 0.72518 | 0.0 | 1.82 Output | 0.02091 | 0.02091 | 0.02091 | 0.0 | 0.05 Modify | 0.023022 | 0.023022 | 0.023022 | 0.0 | 0.06 Other | | 1.462 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74298 ave 74298 max 74298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74298 Ave neighs/atom = 640.5 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781924 -215.09812 -215.09812 -8.4025085 45.623245 -25.595788 -45.234983 -215.09812 0 782000 -215.0983 -215.0983 2.6024528 2.1019503 3.7252857 1.9801223 -215.0983 0 782100 -215.09831 -215.09831 0.12359401 -0.16957464 0.32788098 0.21247569 -215.09831 0 782200 -215.09831 -215.09831 -0.029710689 -0.071267571 -0.01159351 -0.0062709868 -215.09831 0 782300 -215.09831 -215.09831 -0.00036600695 -0.0068521999 0.0066017696 -0.00084759054 -215.09831 0 782400 -215.09831 -215.09831 -0.0012785345 -0.00050325472 -0.0023576421 -0.00097470671 -215.09831 0 782500 -215.09831 -215.09831 3.5943404e-05 2.2599072e-05 4.8597284e-05 3.6633856e-05 -215.09831 0 782600 -215.09831 -215.09831 -2.3238582e-08 -3.130484e-08 -9.1505933e-08 5.3095026e-08 -215.09831 0 782700 -215.09831 -215.09831 8.8639857e-10 1.2610957e-09 3.827448e-10 1.0153552e-09 -215.09831 0 782783 -215.09831 -215.09831 -3.6488459e-10 1.3487821e-10 6.2620743e-11 -1.2921527e-09 -215.09831 0 Loop time of 34.8708 on 1 procs for 859 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.098123131 -215.098312517 -215.098312517 Force two-norm initial, final = 0.217426 5.51587e-12 Force max component initial, final = 0.142027 4.02278e-12 Final line search alpha, max atom move = 1 4.02278e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.631 | 32.631 | 32.631 | 0.0 | 93.58 Neigh | 0.23982 | 0.23982 | 0.23982 | 0.0 | 0.69 Comm | 0.62379 | 0.62379 | 0.62379 | 0.0 | 1.79 Output | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.00 Modify | 0.0023987 | 0.0023987 | 0.0023987 | 0.0 | 0.01 Other | | 1.374 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74366 ave 74366 max 74366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74366 Ave neighs/atom = 641.086 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 : 782783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782783 -215.12394 -215.12394 -11.218742 62.233308 -35.884115 -60.005417 -215.12394 0 782800 -215.12423 -215.12423 -2.6506354 -5.1695773 -2.432138 -0.35019083 -215.12423 0 782900 -215.12427 -215.12427 -1.1999926 0.1146311 -1.199953 -2.5146561 -215.12427 0 783000 -215.12428 -215.12428 -0.085218473 -0.1701577 0.069033146 -0.15453086 -215.12428 0 783100 -215.12428 -215.12428 -0.088077096 0.033028979 -0.17888074 -0.11837953 -215.12428 0 783200 -215.12428 -215.12428 0.090134818 0.15509925 0.032773587 0.082531615 -215.12428 0 783300 -215.12428 -215.12428 -0.00076655922 -0.002260034 -0.00084676315 0.00080711943 -215.12428 0 783400 -215.12428 -215.12428 -0.0002245419 -0.00014949867 -0.00026730466 -0.00025682236 -215.12428 0 783402 -215.12428 -215.12428 8.4953097e-06 -1.6089205e-05 -4.6862427e-05 8.8437561e-05 -215.12428 0 Loop time of 26.0093 on 1 procs for 619 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.123940847 -215.124278798 -215.124278798 Force two-norm initial, final = 0.294131 3.67324e-07 Force max component initial, final = 0.193723 2.75318e-07 Final line search alpha, max atom move = 1 2.75318e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.46 | 23.46 | 23.46 | 0.0 | 90.20 Neigh | 1.0723 | 1.0723 | 1.0723 | 0.0 | 4.12 Comm | 0.49969 | 0.49969 | 0.49969 | 0.0 | 1.92 Output | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.00 Modify | 0.021968 | 0.021968 | 0.021968 | 0.0 | 0.08 Other | | 0.9551 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 Neighbor list builds = 90 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783402 -215.15405 -215.15405 -12.974704 76.167074 -45.210404 -69.880782 -215.15405 0 783500 -215.15451 -215.15451 0.53187228 -0.20611582 0.33711202 1.4646206 -215.15451 0 783600 -215.15451 -215.15451 0.27069595 -0.094722092 0.24475994 0.66204999 -215.15451 0 783700 -215.15451 -215.15451 0.30245144 0.55012124 0.41296422 -0.055731133 -215.15451 0 783800 -215.15452 -215.15452 0.38555502 0.092486662 0.1443509 0.91982751 -215.15452 0 783900 -215.15452 -215.15452 0.017617974 0.015259014 -0.071096236 0.10869114 -215.15452 0 784000 -215.15452 -215.15452 -0.17481652 -0.24929417 -0.25532267 -0.019832711 -215.15452 0 784100 -215.15452 -215.15452 -0.027815123 0.05820963 -0.026412941 -0.11524206 -215.15452 0 784200 -215.15452 -215.15452 -0.00011789302 -0.00052316639 -0.00035262785 0.00052211519 -215.15452 0 784222 -215.15452 -215.15452 -0.00018006089 -0.00025805931 -0.00054435737 0.000262234 -215.15452 0 Loop time of 33.8589 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.154051951 -215.154518409 -215.154518409 Force two-norm initial, final = 0.354254 3.49196e-06 Force max component initial, final = 0.237079 1.69456e-06 Final line search alpha, max atom move = 1 1.69456e-06 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.181 | 31.181 | 31.181 | 0.0 | 92.09 Neigh | 0.73112 | 0.73112 | 0.73112 | 0.0 | 2.16 Comm | 0.58445 | 0.58445 | 0.58445 | 0.0 | 1.73 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.00 Modify | 0.0023134 | 0.0023134 | 0.0023134 | 0.0 | 0.01 Other | | 1.36 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784222 -215.18558 -215.18558 -13.184512 85.775801 -53.394631 -71.934704 -215.18558 0 784300 -215.18609 -215.18609 -0.70098205 -1.4758205 -0.65533532 0.028209642 -215.18609 0 784400 -215.1861 -215.1861 -0.34365436 -0.48813986 0.18413404 -0.72695727 -215.1861 0 784500 -215.1861 -215.1861 -0.16252523 0.21387126 -0.597723 -0.10372394 -215.1861 0 784600 -215.1861 -215.1861 -0.0070535316 -0.076228785 0.021379885 0.033688305 -215.1861 0 784700 -215.1861 -215.1861 -0.013960971 0.0091588801 -0.031036345 -0.020005448 -215.1861 0 784800 -215.1861 -215.1861 0.03887037 0.034618093 0.038400231 0.043592786 -215.1861 0 784900 -215.1861 -215.1861 -0.0078871247 -0.024302373 0.0097232315 -0.0090822324 -215.1861 0 785000 -215.1861 -215.1861 -0.002726311 -0.011685313 -0.0071491123 0.010655493 -215.1861 0 785100 -215.1861 -215.1861 -0.001254199 -0.0050238266 -0.0037102616 0.0049714911 -215.1861 0 785200 -215.1861 -215.1861 0.001431535 0.0025713694 0.0023137174 -0.00059048171 -215.1861 0 785266 -215.1861 -215.1861 -0.0013275543 -0.0020020709 -0.0019145826 -6.600952e-05 -215.1861 0 Loop time of 42.64 on 1 procs for 1044 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.185580438 -215.186102789 -215.186102789 Force two-norm initial, final = 0.389072 8.66286e-06 Force max component initial, final = 0.266965 6.22839e-06 Final line search alpha, max atom move = 1 6.22839e-06 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.871 | 39.871 | 39.871 | 0.0 | 93.51 Neigh | 0.58022 | 0.58022 | 0.58022 | 0.0 | 1.36 Comm | 0.59306 | 0.59306 | 0.59306 | 0.0 | 1.39 Output | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.00 Modify | 0.0028596 | 0.0028596 | 0.0028596 | 0.0 | 0.01 Other | | 1.592 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74314 ave 74314 max 74314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74314 Ave neighs/atom = 640.638 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 : 785266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785266 -215.21499 -215.21499 -12.284706 89.929122 -59.831799 -66.951442 -215.21499 0 785300 -215.21543 -215.21543 -4.2741672 -0.81365581 -6.0925863 -5.9162594 -215.21543 0 785400 -215.21546 -215.21546 -1.7521948 -1.7913301 -1.5406632 -1.924591 -215.21546 0 785500 -215.21547 -215.21547 0.10398624 0.22363158 -0.13283683 0.22116399 -215.21547 0 785600 -215.21547 -215.21547 0.21033062 -0.44392475 0.59079767 0.48411893 -215.21547 0 785700 -215.21547 -215.21547 -0.076574815 0.021463493 -0.25328923 0.0021012928 -215.21547 0 785800 -215.21547 -215.21547 -0.033719003 -0.048133995 0.012051466 -0.06507448 -215.21547 0 785900 -215.21547 -215.21547 -0.025192989 0.0035911611 -0.056955508 -0.022214621 -215.21547 0 786000 -215.21547 -215.21547 -0.00027344318 -0.00029786128 -0.00030062224 -0.00022184602 -215.21547 0 786030 -215.21547 -215.21547 3.0210723e-06 -3.2202164e-06 8.5583962e-06 3.725037e-06 -215.21547 0 Loop time of 32.1289 on 1 procs for 764 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 = -215.214994708 -215.215473347 -215.215473347 Force two-norm initial, final = 0.398072 5.02536e-07 Force max component initial, final = 0.279867 9.40537e-08 Final line search alpha, max atom move = 0.5 4.70268e-08 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.249 | 29.249 | 29.249 | 0.0 | 91.04 Neigh | 1.2324 | 1.2324 | 1.2324 | 0.0 | 3.84 Comm | 0.51033 | 0.51033 | 0.51033 | 0.0 | 1.59 Output | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.00 Modify | 0.0020561 | 0.0020561 | 0.0020561 | 0.0 | 0.01 Other | | 1.135 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74706 ave 74706 max 74706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74706 Ave neighs/atom = 644.017 Neighbor list builds = 112 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786030 -215.23826 -215.23826 -9.7970445 87.963742 -64.498426 -52.85645 -215.23826 0 786100 -215.2386 -215.2386 0.12583503 -0.074718645 -0.049511302 0.50173502 -215.2386 0 786200 -215.2386 -215.2386 0.051071669 0.01524428 0.068127774 0.069842954 -215.2386 0 786300 -215.2386 -215.2386 -0.025690637 0.0037498919 -0.059291148 -0.021530654 -215.2386 0 786400 -215.2386 -215.2386 -3.6622615e-05 -7.2049036e-05 2.5269836e-05 -6.3088646e-05 -215.2386 0 786500 -215.2386 -215.2386 -6.9715365e-07 -3.7112896e-08 -2.3602424e-07 -1.8183238e-06 -215.2386 0 786600 -215.2386 -215.2386 -2.2572695e-07 -1.380737e-07 -3.6604409e-07 -1.7306306e-07 -215.2386 0 786668 -215.2386 -215.2386 -3.099976e-09 2.4621537e-09 -9.2243077e-09 -2.5377741e-09 -215.2386 0 Loop time of 26.0962 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.23826444 -215.238601731 -215.238601731 Force two-norm initial, final = 0.378891 3.25786e-11 Force max component initial, final = 0.273729 2.87114e-11 Final line search alpha, max atom move = 1 2.87114e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.121 | 24.121 | 24.121 | 0.0 | 92.43 Neigh | 0.38916 | 0.38916 | 0.38916 | 0.0 | 1.49 Comm | 0.47413 | 0.47413 | 0.47413 | 0.0 | 1.82 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.0017388 | 0.0017388 | 0.0017388 | 0.0 | 0.01 Other | | 1.11 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74694 ave 74694 max 74694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74694 Ave neighs/atom = 643.914 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 : 786668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786668 -215.25124 -215.25124 -5.5667614 79.904221 -66.832014 -29.772491 -215.25124 0 786700 -215.25139 -215.25139 1.1408102 0.62323329 1.9010409 0.89815632 -215.25139 0 786800 -215.2514 -215.2514 -0.10094626 -0.2437841 0.096880584 -0.15593525 -215.2514 0 786900 -215.2514 -215.2514 0.0098005885 0.019621168 0.010708869 -0.0009282716 -215.2514 0 787000 -215.2514 -215.2514 0.00015686034 -0.00054577979 -0.00091630382 0.0019326646 -215.2514 0 787090 -215.2514 -215.2514 4.2136775e-07 4.5344965e-06 1.194813e-05 -1.5218524e-05 -215.2514 0 Loop time of 17.2495 on 1 procs for 422 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 = -215.251239847 -215.251402224 -215.251402224 Force two-norm initial, final = 0.337752 2.67886e-07 Force max component initial, final = 0.248634 5.8177e-08 Final line search alpha, max atom move = 0.5 2.90885e-08 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.021 | 16.021 | 16.021 | 0.0 | 92.88 Neigh | 0.27968 | 0.27968 | 0.27968 | 0.0 | 1.62 Comm | 0.32209 | 0.32209 | 0.32209 | 0.0 | 1.87 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0011663 | 0.0011663 | 0.0011663 | 0.0 | 0.01 Other | | 0.6251 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74766 ave 74766 max 74766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74766 Ave neighs/atom = 644.534 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 : 787090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787090 -215.25021 -215.25021 0.66211333 65.900221 -66.191393 2.2775124 -215.25021 0 787100 -215.25028 -215.25028 -4.359376 -5.6660305 -1.2991989 -6.1128987 -215.25028 0 787200 -215.25028 -215.25028 -0.087971745 0.054615018 -0.41826181 0.099731554 -215.25028 0 787300 -215.25028 -215.25028 0.070420992 0.039171612 0.089629559 0.082461804 -215.25028 0 787400 -215.25028 -215.25028 -0.014843478 -0.048941105 0.065823284 -0.061412613 -215.25028 0 787500 -215.25028 -215.25028 -0.00024408969 -0.0076712155 0.009535149 -0.0025962025 -215.25028 0 787600 -215.25028 -215.25028 -0.00011192292 0.00010798657 -6.4271475e-05 -0.00037948386 -215.25028 0 787700 -215.25028 -215.25028 -8.5364332e-07 -4.465813e-07 -5.5081114e-08 -2.0592676e-06 -215.25028 0 787800 -215.25028 -215.25028 2.9674234e-09 1.2736021e-09 5.9717827e-09 1.6568854e-09 -215.25028 0 787900 -215.25028 -215.25028 -5.1775321e-09 -8.5021408e-09 -5.5818118e-09 -1.4486438e-09 -215.25028 0 787951 -215.25028 -215.25028 -1.4351246e-10 -5.1213974e-11 -2.1618306e-10 -1.6314035e-10 -215.25028 0 Loop time of 35.6938 on 1 procs for 861 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.250214455 -215.250284955 -215.250284955 Force two-norm initial, final = 0.290798 1.45201e-12 Force max component initial, final = 0.205957 6.72866e-13 Final line search alpha, max atom move = 1 6.72866e-13 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.682 | 33.682 | 33.682 | 0.0 | 94.36 Neigh | 0.09762 | 0.09762 | 0.09762 | 0.0 | 0.27 Comm | 0.54863 | 0.54863 | 0.54863 | 0.0 | 1.54 Output | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.00 Modify | 0.0023656 | 0.0023656 | 0.0023656 | 0.0 | 0.01 Other | | 1.362 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787951 -215.23262 -215.23262 7.4246832 45.776175 -63.324358 39.822232 -215.23262 0 788000 -215.23281 -215.23281 0.99393689 0.67873034 2.5067138 -0.20363351 -215.23281 0 788100 -215.23281 -215.23281 -1.1207612 -1.8147077 -0.94056756 -0.60700823 -215.23281 0 788200 -215.23282 -215.23282 0.29856674 0.443201 0.45892331 -0.006424088 -215.23282 0 788300 -215.23282 -215.23282 -0.065962812 0.028448179 -0.22893993 0.0026033174 -215.23282 0 788400 -215.23282 -215.23282 -0.0033172299 -0.00096530058 -0.06373851 0.054752121 -215.23282 0 788500 -215.23282 -215.23282 -0.00068757803 -0.017006929 -0.058599751 0.073543946 -215.23282 0 788600 -215.23282 -215.23282 0.0045792341 0.022186411 0.003377281 -0.01182599 -215.23282 0 788700 -215.23282 -215.23282 -6.8018347e-05 -6.4949917e-05 -6.1835023e-05 -7.72701e-05 -215.23282 0 788800 -215.23282 -215.23282 -1.8674767e-10 9.864226e-10 -2.4875237e-09 9.4085807e-10 -215.23282 0 788900 -215.23282 -215.23282 -3.7704445e-09 -1.9791607e-09 -3.683612e-09 -5.6485606e-09 -215.23282 0 788934 -215.23282 -215.23282 -1.8867883e-09 -1.3077842e-09 -3.7829198e-09 -5.6966092e-10 -215.23282 0 Loop time of 42.3835 on 1 procs for 983 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 = -215.232624143 -215.232816397 -215.232816397 Force two-norm initial, final = 0.274353 1.42591e-11 Force max component initial, final = 0.197037 1.17744e-11 Final line search alpha, max atom move = 1 1.17744e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.377 | 39.377 | 39.377 | 0.0 | 92.91 Neigh | 0.43097 | 0.43097 | 0.43097 | 0.0 | 1.02 Comm | 0.75351 | 0.75351 | 0.75351 | 0.0 | 1.78 Output | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.00 Modify | 0.0028358 | 0.0028358 | 0.0028358 | 0.0 | 0.01 Other | | 1.819 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 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 : 788934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788934 -215.19767 -215.19767 14.902586 22.084749 -57.891421 80.51443 -215.19767 0 789000 -215.19825 -215.19825 -0.90687791 1.1131084 0.36285204 -4.1965942 -215.19825 0 789100 -215.19826 -215.19826 1.0243347 0.84046675 -0.20289669 2.4354339 -215.19826 0 789200 -215.19826 -215.19826 0.23223493 0.28659049 0.082683186 0.32743111 -215.19826 0 789300 -215.19826 -215.19826 -0.10537056 -0.060419716 -0.14232692 -0.11336505 -215.19826 0 789400 -215.19826 -215.19826 0.0034132977 0.028540482 -0.04073822 0.022437631 -215.19826 0 789500 -215.19826 -215.19826 0.0006594626 -0.0011630523 0.0012451171 0.001896323 -215.19826 0 789600 -215.19826 -215.19826 0.00073705802 0.0026186937 -0.0035887282 0.0031812086 -215.19826 0 789679 -215.19826 -215.19826 -4.2339229e-06 -1.6669214e-06 -6.7052463e-06 -4.3296011e-06 -215.19826 0 Loop time of 32.6993 on 1 procs for 745 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 = -215.197665357 -215.198263275 -215.198263275 Force two-norm initial, final = 0.320946 4.8692e-08 Force max component initial, final = 0.250536 2.08711e-08 Final line search alpha, max atom move = 0.5 1.04356e-08 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.911 | 29.911 | 29.911 | 0.0 | 91.47 Neigh | 0.93628 | 0.93628 | 0.93628 | 0.0 | 2.86 Comm | 0.58361 | 0.58361 | 0.58361 | 0.0 | 1.78 Output | 0.016755 | 0.016755 | 0.016755 | 0.0 | 0.05 Modify | 0.038745 | 0.038745 | 0.038745 | 0.0 | 0.12 Other | | 1.213 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 71 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 : 789679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789679 -215.14652 -215.14652 22.145173 -2.7918399 -50.715408 119.94277 -215.14652 0 789700 -215.14761 -215.14761 16.578143 -3.0454201 27.899249 24.880602 -215.14761 0 789800 -215.14776 -215.14776 -0.2062135 -0.15228119 -0.34186 -0.12449931 -215.14776 0 789900 -215.14777 -215.14777 0.13137439 0.33255744 -0.59061991 0.65218563 -215.14777 0 790000 -215.14777 -215.14777 0.062419635 -0.0049037418 0.069425766 0.12273688 -215.14777 0 790100 -215.14777 -215.14777 0.0056741348 0.001263138 0.0052978576 0.010461409 -215.14777 0 790200 -215.14777 -215.14777 -0.00010974919 -0.0020928604 0.00053095631 0.0012326565 -215.14777 0 790300 -215.14777 -215.14777 -2.8460995e-05 -1.6612905e-05 -3.8786718e-05 -2.9983361e-05 -215.14777 0 790400 -215.14777 -215.14777 -1.4626271e-06 -1.5312874e-06 -1.419679e-06 -1.4369149e-06 -215.14777 0 790500 -215.14777 -215.14777 -1.134082e-08 -1.6377034e-08 -1.0379047e-08 -7.2663787e-09 -215.14777 0 790554 -215.14777 -215.14777 6.9285766e-10 1.7920114e-09 6.5091029e-10 -3.6434868e-10 -215.14777 0 Loop time of 38.2591 on 1 procs for 875 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 = -215.146523636 -215.147765603 -215.147765603 Force two-norm initial, final = 0.413449 8.38022e-12 Force max component initial, final = 0.373259 5.5777e-12 Final line search alpha, max atom move = 1 5.5777e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.236 | 35.236 | 35.236 | 0.0 | 92.10 Neigh | 0.67797 | 0.67797 | 0.67797 | 0.0 | 1.77 Comm | 0.57585 | 0.57585 | 0.57585 | 0.0 | 1.51 Output | 0.020971 | 0.020971 | 0.020971 | 0.0 | 0.05 Modify | 0.0038605 | 0.0038605 | 0.0038605 | 0.0 | 0.01 Other | | 1.744 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790554 -215.08214 -215.08214 28.509184 -26.198196 -42.878927 154.60467 -215.08214 0 790600 -215.08401 -215.08401 -5.8729598 0.15986142 -6.3547851 -11.423956 -215.08401 0 790700 -215.08411 -215.08411 -0.78163963 -0.76088947 -1.525023 -0.059006424 -215.08411 0 790800 -215.08411 -215.08411 -0.19790536 0.5510821 -1.1234412 -0.021356924 -215.08411 0 790900 -215.08411 -215.08411 -0.048087469 -0.29014791 0.16824685 -0.022361346 -215.08411 0 791000 -215.08411 -215.08411 -0.023097275 -0.12541957 0.072539346 -0.016411599 -215.08411 0 791100 -215.08411 -215.08411 -0.00011814734 -0.00019033553 0.00063949296 -0.00080359946 -215.08411 0 791200 -215.08411 -215.08411 -2.058966e-05 8.6730972e-05 -0.00016584079 1.7340841e-05 -215.08411 0 791260 -215.08411 -215.08411 3.7171342e-09 -4.4954557e-08 -3.2429086e-08 8.8535046e-08 -215.08411 0 Loop time of 30.9907 on 1 procs for 706 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 = -215.082142367 -215.084114388 -215.084114388 Force two-norm initial, final = 0.51648 6.57866e-09 Force max component initial, final = 0.481194 1.76388e-09 Final line search alpha, max atom move = 0.5 8.8194e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.472 | 28.472 | 28.472 | 0.0 | 91.87 Neigh | 0.85137 | 0.85137 | 0.85137 | 0.0 | 2.75 Comm | 0.46963 | 0.46963 | 0.46963 | 0.0 | 1.52 Output | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.00 Modify | 0.0020351 | 0.0020351 | 0.0020351 | 0.0 | 0.01 Other | | 1.196 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791260 -215.00856 -215.00856 32.821185 -46.477263 -35.206174 180.14699 -215.00856 0 791300 -215.01099 -215.01099 3.5578981 5.0696563 2.6830401 2.9209979 -215.01099 0 791400 -215.01114 -215.01114 -1.9316861 -6.1891001 1.3100135 -0.91597186 -215.01114 0 791500 -215.01115 -215.01115 1.132154 0.91320183 3.0300624 -0.54680219 -215.01115 0 791600 -215.01116 -215.01116 -0.012871569 -0.017861891 0.35625307 -0.37700588 -215.01116 0 791700 -215.01116 -215.01116 -0.081394859 -0.13101716 -0.076199569 -0.036967846 -215.01116 0 791800 -215.01116 -215.01116 -0.011588513 -0.015332414 -0.020635788 0.0012026631 -215.01116 0 791900 -215.01116 -215.01116 0.049450187 -0.044467918 0.071148024 0.12167046 -215.01116 0 792000 -215.01116 -215.01116 -0.0018439904 -0.0021424145 -0.0034742832 8.4726379e-05 -215.01116 0 792100 -215.01116 -215.01116 0.0013011925 0.00075883086 0.0018592997 0.0012854471 -215.01116 0 792157 -215.01116 -215.01116 -0.0015975135 -0.0019511854 -0.0018970459 -0.00094430906 -215.01116 0 Loop time of 39.7118 on 1 procs for 897 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 = -215.008561183 -215.011157392 -215.011157392 Force two-norm initial, final = 0.601493 9.02014e-06 Force max component initial, final = 0.560795 6.07666e-06 Final line search alpha, max atom move = 1 6.07666e-06 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.225 | 36.225 | 36.225 | 0.0 | 91.22 Neigh | 1.2928 | 1.2928 | 1.2928 | 0.0 | 3.26 Comm | 0.57467 | 0.57467 | 0.57467 | 0.0 | 1.45 Output | 0.021205 | 0.021205 | 0.021205 | 0.0 | 0.05 Modify | 0.022998 | 0.022998 | 0.022998 | 0.0 | 0.06 Other | | 1.575 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792157 -214.93023 -214.93023 35.234719 -61.948059 -27.881187 195.5334 -214.93023 0 792200 -214.93303 -214.93303 0.39904298 -0.23934212 2.1221517 -0.68568063 -214.93303 0 792300 -214.93319 -214.93319 -0.45344252 -0.40367285 -0.29840793 -0.65824679 -214.93319 0 792400 -214.93319 -214.93319 -0.043481509 -0.14604276 -0.073545119 0.089143352 -214.93319 0 792500 -214.93319 -214.93319 -0.0098398286 0.023172901 -0.030365488 -0.022326899 -214.93319 0 792600 -214.93319 -214.93319 0.06963602 0.058466851 0.10785558 0.042585628 -214.93319 0 792700 -214.93319 -214.93319 -0.02470401 0.0006803122 -0.082415611 0.0076232693 -214.93319 0 792800 -214.93319 -214.93319 -0.010329517 -0.035568949 0.014273144 -0.0096927471 -214.93319 0 792900 -214.93319 -214.93319 -0.012497706 -0.017253256 -0.03050965 0.010269789 -214.93319 0 793000 -214.93319 -214.93319 -0.00039896834 -0.00090712177 -0.00030288162 1.3098376e-05 -214.93319 0 793100 -214.93319 -214.93319 -4.1528504e-05 -9.8790219e-05 -7.5783209e-06 -1.8216973e-05 -214.93319 0 793200 -214.93319 -214.93319 -3.293636e-05 -3.47364e-05 -6.9064999e-05 4.9923203e-06 -214.93319 0 793300 -214.93319 -214.93319 -2.2254443e-08 -1.1415372e-07 -1.6717739e-07 2.1456778e-07 -214.93319 0 793400 -214.93319 -214.93319 7.5189805e-09 7.6389624e-09 1.6181187e-08 -1.2632082e-09 -214.93319 0 793500 -214.93319 -214.93319 1.9719619e-09 2.493625e-09 3.5208846e-10 3.0701723e-09 -214.93319 0 793502 -214.93319 -214.93319 -2.2762937e-09 -3.3126386e-09 -1.061132e-09 -2.4551105e-09 -214.93319 0 Loop time of 58.506 on 1 procs for 1345 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 = -214.930229921 -214.933190245 -214.933190245 Force two-norm initial, final = 0.657314 1.38724e-11 Force max component initial, final = 0.608827 1.03197e-11 Final line search alpha, max atom move = 1 1.03197e-11 Iterations, force evaluations = 1345 2690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.155 | 54.155 | 54.155 | 0.0 | 92.56 Neigh | 1.0735 | 1.0735 | 1.0735 | 0.0 | 1.83 Comm | 0.8605 | 0.8605 | 0.8605 | 0.0 | 1.47 Output | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.00 Modify | 0.024297 | 0.024297 | 0.024297 | 0.0 | 0.04 Other | | 2.392 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75054 ave 75054 max 75054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75054 Ave neighs/atom = 647.017 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793502 -214.85133 -214.85133 36.199596 -71.415242 -21.4731 201.48713 -214.85133 0 793600 -214.8543 -214.8543 -0.13964504 0.39995378 3.0189611 -3.83785 -214.8543 0 793700 -214.85435 -214.85435 -0.9073737 -1.4377347 -0.68693991 -0.59744649 -214.85435 0 793800 -214.85435 -214.85435 0.68007231 1.2925044 0.92375119 -0.17603862 -214.85435 0 793900 -214.85436 -214.85436 -0.075194707 -0.065850217 -0.072104924 -0.087628982 -214.85436 0 794000 -214.85436 -214.85436 -0.0022350047 -0.0035287506 -0.0041144529 0.00093818925 -214.85436 0 794100 -214.85436 -214.85436 -1.845883e-05 0.00011073826 1.0362781e-06 -0.00016715103 -214.85436 0 794200 -214.85436 -214.85436 3.6037142e-05 1.5753405e-05 3.3764559e-05 5.8593461e-05 -214.85436 0 794208 -214.85436 -214.85436 1.3799625e-08 -1.9104693e-07 -1.3998739e-06 1.6323197e-06 -214.85436 0 Loop time of 31.6375 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 = -214.851329566 -214.854360901 -214.854360901 Force two-norm initial, final = 0.68187 3.79593e-08 Force max component initial, final = 0.627518 8.62211e-09 Final line search alpha, max atom move = 0.5 4.31106e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.454 | 28.454 | 28.454 | 0.0 | 89.94 Neigh | 1.4151 | 1.4151 | 1.4151 | 0.0 | 4.47 Comm | 0.40444 | 0.40444 | 0.40444 | 0.0 | 1.28 Output | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.00 Modify | 0.0020475 | 0.0020475 | 0.0020475 | 0.0 | 0.01 Other | | 1.362 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75062 ave 75062 max 75062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75062 Ave neighs/atom = 647.086 Neighbor list builds = 113 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794208 -214.83781 -214.83781 7.1662976 -1.2525774 -18.23109 40.98256 -214.83781 0 794300 -214.83794 -214.83794 0.23254197 -0.073259241 0.68068123 0.090203906 -214.83794 0 794400 -214.83794 -214.83794 -0.075486649 -0.061907552 -0.10508221 -0.059470187 -214.83794 0 794500 -214.83794 -214.83794 -0.0087690007 -0.0083625914 -0.050894932 0.032950521 -214.83794 0 794600 -214.83794 -214.83794 0.018160769 -0.004888857 0.03854425 0.020826914 -214.83794 0 794700 -214.83794 -214.83794 6.2962059e-05 9.3912599e-05 -0.00020796855 0.00030294213 -214.83794 0 794800 -214.83794 -214.83794 -5.5409334e-07 -5.6011892e-07 -5.0178442e-07 -6.0037668e-07 -214.83794 0 794900 -214.83794 -214.83794 2.2503174e-09 3.7446498e-09 2.1190905e-09 8.872119e-10 -214.83794 0 795000 -214.83794 -214.83794 -7.9652743e-10 -2.1328983e-09 4.9583786e-10 -7.525219e-10 -214.83794 0 795041 -214.83794 -214.83794 -1.4647246e-09 -5.0369665e-09 1.5715829e-09 -9.2879013e-10 -214.83794 0 Loop time of 35.7523 on 1 procs for 833 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 = -214.837808777 -214.837937404 -214.837937404 Force two-norm initial, final = 0.142313 1.67702e-11 Force max component initial, final = 0.12767 1.56921e-11 Final line search alpha, max atom move = 1 1.56921e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.594 | 33.594 | 33.594 | 0.0 | 93.96 Neigh | 0.19665 | 0.19665 | 0.19665 | 0.0 | 0.55 Comm | 0.33814 | 0.33814 | 0.33814 | 0.0 | 0.95 Output | 0.020839 | 0.020839 | 0.020839 | 0.0 | 0.06 Modify | 0.002279 | 0.002279 | 0.002279 | 0.0 | 0.01 Other | | 1.601 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75054 ave 75054 max 75054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75054 Ave neighs/atom = 647.017 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 : 795041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795041 -214.75721 -214.75721 35.912978 -75.00454 -19.125488 201.86896 -214.75721 0 795100 -214.76005 -214.76005 -1.4051875 -0.97239953 -3.5465382 0.3033752 -214.76005 0 795200 -214.76015 -214.76015 -0.37842524 -0.97335317 0.03341119 -0.19533375 -214.76015 0 795300 -214.76015 -214.76015 0.35780189 0.19936773 0.12720571 0.74683222 -214.76015 0 795400 -214.76015 -214.76015 -0.017549126 -0.0031231195 -0.016377644 -0.033146614 -214.76015 0 795500 -214.76015 -214.76015 -0.096431798 0.077805465 -0.22999173 -0.13710913 -214.76015 0 795600 -214.76015 -214.76015 -0.031986632 -0.087339804 0.0023991087 -0.0110192 -214.76015 0 795700 -214.76015 -214.76015 -0.0043912451 -0.002265346 -0.0071509897 -0.0037573995 -214.76015 0 795800 -214.76015 -214.76015 -0.0011338522 0.0083144221 -0.0081712957 -0.0035446829 -214.76015 0 795900 -214.76015 -214.76015 -3.9326933e-05 -6.021127e-05 -4.6822528e-05 -1.0947e-05 -214.76015 0 796000 -214.76015 -214.76015 -7.9410095e-07 1.5853173e-06 -1.9907992e-06 -1.9768209e-06 -214.76015 0 796100 -214.76015 -214.76015 -2.5302422e-08 5.2822594e-08 4.9105187e-08 -1.7783505e-07 -214.76015 0 796200 -214.76015 -214.76015 1.4138353e-08 7.6844714e-08 2.6283709e-08 -6.0713365e-08 -214.76015 0 796218 -214.76015 -214.76015 -2.1355277e-09 1.2385224e-08 6.2216282e-09 -2.5013436e-08 -214.76015 0 Loop time of 51.3888 on 1 procs for 1177 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 = -214.757214158 -214.760154952 -214.760154952 Force two-norm initial, final = 0.686022 9.24077e-11 Force max component initial, final = 0.628902 7.79102e-11 Final line search alpha, max atom move = 1 7.79102e-11 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.662 | 47.662 | 47.662 | 0.0 | 92.75 Neigh | 0.91618 | 0.91618 | 0.91618 | 0.0 | 1.78 Comm | 0.83286 | 0.83286 | 0.83286 | 0.0 | 1.62 Output | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.00 Modify | 0.0032976 | 0.0032976 | 0.0032976 | 0.0 | 0.01 Other | | 1.974 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 85 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 : 796218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796218 -214.68617 -214.68617 32.916198 -73.54365 -14.395466 186.68771 -214.68617 0 796300 -214.68862 -214.68862 -0.87949979 1.1822825 -3.1761391 -0.64464286 -214.68862 0 796400 -214.68865 -214.68865 0.30347079 0.51590363 0.17169452 0.22281421 -214.68865 0 796500 -214.68865 -214.68865 0.41717702 0.11467773 0.58465623 0.55219711 -214.68865 0 796600 -214.68865 -214.68865 -0.0056188801 -0.41846158 0.36382349 0.037781445 -214.68865 0 796700 -214.68865 -214.68865 -0.016191552 -0.063095504 0.011128986 0.0033918626 -214.68865 0 796800 -214.68865 -214.68865 0.00036901864 0.0019920677 0.00043057845 -0.0013155903 -214.68865 0 796900 -214.68865 -214.68865 -0.00014203747 -0.00042928421 -0.00065010979 0.00065328159 -214.68865 0 797000 -214.68865 -214.68865 7.5210494e-06 -5.5228796e-05 1.4918761e-05 6.2873183e-05 -214.68865 0 797063 -214.68865 -214.68865 2.3146412e-07 3.7185838e-07 1.0530479e-07 2.1722919e-07 -214.68865 0 Loop time of 36.2676 on 1 procs for 845 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 = -214.686171761 -214.688648609 -214.688648609 Force two-norm initial, final = 0.638247 1.39178e-09 Force max component initial, final = 0.58176 1.15937e-09 Final line search alpha, max atom move = 1 1.15937e-09 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.204 | 33.204 | 33.204 | 0.0 | 91.55 Neigh | 0.89785 | 0.89785 | 0.89785 | 0.0 | 2.48 Comm | 0.57198 | 0.57198 | 0.57198 | 0.0 | 1.58 Output | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.00 Modify | 0.04441 | 0.04441 | 0.04441 | 0.0 | 0.12 Other | | 1.549 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74842 ave 74842 max 74842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74842 Ave neighs/atom = 645.19 Neighbor list builds = 75 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797063 -214.6238 -214.6238 29.39987 -68.013087 -10.244942 166.45764 -214.6238 0 797100 -214.62555 -214.62555 4.7948328 -6.1546208 -5.5231375 26.062257 -214.62555 0 797200 -214.62571 -214.62571 4.6890945 1.2142274 5.038162 7.814894 -214.62571 0 797300 -214.62572 -214.62572 0.26163403 1.1501484 -0.18114637 -0.18409998 -214.62572 0 797400 -214.62572 -214.62572 -0.31828055 -0.13789075 -0.25138217 -0.56556874 -214.62572 0 797500 -214.62572 -214.62572 -0.023023954 -0.059388237 -0.0016476358 -0.0080359878 -214.62572 0 797600 -214.62572 -214.62572 -0.016501953 -0.017083854 -0.016666191 -0.015755814 -214.62572 0 797700 -214.62572 -214.62572 -0.007078966 0.031743042 -0.046773363 -0.006206577 -214.62572 0 797800 -214.62572 -214.62572 -0.0063848641 0.00084649072 -0.017128314 -0.0028727689 -214.62572 0 797894 -214.62572 -214.62572 9.773257e-06 7.4288101e-05 -1.5323912e-05 -2.9644418e-05 -214.62572 0 Loop time of 34.8205 on 1 procs for 831 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.623797442 -214.625717482 -214.625717482 Force two-norm initial, final = 0.571246 5.43565e-07 Force max component initial, final = 0.518848 2.31659e-07 Final line search alpha, max atom move = 1 2.31659e-07 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.389 | 31.389 | 31.389 | 0.0 | 90.14 Neigh | 1.4452 | 1.4452 | 1.4452 | 0.0 | 4.15 Comm | 0.62542 | 0.62542 | 0.62542 | 0.0 | 1.80 Output | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.00 Modify | 0.0022676 | 0.0022676 | 0.0022676 | 0.0 | 0.01 Other | | 1.358 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74766 ave 74766 max 74766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74766 Ave neighs/atom = 644.534 Neighbor list builds = 118 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797894 -214.57175 -214.57175 24.670271 -58.747977 -7.2791512 140.03794 -214.57175 0 797900 -214.57265 -214.57265 0.57295815 2.5535106 -0.53655096 -0.29808519 -214.57265 0 798000 -214.57309 -214.57309 6.238192 18.669905 2.9076389 -2.8629683 -214.57309 0 798100 -214.5731 -214.5731 0.019743262 -0.27115573 0.21720048 0.11318504 -214.5731 0 798200 -214.5731 -214.5731 0.015379396 -0.011031462 0.0077107271 0.049458923 -214.5731 0 798300 -214.5731 -214.5731 0.00012955744 0.00057952851 0.0017404679 -0.0019313241 -214.5731 0 798400 -214.5731 -214.5731 2.2686662e-05 6.7072371e-07 1.7563121e-05 4.9826141e-05 -214.5731 0 798450 -214.5731 -214.5731 4.2817802e-07 1.8655116e-07 6.3450755e-07 4.6347535e-07 -214.5731 0 Loop time of 23.1417 on 1 procs for 556 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.571754681 -214.573098549 -214.573098549 Force two-norm initial, final = 0.482152 3.76488e-09 Force max component initial, final = 0.436597 1.97847e-09 Final line search alpha, max atom move = 1 1.97847e-09 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.057 | 21.057 | 21.057 | 0.0 | 90.99 Neigh | 0.69238 | 0.69238 | 0.69238 | 0.0 | 2.99 Comm | 0.41259 | 0.41259 | 0.41259 | 0.0 | 1.78 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.00156 | 0.00156 | 0.00156 | 0.0 | 0.01 Other | | 0.9775 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 Neighbor list builds = 68 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798450 -214.53121 -214.53121 19.367585 -46.862757 -4.9972264 109.96274 -214.53121 0 798500 -214.53199 -214.53199 -1.1295996 -2.6753637 -5.8327194 5.1192845 -214.53199 0 798600 -214.53203 -214.53203 -0.16314503 0.41876992 -0.1841546 -0.72405041 -214.53203 0 798700 -214.53203 -214.53203 -0.032759963 -0.075315265 -0.038551799 0.015587175 -214.53203 0 798800 -214.53203 -214.53203 0.087484078 0.10236722 0.10941552 0.050669499 -214.53203 0 798900 -214.53203 -214.53203 -0.0055105626 -0.0069221392 -0.011991039 0.0023814904 -214.53203 0 799000 -214.53203 -214.53203 3.1075673e-05 2.8698813e-05 2.5160853e-05 3.9367351e-05 -214.53203 0 799053 -214.53203 -214.53203 -4.1880396e-07 1.6091291e-06 -2.8778791e-06 1.2338086e-08 -214.53203 0 Loop time of 24.8638 on 1 procs for 603 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.531211318 -214.532030443 -214.532030443 Force two-norm initial, final = 0.379364 1.48379e-08 Force max component initial, final = 0.342899 8.97508e-09 Final line search alpha, max atom move = 1 8.97508e-09 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.939 | 22.939 | 22.939 | 0.0 | 92.26 Neigh | 0.59694 | 0.59694 | 0.59694 | 0.0 | 2.40 Comm | 0.19176 | 0.19176 | 0.19176 | 0.0 | 0.77 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.001632 | 0.001632 | 0.001632 | 0.0 | 0.01 Other | | 1.134 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74694 ave 74694 max 74694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74694 Ave neighs/atom = 643.914 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799053 -214.50296 -214.50296 13.178986 -33.219832 -3.2337834 75.990573 -214.50296 0 799100 -214.50334 -214.50334 4.2708328 7.3080088 1.7855761 3.7189136 -214.50334 0 799200 -214.50336 -214.50336 -0.23072372 -0.56162957 -0.084491845 -0.046049733 -214.50336 0 799300 -214.50336 -214.50336 -0.21520823 -0.23316535 -0.082705805 -0.32975353 -214.50336 0 799400 -214.50336 -214.50336 -0.013454472 -0.067387595 0.022148966 0.0048752146 -214.50336 0 799500 -214.50336 -214.50336 0.004214001 0.031244812 -0.038335224 0.019732415 -214.50336 0 799600 -214.50336 -214.50336 -0.00012464347 -0.00026638938 -0.0095129527 0.0094054116 -214.50336 0 799700 -214.50336 -214.50336 0.00047890728 0.00061921116 0.00052992587 0.00028758479 -214.50336 0 799795 -214.50336 -214.50336 8.1599432e-07 1.3723542e-05 -1.8171993e-05 6.8964338e-06 -214.50336 0 Loop time of 30.3557 on 1 procs for 742 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -214.502962151 -214.503360947 -214.503360947 Force two-norm initial, final = 0.263278 5.49153e-07 Force max component initial, final = 0.237 1.20186e-07 Final line search alpha, max atom move = 0.5 6.0093e-08 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.883 | 27.883 | 27.883 | 0.0 | 91.85 Neigh | 0.61472 | 0.61472 | 0.61472 | 0.0 | 2.03 Comm | 0.48808 | 0.48808 | 0.48808 | 0.0 | 1.61 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.00 Modify | 0.0019472 | 0.0019472 | 0.0019472 | 0.0 | 0.01 Other | | 1.367 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74646 ave 74646 max 74646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74646 Ave neighs/atom = 643.5 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799795 -214.48751 -214.48751 7.6905765 -18.001852 -1.3441978 42.41778 -214.48751 0 799800 -214.48759 -214.48759 -6.5765516 -2.1457559 -10.277565 -7.306334 -214.48759 0 799900 -214.48763 -214.48763 0.35473399 0.66270367 0.54056812 -0.13906983 -214.48763 0 800000 -214.48763 -214.48763 0.40232694 0.46817165 0.45096934 0.28783983 -214.48763 0 800100 -214.48763 -214.48763 0.32866843 0.54945049 0.070235721 0.36631909 -214.48763 0 800200 -214.48763 -214.48763 -0.0031109591 0.0023729032 0.0012672938 -0.012973074 -214.48763 0 800300 -214.48763 -214.48763 0.0035976551 -0.0047743455 0.020511787 -0.0049444762 -214.48763 0 800356 -214.48763 -214.48763 0.0002382908 0.00028519877 0.00026368659 0.00016598702 -214.48763 0 Loop time of 22.7557 on 1 procs for 561 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.487506382 -214.487632153 -214.487632153 Force two-norm initial, final = 0.146265 2.38192e-06 Force max component initial, final = 0.132307 8.89677e-07 Final line search alpha, max atom move = 1 8.89677e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.181 | 21.181 | 21.181 | 0.0 | 93.08 Neigh | 0.24796 | 0.24796 | 0.24796 | 0.0 | 1.09 Comm | 0.43988 | 0.43988 | 0.43988 | 0.0 | 1.93 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.0015402 | 0.0015402 | 0.0015402 | 0.0 | 0.01 Other | | 0.8846 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74630 ave 74630 max 74630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74630 Ave neighs/atom = 643.362 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 : 800356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800356 -214.48511 -214.48511 1.1149081 -3.1047738 -0.25116174 6.7006599 -214.48511 0 800400 -214.48512 -214.48512 0.10198219 0.47168363 0.6628591 -0.82859617 -214.48512 0 800500 -214.48512 -214.48512 -0.084671113 -0.12734089 0.044875017 -0.17154747 -214.48512 0 800600 -214.48512 -214.48512 7.6378714e-05 -0.00060242425 3.9093468e-05 0.00079246692 -214.48512 0 800700 -214.48512 -214.48512 0.00091805909 0.00040251643 0.0014872651 0.00086439572 -214.48512 0 800800 -214.48512 -214.48512 -7.490926e-07 -1.5109708e-07 -7.156204e-07 -1.3805603e-06 -214.48512 0 800854 -214.48512 -214.48512 -1.0165736e-08 1.8276984e-08 -3.084734e-08 -1.792685e-08 -214.48512 0 Loop time of 20.0702 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 = -214.485111761 -214.485121222 -214.485121222 Force two-norm initial, final = 0.024208 1.57433e-10 Force max component initial, final = 0.0209016 9.62238e-11 Final line search alpha, max atom move = 1 9.62238e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.877 | 18.877 | 18.877 | 0.0 | 94.05 Neigh | 0.073226 | 0.073226 | 0.073226 | 0.0 | 0.36 Comm | 0.20615 | 0.20615 | 0.20615 | 0.0 | 1.03 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.0013888 | 0.0013888 | 0.0013888 | 0.0 | 0.01 Other | | 0.9124 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74634 ave 74634 max 74634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74634 Ave neighs/atom = 643.397 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 : 800854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800854 -214.49581 -214.49581 -4.945639 12.482521 1.0411265 -28.360565 -214.49581 0 800900 -214.49586 -214.49586 -0.26091333 0.83226232 -0.33317796 -1.2818243 -214.49586 0 801000 -214.49587 -214.49587 -0.72805077 -1.0315897 -0.66557771 -0.48698488 -214.49587 0 801100 -214.49587 -214.49587 -0.12564344 0.036026826 -0.40771394 -0.0052431988 -214.49587 0 801200 -214.49587 -214.49587 0.050669356 -0.087146661 0.38885095 -0.14969623 -214.49587 0 801300 -214.49587 -214.49587 0.017382913 -0.024126999 -0.022993762 0.0992695 -214.49587 0 801400 -214.49587 -214.49587 0.0015037243 0.067019106 -0.0060320616 -0.056475872 -214.49587 0 801500 -214.49587 -214.49587 -0.019523816 -0.053901158 0.0026464541 -0.0073167427 -214.49587 0 801600 -214.49587 -214.49587 0.00019257953 0.00022960439 0.0005629486 -0.0002148144 -214.49587 0 801700 -214.49587 -214.49587 1.2528801e-05 1.2912732e-05 1.4599003e-05 1.0074667e-05 -214.49587 0 801800 -214.49587 -214.49587 1.6020314e-09 -5.6189812e-09 -2.6863964e-08 3.728904e-08 -214.49587 0 801900 -214.49587 -214.49587 2.0166964e-09 1.2322673e-09 1.2444565e-09 3.5733653e-09 -214.49587 0 802000 -214.49587 -214.49587 1.5579756e-09 -2.5078748e-09 1.319614e-09 5.8621877e-09 -214.49587 0 802100 -214.49587 -214.49587 -2.2777546e-09 -1.3382775e-09 -4.1318346e-09 -1.3631518e-09 -214.49587 0 802118 -214.49587 -214.49587 -7.9761735e-11 -1.8329219e-10 -1.6759865e-10 1.1160563e-10 -214.49587 0 Loop time of 50.7676 on 1 procs for 1264 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.495807366 -214.495868764 -214.495868764 Force two-norm initial, final = 0.0984849 1.36425e-12 Force max component initial, final = 0.088467 5.71712e-13 Final line search alpha, max atom move = 1 5.71712e-13 Iterations, force evaluations = 1264 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.616 | 47.616 | 47.616 | 0.0 | 93.79 Neigh | 0.093432 | 0.093432 | 0.093432 | 0.0 | 0.18 Comm | 0.84417 | 0.84417 | 0.84417 | 0.0 | 1.66 Output | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.00 Modify | 0.064705 | 0.064705 | 0.064705 | 0.0 | 0.13 Other | | 2.148 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74598 ave 74598 max 74598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74598 Ave neighs/atom = 643.086 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 : 802118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802118 -214.51943 -214.51943 -11.047447 26.663514 2.563403 -62.369258 -214.51943 0 802200 -214.51969 -214.51969 0.80868757 1.6225482 3.2880034 -2.4844888 -214.51969 0 802300 -214.5197 -214.5197 -0.40379653 -0.77848612 -0.7215194 0.28861592 -214.5197 0 802400 -214.5197 -214.5197 -0.14784406 -0.38883709 -0.28697568 0.23228059 -214.5197 0 802500 -214.5197 -214.5197 -0.074922871 -0.37033084 0.11160032 0.033961906 -214.5197 0 802600 -214.5197 -214.5197 -0.048030787 -0.012667782 -0.17135208 0.039927503 -214.5197 0 802700 -214.5197 -214.5197 -0.016266736 -0.053421495 -0.0063454455 0.010966734 -214.5197 0 802800 -214.5197 -214.5197 -0.0040402633 0.0098540685 0.0020735807 -0.024048439 -214.5197 0 802900 -214.5197 -214.5197 -0.0034089787 -0.0027306857 -0.0012461178 -0.0062501326 -214.5197 0 803000 -214.5197 -214.5197 -5.8399993e-05 -0.00013790359 5.5605702e-05 -9.2902093e-05 -214.5197 0 803100 -214.5197 -214.5197 -2.7268839e-08 -1.0917944e-07 1.5877867e-07 -1.3140575e-07 -214.5197 0 803200 -214.5197 -214.5197 -6.1444159e-10 1.7208911e-08 -4.3903642e-09 -1.4661872e-08 -214.5197 0 803234 -214.5197 -214.5197 -1.9139837e-09 -1.3151976e-09 -1.1526057e-09 -3.274148e-09 -214.5197 0 Loop time of 45.6345 on 1 procs for 1116 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.519430058 -214.519704458 -214.519704458 Force two-norm initial, final = 0.215315 1.89096e-11 Force max component initial, final = 0.194545 1.02133e-11 Final line search alpha, max atom move = 1 1.02133e-11 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.501 | 42.501 | 42.501 | 0.0 | 93.13 Neigh | 0.74138 | 0.74138 | 0.74138 | 0.0 | 1.62 Comm | 0.72648 | 0.72648 | 0.72648 | 0.0 | 1.59 Output | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.00 Modify | 0.023457 | 0.023457 | 0.023457 | 0.0 | 0.05 Other | | 1.642 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74638 ave 74638 max 74638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74638 Ave neighs/atom = 643.431 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803234 -214.55556 -214.55556 -16.326483 40.58975 4.5764747 -94.145674 -214.55556 0 803300 -214.55617 -214.55617 -6.4034476 -8.9433933 -0.082678487 -10.184271 -214.55617 0 803400 -214.55618 -214.55618 1.0739082 2.1863002 -0.017089072 1.0525133 -214.55618 0 803500 -214.55618 -214.55618 0.32765698 0.27190523 -0.35432888 1.0653946 -214.55618 0 803600 -214.55619 -214.55619 0.14147993 -0.056655463 0.2723427 0.20875254 -214.55619 0 803700 -214.55619 -214.55619 0.11097511 0.05064376 0.26970684 0.012574724 -214.55619 0 803800 -214.55619 -214.55619 -0.058517278 -0.12113712 0.05839373 -0.11280845 -214.55619 0 803900 -214.55619 -214.55619 -0.0072552823 0.017972675 -0.018863631 -0.020874891 -214.55619 0 804000 -214.55619 -214.55619 -0.0016726406 -0.0021518875 0.0010690493 -0.0039350836 -214.55619 0 804100 -214.55619 -214.55619 -0.00079480045 -0.0013885599 -7.9156286e-05 -0.00091668517 -214.55619 0 804200 -214.55619 -214.55619 -0.0010095098 -0.00067510518 -0.0010558519 -0.0012975724 -214.55619 0 804300 -214.55619 -214.55619 -1.1426484e-06 0.00023275802 -0.00020219509 -3.3990878e-05 -214.55619 0 804400 -214.55619 -214.55619 -3.6183245e-08 -2.1203255e-08 -3.4473605e-08 -5.2872877e-08 -214.55619 0 804500 -214.55619 -214.55619 -4.7434261e-09 -2.8052838e-09 1.7512486e-09 -1.3176243e-08 -214.55619 0 804600 -214.55619 -214.55619 8.9982725e-10 1.4055381e-09 3.4059465e-10 9.5334905e-10 -214.55619 0 804700 -214.55619 -214.55619 -2.9288749e-10 -2.8462444e-10 4.6935998e-11 -6.4097404e-10 -214.55619 0 804715 -214.55619 -214.55619 3.4137094e-11 2.43401e-10 -3.3251409e-10 1.9152437e-10 -214.55619 0 Loop time of 60.37 on 1 procs for 1481 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.555557963 -214.556186697 -214.556186697 Force two-norm initial, final = 0.325477 1.593e-12 Force max component initial, final = 0.293636 1.037e-12 Final line search alpha, max atom move = 1 1.037e-12 Iterations, force evaluations = 1481 2962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.975 | 55.975 | 55.975 | 0.0 | 92.72 Neigh | 0.78036 | 0.78036 | 0.78036 | 0.0 | 1.29 Comm | 1.0688 | 1.0688 | 1.0688 | 0.0 | 1.77 Output | 0.017165 | 0.017165 | 0.017165 | 0.0 | 0.03 Modify | 0.0041308 | 0.0041308 | 0.0041308 | 0.0 | 0.01 Other | | 2.524 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74690 ave 74690 max 74690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74690 Ave neighs/atom = 643.879 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804715 -214.60349 -214.60349 -21.915448 51.877182 6.5790523 -124.20258 -214.60349 0 804800 -214.60456 -214.60456 0.90850562 -1.9356713 1.6756196 2.9855686 -214.60456 0 804900 -214.60459 -214.60459 -0.30071771 -0.32133919 -0.29346567 -0.28734826 -214.60459 0 805000 -214.60459 -214.60459 0.015787215 0.32263097 0.020906256 -0.29617558 -214.60459 0 805100 -214.60459 -214.60459 -0.22221927 -0.081267114 -0.41340921 -0.17198148 -214.60459 0 805200 -214.60459 -214.60459 0.031275778 0.071302843 0.021985095 0.00053939518 -214.60459 0 805300 -214.60459 -214.60459 0.00024890977 0.0013582061 -0.0033450732 0.0027335964 -214.60459 0 805400 -214.60459 -214.60459 -0.0013511422 -0.0016046921 -0.00066089365 -0.0017878409 -214.60459 0 805500 -214.60459 -214.60459 -2.1805867e-08 -9.2131059e-07 2.3821153e-06 -1.5262223e-06 -214.60459 0 805600 -214.60459 -214.60459 1.9537732e-09 -1.2987533e-09 -1.1431038e-09 8.3031767e-09 -214.60459 0 805609 -214.60459 -214.60459 -3.635363e-09 -9.8555735e-10 -3.356547e-09 -6.5639846e-09 -214.60459 0 Loop time of 37.0373 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.603485352 -214.604587438 -214.604587438 Force two-norm initial, final = 0.427355 2.75796e-11 Force max component initial, final = 0.387329 2.04721e-11 Final line search alpha, max atom move = 1 2.04721e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.077 | 34.077 | 34.077 | 0.0 | 92.01 Neigh | 0.90409 | 0.90409 | 0.90409 | 0.0 | 2.44 Comm | 0.58718 | 0.58718 | 0.58718 | 0.0 | 1.59 Output | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.00 Modify | 0.022873 | 0.022873 | 0.022873 | 0.0 | 0.06 Other | | 1.446 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 Neighbor list builds = 85 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805609 -214.6622 -214.6622 -26.22319 61.339203 9.1529445 -149.16172 -214.6622 0 805700 -214.66378 -214.66378 -0.12769164 12.229664 1.6988349 -14.311574 -214.66378 0 805800 -214.66382 -214.66382 -0.61576977 0.24213377 -0.93211498 -1.1573281 -214.66382 0 805900 -214.66383 -214.66383 0.34038771 0.36666292 0.34301251 0.3114877 -214.66383 0 806000 -214.66383 -214.66383 -0.0082711643 0.0031576291 0.029316325 -0.057287447 -214.66383 0 806100 -214.66383 -214.66383 -0.0099933733 -0.011031627 -0.011865838 -0.0070826548 -214.66383 0 806200 -214.66383 -214.66383 -0.0063457089 0.043931591 -0.040206746 -0.022761973 -214.66383 0 806300 -214.66383 -214.66383 -0.018378955 -0.016240207 -0.029893318 -0.0090033409 -214.66383 0 806400 -214.66383 -214.66383 -1.885562e-05 -4.2180171e-05 -4.6786967e-05 3.240028e-05 -214.66383 0 806500 -214.66383 -214.66383 -1.946797e-08 1.2787285e-06 -1.0583538e-06 -2.7877855e-07 -214.66383 0 806600 -214.66383 -214.66383 -9.5678055e-10 -5.8455932e-09 2.4168634e-09 5.5838816e-10 -214.66383 0 806624 -214.66383 -214.66383 4.3096537e-09 -1.0496604e-08 4.5961977e-09 1.8829368e-08 -214.66383 0 Loop time of 42.5006 on 1 procs for 1015 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.662195268 -214.663828954 -214.663828954 Force two-norm initial, final = 0.512381 7.15179e-11 Force max component initial, final = 0.465079 5.87171e-11 Final line search alpha, max atom move = 1 5.87171e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.601 | 38.601 | 38.601 | 0.0 | 90.83 Neigh | 1.4398 | 1.4398 | 1.4398 | 0.0 | 3.39 Comm | 0.72574 | 0.72574 | 0.72574 | 0.0 | 1.71 Output | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.00 Modify | 0.043669 | 0.043669 | 0.043669 | 0.0 | 0.10 Other | | 1.69 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74802 ave 74802 max 74802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74802 Ave neighs/atom = 644.845 Neighbor list builds = 128 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806624 -214.7302 -214.7302 -30.124457 68.017573 12.266921 -170.65787 -214.7302 0 806700 -214.73229 -214.73229 -0.92728766 -2.3797011 -2.543075 2.1409131 -214.73229 0 806800 -214.73237 -214.73237 -0.14934255 2.3168253 -0.62679662 -2.1380563 -214.73237 0 806900 -214.73237 -214.73237 0.0069925503 0.16245826 -0.22676237 0.085281755 -214.73237 0 807000 -214.73237 -214.73237 0.020608399 0.014462783 0.0013607234 0.046001691 -214.73237 0 807100 -214.73237 -214.73237 0.0014698209 0.0012623297 0.0014622042 0.0016849287 -214.73237 0 807200 -214.73237 -214.73237 0.0001454378 -9.6885648e-05 0.00010037667 0.00043282238 -214.73237 0 807300 -214.73237 -214.73237 1.26715e-07 -2.1687672e-07 -2.7541771e-08 6.2456348e-07 -214.73237 0 807400 -214.73237 -214.73237 4.4444344e-08 3.6728316e-08 4.5209511e-08 5.1395206e-08 -214.73237 0 807500 -214.73237 -214.73237 -4.6885006e-09 -6.6108268e-10 -5.3350748e-09 -8.0693443e-09 -214.73237 0 807537 -214.73237 -214.73237 8.0330599e-10 1.2729452e-09 3.8681498e-10 7.5015781e-10 -214.73237 0 Loop time of 38.2686 on 1 procs for 913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.730195797 -214.732374806 -214.732374806 Force two-norm initial, final = 0.584012 5.30589e-12 Force max component initial, final = 0.531988 3.96622e-12 Final line search alpha, max atom move = 1 3.96622e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.737 | 34.737 | 34.737 | 0.0 | 90.77 Neigh | 1.4103 | 1.4103 | 1.4103 | 0.0 | 3.69 Comm | 0.66291 | 0.66291 | 0.66291 | 0.0 | 1.73 Output | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.00 Modify | 0.0024393 | 0.0024393 | 0.0024393 | 0.0 | 0.01 Other | | 1.456 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 118 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807537 -214.80548 -214.80548 -32.98252 70.353317 16.248712 -185.54959 -214.80548 0 807600 -214.80796 -214.80796 -1.6303168 3.038232 -5.9739839 -1.9551984 -214.80796 0 807700 -214.80813 -214.80813 0.20472813 0.37039258 -0.01293606 0.25672788 -214.80813 0 807800 -214.80814 -214.80814 -0.044865055 0.03494314 -0.076979484 -0.092558823 -214.80814 0 807900 -214.80814 -214.80814 0.0042394337 0.0014754652 0.0064976918 0.0047451441 -214.80814 0 808000 -214.80814 -214.80814 -0.0020110866 0.00085395847 -0.0052763341 -0.0016108842 -214.80814 0 808100 -214.80814 -214.80814 -1.1004434e-05 -0.00010155039 9.2404227e-05 -2.3867142e-05 -214.80814 0 808200 -214.80814 -214.80814 -7.4952025e-07 -1.806303e-06 5.0633694e-07 -9.4859465e-07 -214.80814 0 808218 -214.80814 -214.80814 -3.0761638e-06 -1.6079718e-05 1.1733397e-05 -4.8821704e-06 -214.80814 0 Loop time of 29.1798 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 = -214.805483308 -214.808135662 -214.808135662 Force two-norm initial, final = 0.631697 6.41529e-08 Force max component initial, final = 0.578269 5.00866e-08 Final line search alpha, max atom move = 1 5.00866e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.88 | 25.88 | 25.88 | 0.0 | 88.69 Neigh | 1.6307 | 1.6307 | 1.6307 | 0.0 | 5.59 Comm | 0.47691 | 0.47691 | 0.47691 | 0.0 | 1.63 Output | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.00 Modify | 0.0018487 | 0.0018487 | 0.0018487 | 0.0 | 0.01 Other | | 1.19 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75018 ave 75018 max 75018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75018 Ave neighs/atom = 646.707 Neighbor list builds = 138 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808218 -214.88545 -214.88545 -34.18304 69.052715 21.629397 -193.23123 -214.88545 0 808300 -214.88831 -214.88831 0.25587123 1.8812423 6.1258935 -7.2395221 -214.88831 0 808400 -214.8884 -214.8884 -0.12587019 0.49146255 0.57905771 -1.4481308 -214.8884 0 808500 -214.88842 -214.88842 -0.23940435 -0.37023323 -0.1597162 -0.18826362 -214.88842 0 808600 -214.88842 -214.88842 -0.034561331 -0.05085529 -0.011700186 -0.041128518 -214.88842 0 808700 -214.88842 -214.88842 -0.049731711 -0.08610117 -0.16324718 0.10015322 -214.88842 0 808800 -214.88842 -214.88842 -0.0037829854 -0.0023632413 0.0017199124 -0.010705627 -214.88842 0 808900 -214.88842 -214.88842 -0.032457678 -0.03106512 -0.016624152 -0.049683762 -214.88842 0 809000 -214.88842 -214.88842 -3.241541e-07 6.1465711e-05 8.4873847e-05 -0.00014731202 -214.88842 0 809100 -214.88842 -214.88842 -1.0408524e-07 -1.4868156e-07 -9.9545786e-08 -6.4028374e-08 -214.88842 0 809200 -214.88842 -214.88842 -1.4601838e-09 -3.5086817e-09 1.1416743e-09 -2.0135441e-09 -214.88842 0 809242 -214.88842 -214.88842 -6.4187377e-10 1.0790443e-10 -5.3700626e-10 -1.4965195e-09 -214.88842 0 Loop time of 43.6415 on 1 procs for 1024 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.885453403 -214.888422039 -214.888422039 Force two-norm initial, final = 0.65483 7.96887e-12 Force max component initial, final = 0.602053 4.66381e-12 Final line search alpha, max atom move = 1 4.66381e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.795 | 38.795 | 38.795 | 0.0 | 88.90 Neigh | 2.3323 | 2.3323 | 2.3323 | 0.0 | 5.34 Comm | 0.81171 | 0.81171 | 0.81171 | 0.0 | 1.86 Output | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.00 Modify | 0.039461 | 0.039461 | 0.039461 | 0.0 | 0.09 Other | | 1.662 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75086 ave 75086 max 75086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75086 Ave neighs/atom = 647.293 Neighbor list builds = 194 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809242 -214.96683 -214.96683 -34.806549 61.805735 27.385501 -193.61088 -214.96683 0 809300 -214.96968 -214.96968 2.5289763 10.959831 -1.0999568 -2.2729455 -214.96968 0 809400 -214.96988 -214.96988 2.7563544 5.0232149 0.46400956 2.7818386 -214.96988 0 809500 -214.96989 -214.96989 -0.090578934 -0.47689117 0.16322493 0.041929435 -214.96989 0 809600 -214.96989 -214.96989 -0.010388315 -0.024625993 -0.017517503 0.010978551 -214.96989 0 809700 -214.96989 -214.96989 0.0016940169 0.0011888203 0.002044006 0.0018492244 -214.96989 0 809800 -214.96989 -214.96989 0.00011442277 6.0759643e-05 0.00013596234 0.00014654634 -214.96989 0 809900 -214.96989 -214.96989 1.9104896e-05 -2.6119471e-06 3.8826839e-05 2.1099796e-05 -214.96989 0 810000 -214.96989 -214.96989 5.5695167e-09 -5.6457788e-08 -4.8654203e-08 1.2182054e-07 -214.96989 0 810100 -214.96989 -214.96989 1.3529261e-09 5.9238974e-09 1.392622e-09 -3.2577411e-09 -214.96989 0 810189 -214.96989 -214.96989 -5.8088278e-10 1.1464113e-08 3.7252071e-09 -1.6931968e-08 -214.96989 0 Loop time of 39.6886 on 1 procs for 947 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.966825862 -214.969887651 -214.969887651 Force two-norm initial, final = 0.651022 6.51672e-11 Force max component initial, final = 0.603077 5.27547e-11 Final line search alpha, max atom move = 1 5.27547e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.125 | 36.125 | 36.125 | 0.0 | 91.02 Neigh | 1.4419 | 1.4419 | 1.4419 | 0.0 | 3.63 Comm | 0.67516 | 0.67516 | 0.67516 | 0.0 | 1.70 Output | 0.020884 | 0.020884 | 0.020884 | 0.0 | 0.05 Modify | 0.022938 | 0.022938 | 0.022938 | 0.0 | 0.06 Other | | 1.403 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 123 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810189 -215.04576 -215.04576 -33.662465 49.872225 34.216776 -185.0764 -215.04576 0 810200 -215.04796 -215.04796 10.074383 2.8099119 2.0246135 25.388623 -215.04796 0 810300 -215.04858 -215.04858 2.3354089 2.3420779 0.96563429 3.6985144 -215.04858 0 810400 -215.04863 -215.04863 -0.013078558 -0.08243757 -0.048535103 0.091737 -215.04863 0 810500 -215.04863 -215.04863 -0.13051909 -0.14202256 -0.077074364 -0.17246036 -215.04863 0 810600 -215.04863 -215.04863 -0.023754095 -0.01185652 -0.030766221 -0.028639543 -215.04863 0 810700 -215.04863 -215.04863 -0.012632292 -0.0027217215 -0.013376246 -0.021798909 -215.04863 0 810713 -215.04863 -215.04863 0.00028111894 0.0011156763 0.00033923787 -0.00061155741 -215.04863 0 Loop time of 22.5624 on 1 procs for 524 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.045758783 -215.048629317 -215.048629317 Force two-norm initial, final = 0.618284 7.54472e-06 Force max component initial, final = 0.576344 3.47265e-06 Final line search alpha, max atom move = 1 3.47265e-06 Iterations, force evaluations = 524 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.928 | 19.928 | 19.928 | 0.0 | 88.33 Neigh | 1.2229 | 1.2229 | 1.2229 | 0.0 | 5.42 Comm | 0.52611 | 0.52611 | 0.52611 | 0.0 | 2.33 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.0014923 | 0.0014923 | 0.0014923 | 0.0 | 0.01 Other | | 0.8832 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 117 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810713 -215.11799 -215.11799 -30.489616 32.84744 41.725918 -166.04221 -215.11799 0 810800 -215.12018 -215.12018 -6.3224204 -4.6409606 -1.8728868 -12.453414 -215.12018 0 810900 -215.12033 -215.12033 -4.3655739 -5.402735 -8.4503485 0.75636166 -215.12033 0 811000 -215.12037 -215.12037 0.91355239 0.66560934 2.023699 0.051348841 -215.12037 0 811100 -215.12038 -215.12038 0.15395513 0.15278416 0.094574648 0.21450658 -215.12038 0 811200 -215.12038 -215.12038 -0.020149834 -0.42842601 0.088973915 0.2790026 -215.12038 0 811300 -215.12038 -215.12038 -0.095181025 -0.10127115 -0.056845064 -0.12742686 -215.12038 0 811400 -215.12038 -215.12038 7.3997641e-05 -0.018350205 0.053468846 -0.034896648 -215.12038 0 811500 -215.12038 -215.12038 -0.00040771514 -0.0025529559 0.0032827478 -0.0019529372 -215.12038 0 811600 -215.12038 -215.12038 2.771687e-06 -5.3949473e-07 1.0154832e-06 7.8390724e-06 -215.12038 0 811700 -215.12038 -215.12038 1.6382701e-09 7.5874246e-09 9.2205706e-09 -1.1893185e-08 -215.12038 0 811800 -215.12038 -215.12038 -4.5628451e-10 -2.0480577e-09 9.6687597e-10 -2.8767183e-10 -215.12038 0 811898 -215.12038 -215.12038 3.4410366e-11 1.1156402e-10 2.0773072e-10 -2.1606364e-10 -215.12038 0 Loop time of 52.5694 on 1 procs for 1185 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.117986604 -215.120378178 -215.120378178 Force two-norm initial, final = 0.553769 2.01544e-12 Force max component initial, final = 0.516945 6.72851e-13 Final line search alpha, max atom move = 1 6.72851e-13 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.219 | 45.219 | 45.219 | 0.0 | 86.02 Neigh | 4.5544 | 4.5544 | 4.5544 | 0.0 | 8.66 Comm | 1.0086 | 1.0086 | 1.0086 | 0.0 | 1.92 Output | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.00 Modify | 0.044046 | 0.044046 | 0.044046 | 0.0 | 0.08 Other | | 1.742 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 383 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811898 -215.17927 -215.17927 -25.410456 12.044943 50.21874 -138.49505 -215.17927 0 811900 -215.1794 -215.1794 -18.554612 -22.765346 -26.123201 -6.7752895 -215.1794 0 812000 -215.18096 -215.18096 2.3485008 -1.0203052 3.9177854 4.1480223 -215.18096 0 812100 -215.18098 -215.18098 0.077940562 0.073123919 0.11419805 0.04649972 -215.18098 0 812200 -215.18098 -215.18098 -0.019760671 -0.083934381 -0.0058983766 0.030550746 -215.18098 0 812300 -215.18098 -215.18098 -0.078362983 0.028929189 -0.10395056 -0.16006757 -215.18098 0 812400 -215.18098 -215.18098 -7.1000569e-06 4.7821802e-05 -0.0002272425 0.00015812053 -215.18098 0 812500 -215.18098 -215.18098 -1.7765686e-07 -2.7723433e-05 6.3818596e-05 -3.6628133e-05 -215.18098 0 812600 -215.18098 -215.18098 -1.7460156e-07 3.3731449e-08 -3.4511637e-07 -2.1241975e-07 -215.18098 0 812700 -215.18098 -215.18098 -1.6961599e-09 -8.7952864e-10 -7.5276346e-09 3.3186834e-09 -215.18098 0 812800 -215.18098 -215.18098 -2.9580063e-09 -4.5529395e-09 -3.4466623e-09 -8.7441703e-10 -215.18098 0 812900 -215.18098 -215.18098 3.1407686e-10 -1.3817997e-09 -3.3249389e-10 2.6565241e-09 -215.18098 0 812908 -215.18098 -215.18098 2.1633049e-09 1.2977174e-09 1.9608377e-10 4.9961135e-09 -215.18098 0 Loop time of 41.9491 on 1 procs for 1010 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.179268632 -215.18098425 -215.18098425 Force two-norm initial, final = 0.469373 1.94486e-11 Force max component initial, final = 0.431089 1.55548e-11 Final line search alpha, max atom move = 1 1.55548e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.271 | 38.271 | 38.271 | 0.0 | 91.23 Neigh | 1.1392 | 1.1392 | 1.1392 | 0.0 | 2.72 Comm | 0.60849 | 0.60849 | 0.60849 | 0.0 | 1.45 Output | 0.020993 | 0.020993 | 0.020993 | 0.0 | 0.05 Modify | 0.03951 | 0.03951 | 0.03951 | 0.0 | 0.09 Other | | 1.87 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812908 -215.22598 -215.22598 -19.456336 -11.790667 58.383004 -104.96135 -215.22598 0 813000 -215.22698 -215.22698 -1.0520296 -1.8946117 -1.1867933 -0.074683692 -215.22698 0 813100 -215.22699 -215.22699 0.024486745 -0.023504469 0.10465884 -0.0076941376 -215.22699 0 813200 -215.22699 -215.22699 -0.030362461 -0.06455659 -0.030937995 0.0044072011 -215.22699 0 813300 -215.22699 -215.22699 -0.00062147666 -0.0023586024 -0.00060846362 0.001102636 -215.22699 0 813304 -215.22699 -215.22699 0.00092514491 -0.00081990145 0.0032458587 0.00034947749 -215.22699 0 Loop time of 16.8523 on 1 procs for 396 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.225976478 -215.226987304 -215.226987304 Force two-norm initial, final = 0.382196 2.49072e-05 Force max component initial, final = 0.326655 1.00982e-05 Final line search alpha, max atom move = 1 1.00982e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.141 | 15.141 | 15.141 | 0.0 | 89.85 Neigh | 0.74071 | 0.74071 | 0.74071 | 0.0 | 4.40 Comm | 0.38677 | 0.38677 | 0.38677 | 0.0 | 2.30 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.01 Other | | 0.5823 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74938 ave 74938 max 74938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74938 Ave neighs/atom = 646.017 Neighbor list builds = 66 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813304 -215.25586 -215.25586 -12.121431 -35.77168 65.521619 -66.114231 -215.25586 0 813400 -215.25629 -215.25629 -1.9976284 -1.7529734 -1.6418228 -2.5980888 -215.25629 0 813500 -215.2563 -215.2563 -0.28082194 -0.25051446 -0.038726915 -0.55322446 -215.2563 0 813600 -215.2563 -215.2563 0.0036627242 0.0012861391 -0.007976772 0.017678806 -215.2563 0 813700 -215.2563 -215.2563 -5.175323e-05 -0.00085622386 0.0013118725 -0.00061090833 -215.2563 0 813800 -215.2563 -215.2563 -0.00032701381 -0.0012318287 -9.5715922e-05 0.00034650324 -215.2563 0 813900 -215.2563 -215.2563 5.1041821e-08 -1.8394095e-07 1.4277556e-07 1.9429085e-07 -215.2563 0 813961 -215.2563 -215.2563 -3.4054827e-09 -2.2780624e-08 1.5049412e-08 -2.4852359e-09 -215.2563 0 Loop time of 27.7094 on 1 procs for 657 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 = -215.255860414 -215.25630327 -215.25630327 Force two-norm initial, final = 0.313622 1.40198e-10 Force max component initial, final = 0.205731 7.08929e-11 Final line search alpha, max atom move = 1 7.08929e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.584 | 25.584 | 25.584 | 0.0 | 92.33 Neigh | 0.81373 | 0.81373 | 0.81373 | 0.0 | 2.94 Comm | 0.37496 | 0.37496 | 0.37496 | 0.0 | 1.35 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.0018275 | 0.0018275 | 0.0018275 | 0.0 | 0.01 Other | | 0.9349 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813961 -215.26851 -215.26851 -5.2740719 -58.003462 70.379665 -28.198419 -215.26851 0 814000 -215.26864 -215.26864 -0.24035334 -2.5861734 2.7249788 -0.85986545 -215.26864 0 814100 -215.26865 -215.26865 0.01013366 0.14855204 -0.08039327 -0.037757789 -215.26865 0 814200 -215.26865 -215.26865 0.0071235848 0.21590762 -0.049837667 -0.14469919 -215.26865 0 814300 -215.26865 -215.26865 -0.029289947 -0.077924231 -0.066109005 0.056163396 -215.26865 0 814400 -215.26865 -215.26865 -0.0094977251 -0.0029401004 -0.01601886 -0.009534215 -215.26865 0 814500 -215.26865 -215.26865 -4.6585024e-05 0.00018558297 -0.00058915581 0.00026381777 -215.26865 0 814600 -215.26865 -215.26865 1.8501904e-07 3.5366352e-06 -3.7999065e-06 8.1832842e-07 -215.26865 0 814700 -215.26865 -215.26865 8.5035078e-08 9.6695411e-07 9.6030016e-07 -1.672149e-06 -215.26865 0 814766 -215.26865 -215.26865 -1.0926286e-07 -1.8777785e-08 -1.9179372e-07 -1.1721707e-07 -215.26865 0 Loop time of 34.8477 on 1 procs for 805 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 = -215.268509248 -215.268646494 -215.268646494 Force two-norm initial, final = 0.297713 7.11675e-10 Force max component initial, final = 0.218988 5.96565e-10 Final line search alpha, max atom move = 1 5.96565e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.426 | 32.426 | 32.426 | 0.0 | 93.05 Neigh | 0.29311 | 0.29311 | 0.29311 | 0.0 | 0.84 Comm | 0.5199 | 0.5199 | 0.5199 | 0.0 | 1.49 Output | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.00 Modify | 0.023478 | 0.023478 | 0.023478 | 0.0 | 0.07 Other | | 1.585 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 814766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814766 -215.26548 -215.26548 1.9535184 -76.264334 73.96027 8.1646194 -215.26548 0 814800 -215.26557 -215.26557 -0.12848472 -0.069732753 -0.16175113 -0.15397028 -215.26557 0 814900 -215.26557 -215.26557 0.033592496 0.028545627 0.025579982 0.046651879 -215.26557 0 815000 -215.26557 -215.26557 0.023070629 0.028638347 0.013491385 0.027082156 -215.26557 0 815014 -215.26557 -215.26557 0.0021761623 9.8293888e-05 0.01590896 -0.009478767 -215.26557 0 Loop time of 10.7885 on 1 procs for 248 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 = -215.265475434 -215.265567625 -215.265567625 Force two-norm initial, final = 0.331623 5.90469e-05 Force max component initial, final = 0.23729 4.94835e-05 Final line search alpha, max atom move = 1 4.94835e-05 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.111 | 10.111 | 10.111 | 0.0 | 93.72 Neigh | 0.16899 | 0.16899 | 0.16899 | 0.0 | 1.57 Comm | 0.18474 | 0.18474 | 0.18474 | 0.0 | 1.71 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.01 Other | | 0.3228 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 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 : 815014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815014 -215.24989 -215.24989 6.3670699 -88.392757 71.765225 35.728742 -215.24989 0 815100 -215.25009 -215.25009 0.57945525 2.4287687 0.43010958 -1.1205125 -215.25009 0 815200 -215.25009 -215.25009 0.072625722 0.099938586 -0.022736428 0.14067501 -215.25009 0 815300 -215.25009 -215.25009 -0.10963334 0.017952629 -0.26553541 -0.081317222 -215.25009 0 815400 -215.25009 -215.25009 -0.092486559 -0.069003941 -0.1278911 -0.080564633 -215.25009 0 815500 -215.25009 -215.25009 -0.00064349916 -0.010765369 -0.0030293701 0.011864241 -215.25009 0 815515 -215.25009 -215.25009 0.00049938469 -8.3152e-05 -0.00036417117 0.0019454772 -215.25009 0 Loop time of 21.9433 on 1 procs for 501 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 = -215.2498853 -215.250094723 -215.250094723 Force two-norm initial, final = 0.372134 6.42188e-06 Force max component initial, final = 0.27503 6.05286e-06 Final line search alpha, max atom move = 1 6.05286e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.235 | 20.235 | 20.235 | 0.0 | 92.21 Neigh | 0.37729 | 0.37729 | 0.37729 | 0.0 | 1.72 Comm | 0.43612 | 0.43612 | 0.43612 | 0.0 | 1.99 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0019069 | 0.0019069 | 0.0019069 | 0.0 | 0.01 Other | | 0.8928 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74778 ave 74778 max 74778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74778 Ave neighs/atom = 644.638 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 : 815515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815515 -215.22574 -215.22574 9.9718673 -94.080873 68.445426 55.551049 -215.22574 0 815600 -215.2261 -215.2261 -0.058622648 -0.36423932 -0.38013677 0.56850814 -215.2261 0 815700 -215.22611 -215.22611 -0.0074773696 0.097658215 -0.32126038 0.20117006 -215.22611 0 815800 -215.22611 -215.22611 -0.027753684 -0.022706214 -0.00021424254 -0.060340594 -215.22611 0 815900 -215.22611 -215.22611 0.0028847629 -0.00017344416 0.0047333047 0.0040944281 -215.22611 0 816000 -215.22611 -215.22611 0.0002370322 0.00019781521 0.00020620278 0.00030707862 -215.22611 0 816100 -215.22611 -215.22611 2.1529788e-05 2.3098965e-05 2.5021332e-05 1.6469068e-05 -215.22611 0 816168 -215.22611 -215.22611 -6.8055054e-08 -1.8758255e-07 -2.9738124e-08 1.3155512e-08 -215.22611 0 Loop time of 28.418 on 1 procs for 653 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 = -215.225740799 -215.226106028 -215.226106028 Force two-norm initial, final = 0.402964 1.67504e-09 Force max component initial, final = 0.29274 5.8395e-10 Final line search alpha, max atom move = 1 5.8395e-10 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.366 | 26.366 | 26.366 | 0.0 | 92.78 Neigh | 0.40996 | 0.40996 | 0.40996 | 0.0 | 1.44 Comm | 0.33644 | 0.33644 | 0.33644 | 0.0 | 1.18 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.0018091 | 0.0018091 | 0.0018091 | 0.0 | 0.01 Other | | 1.304 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74414 ave 74414 max 74414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74414 Ave neighs/atom = 641.5 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816168 -215.19724 -215.19724 11.962381 -92.358513 62.215613 66.030044 -215.19724 0 816200 -215.19767 -215.19767 1.0335273 2.3946264 -6.4257452 7.1317007 -215.19767 0 816300 -215.1977 -215.1977 0.083156265 0.50157186 0.048340631 -0.30044369 -215.1977 0 816400 -215.1977 -215.1977 0.051415814 0.14731122 -0.1483375 0.15527372 -215.1977 0 816500 -215.1977 -215.1977 0.052827174 -0.0038566046 0.034171942 0.12816618 -215.1977 0 816600 -215.1977 -215.1977 -0.0013190847 0.0062178811 -0.012994088 0.002818953 -215.1977 0 816700 -215.1977 -215.1977 3.4886418e-05 6.0801034e-05 0.00057136688 -0.00052750866 -215.1977 0 816800 -215.1977 -215.1977 2.3699068e-05 3.7657681e-05 1.8430144e-05 1.500938e-05 -215.1977 0 Loop time of 27.4974 on 1 procs for 632 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 = -215.197242591 -215.197701527 -215.197701527 Force two-norm initial, final = 0.405362 1.52047e-07 Force max component initial, final = 0.287398 1.17236e-07 Final line search alpha, max atom move = 1 1.17236e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.372 | 25.372 | 25.372 | 0.0 | 92.27 Neigh | 0.60307 | 0.60307 | 0.60307 | 0.0 | 2.19 Comm | 0.43846 | 0.43846 | 0.43846 | 0.0 | 1.59 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.0017693 | 0.0017693 | 0.0017693 | 0.0 | 0.01 Other | | 1.082 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74182 ave 74182 max 74182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74182 Ave neighs/atom = 639.5 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816800 -215.16824 -215.16824 12.772663 -83.835162 54.070283 68.082869 -215.16824 0 816900 -215.16869 -215.16869 -0.71408776 0.0039461743 -2.8603854 0.71417596 -215.16869 0 817000 -215.16869 -215.16869 -0.072669552 0.34290445 -0.061163279 -0.49974983 -215.16869 0 817100 -215.16869 -215.16869 0.019032521 -0.25321916 0.12140883 0.18890789 -215.16869 0 817200 -215.16869 -215.16869 0.0063070789 0.019825741 -0.00095451119 5.0006803e-05 -215.16869 0 817300 -215.16869 -215.16869 -0.0054186073 -0.011911972 -0.00012504977 -0.0042188001 -215.16869 0 817355 -215.16869 -215.16869 0.0008974403 0.0027001648 -0.0016053077 0.0015974638 -215.16869 0 Loop time of 24.3159 on 1 procs for 555 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 = -215.168236409 -215.168691797 -215.168691797 Force two-norm initial, final = 0.378651 1.23072e-05 Force max component initial, final = 0.260895 8.40641e-06 Final line search alpha, max atom move = 1 8.40641e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.323 | 22.323 | 22.323 | 0.0 | 91.80 Neigh | 0.51685 | 0.51685 | 0.51685 | 0.0 | 2.13 Comm | 0.46996 | 0.46996 | 0.46996 | 0.0 | 1.93 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.021977 | 0.021977 | 0.021977 | 0.0 | 0.09 Other | | 0.9842 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74194 ave 74194 max 74194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74194 Ave neighs/atom = 639.603 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 : 817355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817355 -215.14198 -215.14198 11.558333 -71.21591 43.686845 62.204064 -215.14198 0 817400 -215.1423 -215.1423 4.7851945 4.1539793 5.6178798 4.5837245 -215.1423 0 817500 -215.14234 -215.14234 -0.30349705 -0.34025746 -0.10679715 -0.46343655 -215.14234 0 817600 -215.14234 -215.14234 0.57082687 0.66275514 0.4375493 0.61217616 -215.14234 0 817700 -215.14234 -215.14234 0.071335853 -0.080529993 0.087924099 0.20661345 -215.14234 0 817800 -215.14234 -215.14234 -0.0006782175 0.0034616832 -0.0013260991 -0.0041702366 -215.14234 0 817900 -215.14234 -215.14234 -0.0049225656 -0.0061455388 -0.0021825701 -0.006439588 -215.14234 0 818000 -215.14234 -215.14234 -0.0010491019 -0.0010046358 0.00080800838 -0.0029506783 -215.14234 0 818100 -215.14234 -215.14234 2.2645529e-06 1.0384512e-06 -3.3938997e-06 9.1491071e-06 -215.14234 0 818159 -215.14234 -215.14234 -2.1304621e-08 -1.9650038e-08 -2.6152849e-08 -1.8110976e-08 -215.14234 0 Loop time of 35.4526 on 1 procs for 804 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 = -215.141977148 -215.142341976 -215.142341976 Force two-norm initial, final = 0.32684 7.36613e-10 Force max component initial, final = 0.221641 1.59891e-10 Final line search alpha, max atom move = 0.5 7.99457e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.083 | 32.083 | 32.083 | 0.0 | 90.49 Neigh | 1.0353 | 1.0353 | 1.0353 | 0.0 | 2.92 Comm | 0.60772 | 0.60772 | 0.60772 | 0.0 | 1.71 Output | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.00 Modify | 0.043068 | 0.043068 | 0.043068 | 0.0 | 0.12 Other | | 1.683 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74234 ave 74234 max 74234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74234 Ave neighs/atom = 639.948 Neighbor list builds = 85 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 : 818159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818159 -215.12101 -215.12101 9.3493351 -54.381243 32.324824 50.104424 -215.12101 0 818200 -215.12123 -215.12123 -3.5408878 -4.2222142 1.5962736 -7.9967229 -215.12123 0 818300 -215.12123 -215.12123 1.4247993 0.7496841 1.012342 2.5123719 -215.12123 0 818400 -215.12123 -215.12123 -0.18500626 0.24554808 -0.25777633 -0.54279052 -215.12123 0 818500 -215.12124 -215.12124 -0.12107725 -0.47963935 0.43285065 -0.31644304 -215.12124 0 818600 -215.12124 -215.12124 0.017015607 -0.017711725 0.024752271 0.044006274 -215.12124 0 818700 -215.12124 -215.12124 0.0081693152 -0.010903769 0.028800334 0.0066113809 -215.12124 0 818800 -215.12124 -215.12124 1.5583632e-05 0.0013294814 0.0005570395 -0.00183977 -215.12124 0 818900 -215.12124 -215.12124 -4.9285982e-05 -0.00011435649 1.1075211e-06 -3.460898e-05 -215.12124 0 818956 -215.12124 -215.12124 -1.1299869e-05 5.2754381e-07 7.7148899e-06 -4.214204e-05 -215.12124 0 Loop time of 34.4286 on 1 procs for 797 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 = -215.121005393 -215.121236601 -215.121236601 Force two-norm initial, final = 0.253391 3.03836e-07 Force max component initial, final = 0.16926 1.31156e-07 Final line search alpha, max atom move = 1 1.31156e-07 Iterations, force evaluations = 797 1593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.154 | 32.154 | 32.154 | 0.0 | 93.39 Neigh | 0.39195 | 0.39195 | 0.39195 | 0.0 | 1.14 Comm | 0.55885 | 0.55885 | 0.55885 | 0.0 | 1.62 Output | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.00 Modify | 0.0022173 | 0.0022173 | 0.0022173 | 0.0 | 0.01 Other | | 1.321 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74202 ave 74202 max 74202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74202 Ave neighs/atom = 639.672 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 : 818956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818956 -215.1071 -215.1071 5.7670034 -35.589207 20.623549 32.266668 -215.1071 0 819000 -215.10719 -215.10719 0.19654308 -0.16908171 0.15875482 0.59995614 -215.10719 0 819100 -215.1072 -215.1072 -0.093517271 0.16915437 -0.20116639 -0.24853979 -215.1072 0 819200 -215.1072 -215.1072 0.20252253 -0.39082258 0.53923542 0.45915477 -215.1072 0 819300 -215.1072 -215.1072 0.012232652 0.10533112 -0.058707939 -0.0099252253 -215.1072 0 819400 -215.1072 -215.1072 -0.0051100006 0.002793497 -0.022436909 0.0043134105 -215.1072 0 819500 -215.1072 -215.1072 -0.005274869 0.01711389 0.0045804191 -0.037518916 -215.1072 0 819600 -215.1072 -215.1072 0.0019436772 0.0015018264 0.00064572621 0.0036834788 -215.1072 0 819700 -215.1072 -215.1072 8.9122749e-06 -0.00043312197 0.00019753882 0.00026231998 -215.1072 0 819780 -215.1072 -215.1072 -2.8235143e-08 7.6198689e-08 -1.207785e-07 -4.0125621e-08 -215.1072 0 Loop time of 35.6183 on 1 procs for 824 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 = -215.107095338 -215.107197125 -215.107197125 Force two-norm initial, final = 0.164251 6.77814e-10 Force max component initial, final = 0.110777 3.75926e-10 Final line search alpha, max atom move = 1 3.75926e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.025 | 33.025 | 33.025 | 0.0 | 92.72 Neigh | 0.21242 | 0.21242 | 0.21242 | 0.0 | 0.60 Comm | 0.85833 | 0.85833 | 0.85833 | 0.0 | 2.41 Output | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.00 Modify | 0.043067 | 0.043067 | 0.043067 | 0.0 | 0.12 Other | | 1.479 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 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 : 819780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819780 -215.10134 -215.10134 2.8166777 -14.440736 8.4404074 14.450362 -215.10134 0 819800 -215.10135 -215.10135 -0.48997115 -0.063052448 -1.1233511 -0.28350985 -215.10135 0 819900 -215.10136 -215.10136 -0.025509673 -0.018089876 0.045165192 -0.10360434 -215.10136 0 820000 -215.10136 -215.10136 -0.0049904352 0.005605451 -0.005204002 -0.015372755 -215.10136 0 820100 -215.10136 -215.10136 -0.022862173 -0.0023721288 -0.049456988 -0.016757403 -215.10136 0 820187 -215.10136 -215.10136 -0.0010540827 -0.0011121863 -0.00094530497 -0.001104757 -215.10136 0 Loop time of 17.5797 on 1 procs for 407 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 = -215.101336323 -215.101356845 -215.101356845 Force two-norm initial, final = 0.0695222 7.0772e-06 Force max component initial, final = 0.0449808 3.46224e-06 Final line search alpha, max atom move = 1 3.46224e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.508 | 16.508 | 16.508 | 0.0 | 93.90 Neigh | 0.11612 | 0.11612 | 0.11612 | 0.0 | 0.66 Comm | 0.34593 | 0.34593 | 0.34593 | 0.0 | 1.97 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 0.01 Other | | 0.6087 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74174 ave 74174 max 74174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74174 Ave neighs/atom = 639.431 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820187 -215.10414 -215.10414 -1.4226152 6.504247 -4.1491412 -6.6229514 -215.10414 0 820200 -215.10414 -215.10414 1.2886264 1.434942 1.1583829 1.2725543 -215.10414 0 820300 -215.10415 -215.10415 0.14579127 0.15963295 0.23093988 0.046800981 -215.10415 0 820400 -215.10415 -215.10415 0.046939681 0.12158036 0.052755828 -0.033517143 -215.10415 0 820500 -215.10415 -215.10415 -0.021172732 -0.0011120463 -0.0049553453 -0.057450805 -215.10415 0 820600 -215.10415 -215.10415 0.00038062927 0.00039460483 0.00034260353 0.00040467945 -215.10415 0 820686 -215.10415 -215.10415 -2.4863081e-08 -6.5804604e-09 -5.2840866e-08 -1.5167918e-08 -215.10415 0 Loop time of 20.4354 on 1 procs for 499 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.104138661 -215.104145342 -215.104145342 Force two-norm initial, final = 0.0321736 3.93231e-09 Force max component initial, final = 0.0206162 8.42453e-10 Final line search alpha, max atom move = 0.5 4.21227e-10 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.439 | 19.439 | 19.439 | 0.0 | 95.12 Neigh | 0.068923 | 0.068923 | 0.068923 | 0.0 | 0.34 Comm | 0.22732 | 0.22732 | 0.22732 | 0.0 | 1.11 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0014038 | 0.0014038 | 0.0014038 | 0.0 | 0.01 Other | | 0.6988 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 820686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820686 -215.1153 -215.1153 -5.2274643 27.381489 -16.332112 -26.73177 -215.1153 0 820700 -215.11535 -215.11535 -1.5981154 -2.7791843 -6.14346 4.1282981 -215.11535 0 820800 -215.11536 -215.11536 -1.1527587 -0.93688872 -0.55711411 -1.9642732 -215.11536 0 820900 -215.11537 -215.11537 -0.30489077 -0.28227671 -0.39571016 -0.23668545 -215.11537 0 821000 -215.11537 -215.11537 -0.18557799 -0.15035273 -0.25344111 -0.15294014 -215.11537 0 821100 -215.11537 -215.11537 0.00093698237 0.010952628 -0.0081569227 1.5242084e-05 -215.11537 0 821200 -215.11537 -215.11537 -0.00058497586 -0.00061061971 -0.0006206737 -0.00052363416 -215.11537 0 821300 -215.11537 -215.11537 -8.070789e-06 -0.00010391709 -3.7481522e-05 0.00011718625 -215.11537 0 821400 -215.11537 -215.11537 -1.6696433e-06 1.7779175e-06 6.3767315e-07 -7.4245206e-06 -215.11537 0 821500 -215.11537 -215.11537 1.7504166e-08 -4.4320248e-08 1.2696215e-08 8.4136531e-08 -215.11537 0 821514 -215.11537 -215.11537 -9.4420388e-08 -1.1378821e-07 -1.2526823e-07 -4.4204719e-08 -215.11537 0 Loop time of 33.5578 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.115301295 -215.115366722 -215.115366722 Force two-norm initial, final = 0.130718 6.75939e-10 Force max component initial, final = 0.0852333 3.89948e-10 Final line search alpha, max atom move = 1 3.89948e-10 Iterations, force evaluations = 828 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.41 | 31.41 | 31.41 | 0.0 | 93.60 Neigh | 0.1015 | 0.1015 | 0.1015 | 0.0 | 0.30 Comm | 0.76874 | 0.76874 | 0.76874 | 0.0 | 2.29 Output | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.00 Modify | 0.022594 | 0.022594 | 0.022594 | 0.0 | 0.07 Other | | 1.255 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 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 : 821514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821514 -215.13394 -215.13394 -8.0160763 47.009003 -27.986498 -43.070733 -215.13394 0 821600 -215.13411 -215.13411 1.6464576 1.3992185 0.45734622 3.082808 -215.13411 0 821700 -215.13411 -215.13411 -0.20338738 -1.0456416 0.22635838 0.20912102 -215.13411 0 821800 -215.13411 -215.13411 -0.77398284 -0.6402881 -1.0091685 -0.67249189 -215.13411 0 821900 -215.13411 -215.13411 0.12090213 0.49488558 0.40054074 -0.53271994 -215.13411 0 822000 -215.13412 -215.13412 0.11518903 0.15792463 0.05796484 0.12967763 -215.13412 0 822100 -215.13412 -215.13412 0.055518201 0.080697611 -0.048075409 0.1339324 -215.13412 0 822200 -215.13412 -215.13412 -0.0075988305 -0.0051960644 -0.030855994 0.013255566 -215.13412 0 822300 -215.13412 -215.13412 -7.2744582e-05 -0.00089090746 0.00082937697 -0.00015670325 -215.13412 0 822400 -215.13412 -215.13412 2.7366115e-05 3.6420771e-06 4.9266394e-05 2.9189876e-05 -215.13412 0 822500 -215.13412 -215.13412 -3.9243066e-07 -5.7345352e-07 -1.9616641e-07 -4.0767207e-07 -215.13412 0 822600 -215.13412 -215.13412 4.7031601e-09 5.901708e-09 4.0779202e-09 4.1298521e-09 -215.13412 0 822700 -215.13412 -215.13412 -1.4011728e-09 -3.1701365e-09 -2.6653925e-09 1.6320106e-09 -215.13412 0 822800 -215.13412 -215.13412 -1.6049398e-10 -1.0788131e-11 -3.6064551e-10 -1.100483e-10 -215.13412 0 822815 -215.13412 -215.13412 2.4249454e-10 2.3988239e-10 -4.3207987e-10 9.1968109e-10 -215.13412 0 Loop time of 52.8384 on 1 procs for 1301 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.133938015 -215.134115165 -215.134115165 Force two-norm initial, final = 0.218677 3.29882e-12 Force max component initial, final = 0.146325 2.86288e-12 Final line search alpha, max atom move = 1 2.86288e-12 Iterations, force evaluations = 1301 2602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.646 | 49.646 | 49.646 | 0.0 | 93.96 Neigh | 0.46697 | 0.46697 | 0.46697 | 0.0 | 0.88 Comm | 0.69406 | 0.69406 | 0.69406 | 0.0 | 1.31 Output | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.00 Modify | 0.01983 | 0.01983 | 0.01983 | 0.0 | 0.04 Other | | 2.011 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 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 : 822815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822815 -215.15851 -215.15851 -10.903591 63.744461 -39.236041 -57.219192 -215.15851 0 822900 -215.15882 -215.15882 0.13381309 0.18257883 0.18676744 0.032092983 -215.15882 0 823000 -215.15882 -215.15882 -0.084061102 -0.070327337 -0.089891938 -0.091964031 -215.15882 0 823100 -215.15882 -215.15882 -0.11399063 -0.10923756 -0.14156178 -0.091172564 -215.15882 0 823200 -215.15882 -215.15882 -8.1263181e-05 -0.0011157486 -0.0015919311 0.0024638901 -215.15882 0 823300 -215.15882 -215.15882 -4.059946e-06 -2.4349924e-06 -4.5589998e-06 -5.1858457e-06 -215.15882 0 823400 -215.15882 -215.15882 -4.4461736e-09 -3.3035262e-09 -7.1931669e-09 -2.8418278e-09 -215.15882 0 823453 -215.15882 -215.15882 1.0079964e-08 -9.3128295e-09 1.0912559e-08 2.8640162e-08 -215.15882 0 Loop time of 26.1046 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.158511856 -215.158823553 -215.158823553 Force two-norm initial, final = 0.295719 9.98426e-11 Force max component initial, final = 0.198407 8.91515e-11 Final line search alpha, max atom move = 1 8.91515e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.119 | 24.119 | 24.119 | 0.0 | 92.39 Neigh | 0.43923 | 0.43923 | 0.43923 | 0.0 | 1.68 Comm | 0.2868 | 0.2868 | 0.2868 | 0.0 | 1.10 Output | 0.020805 | 0.020805 | 0.020805 | 0.0 | 0.08 Modify | 0.022113 | 0.022113 | 0.022113 | 0.0 | 0.08 Other | | 1.217 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74122 ave 74122 max 74122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74122 Ave neighs/atom = 638.983 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 : 823453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823453 -215.18677 -215.18677 -12.11464 77.799804 -49.497142 -64.646582 -215.18677 0 823500 -215.18717 -215.18717 -0.66516086 -0.974142 -0.49550511 -0.52583547 -215.18717 0 823600 -215.18718 -215.18718 0.56547263 0.44922683 0.37597567 0.87121538 -215.18718 0 823700 -215.18718 -215.18718 0.16948718 0.31812653 0.30095072 -0.11061571 -215.18718 0 823800 -215.18718 -215.18718 0.21005658 0.089191677 0.47406184 0.066916233 -215.18718 0 823900 -215.18719 -215.18719 -0.0076382302 0.0018826165 -0.046797984 0.022000677 -215.18719 0 824000 -215.18719 -215.18719 -0.0068490113 -0.015079168 -0.033860702 0.028392836 -215.18719 0 824100 -215.18719 -215.18719 -0.00040181089 -0.0031592096 0.00099704042 0.00095673655 -215.18719 0 824200 -215.18719 -215.18719 6.3376836e-06 -0.0027441839 0.0030874677 -0.00032427075 -215.18719 0 824231 -215.18719 -215.18719 -1.173514e-05 -4.2856356e-05 1.9035307e-05 -1.1384372e-05 -215.18719 0 Loop time of 32.1164 on 1 procs for 778 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 = -215.186767512 -215.187185979 -215.187185979 Force two-norm initial, final = 0.353189 3.14679e-07 Force max component initial, final = 0.242138 1.3333e-07 Final line search alpha, max atom move = 0.5 6.66649e-08 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.384 | 29.384 | 29.384 | 0.0 | 91.49 Neigh | 0.70632 | 0.70632 | 0.70632 | 0.0 | 2.20 Comm | 0.57838 | 0.57838 | 0.57838 | 0.0 | 1.80 Output | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.00 Modify | 0.0020113 | 0.0020113 | 0.0020113 | 0.0 | 0.01 Other | | 1.445 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824231 -215.21572 -215.21572 -12.1646 87.419404 -58.316894 -65.596309 -215.21572 0 824300 -215.21616 -215.21616 3.3018351 0.52680756 5.4635431 3.9151547 -215.21616 0 824400 -215.21617 -215.21617 0.18390913 0.3127393 0.60664724 -0.36765916 -215.21617 0 824500 -215.21618 -215.21618 0.032341786 0.012413251 0.032331245 0.052280862 -215.21618 0 824600 -215.21618 -215.21618 0.14188746 0.17660853 0.17345146 0.075602384 -215.21618 0 824700 -215.21618 -215.21618 -0.003181946 -0.0029407951 -0.0079334322 0.0013283893 -215.21618 0 824800 -215.21618 -215.21618 0.002081365 -0.001926011 -0.0023174747 0.010487581 -215.21618 0 824900 -215.21618 -215.21618 0.0025082489 0.0022497557 0.005558275 -0.00028328405 -215.21618 0 825000 -215.21618 -215.21618 -0.00060313231 -0.0016708062 -0.00033007606 0.00019148535 -215.21618 0 825100 -215.21618 -215.21618 2.4499493e-05 -3.0173821e-05 0.00011116062 -7.4883208e-06 -215.21618 0 825200 -215.21618 -215.21618 -8.9905691e-06 -1.5003421e-05 -4.6260266e-06 -7.3422595e-06 -215.21618 0 825300 -215.21618 -215.21618 -1.76913e-09 -1.9763893e-07 5.7084383e-07 -3.7851229e-07 -215.21618 0 825400 -215.21618 -215.21618 3.6124324e-10 -6.5107219e-10 5.1892467e-10 1.2158772e-09 -215.21618 0 825418 -215.21618 -215.21618 1.5194521e-08 -4.996713e-09 3.6119626e-08 1.446065e-08 -215.21618 0 Loop time of 48.318 on 1 procs for 1187 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.215719276 -215.216175222 -215.216175222 Force two-norm initial, final = 0.388078 1.22441e-10 Force max component initial, final = 0.272055 1.12427e-10 Final line search alpha, max atom move = 1 1.12427e-10 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.936 | 44.936 | 44.936 | 0.0 | 93.00 Neigh | 0.5236 | 0.5236 | 0.5236 | 0.0 | 1.08 Comm | 0.54772 | 0.54772 | 0.54772 | 0.0 | 1.13 Output | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.00 Modify | 0.023669 | 0.023669 | 0.023669 | 0.0 | 0.05 Other | | 2.286 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74322 ave 74322 max 74322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74322 Ave neighs/atom = 640.707 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 : 825418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825418 -215.24176 -215.24176 -10.611268 91.83259 -65.279805 -58.386589 -215.24176 0 825500 -215.24215 -215.24215 -0.29048285 -0.38426538 -0.49229 0.0051068184 -215.24215 0 825600 -215.24216 -215.24216 0.063043734 -0.33764693 -0.016073062 0.5428512 -215.24216 0 825700 -215.24216 -215.24216 -0.0016039633 -0.0011818673 -0.0021619814 -0.0014680414 -215.24216 0 825800 -215.24216 -215.24216 1.2636301e-05 -5.6591426e-05 7.042591e-05 2.4074418e-05 -215.24216 0 825900 -215.24216 -215.24216 5.8779382e-09 8.8585869e-09 2.3820263e-09 6.3932015e-09 -215.24216 0 826000 -215.24216 -215.24216 5.7748042e-09 1.6362026e-08 -1.4946932e-09 2.4570795e-09 -215.24216 0 826100 -215.24216 -215.24216 1.4442401e-09 1.4440619e-09 5.3568918e-10 2.3529693e-09 -215.24216 0 826200 -215.24216 -215.24216 -7.6202332e-10 -4.4009585e-10 -8.8388022e-10 -9.6209389e-10 -215.24216 0 826300 -215.24216 -215.24216 -2.7301175e-10 -3.5008105e-10 -1.5544903e-10 -3.1350518e-10 -215.24216 0 826400 -215.24216 -215.24216 2.9963669e-10 3.3936337e-10 4.1517448e-10 1.4437221e-10 -215.24216 0 Loop time of 40.2015 on 1 procs for 982 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.24176219 -215.242159308 -215.242159308 Force two-norm initial, final = 0.396908 1.97411e-12 Force max component initial, final = 0.285767 1.29225e-12 Final line search alpha, max atom move = 1 1.29225e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.301 | 37.301 | 37.301 | 0.0 | 92.78 Neigh | 0.61691 | 0.61691 | 0.61691 | 0.0 | 1.53 Comm | 0.59941 | 0.59941 | 0.59941 | 0.0 | 1.49 Output | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.00 Modify | 0.0026011 | 0.0026011 | 0.0026011 | 0.0 | 0.01 Other | | 1.681 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74338 ave 74338 max 74338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74338 Ave neighs/atom = 640.845 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826400 -215.26082 -215.26082 -8.1640847 88.939968 -70.305713 -43.126509 -215.26082 0 826500 -215.26108 -215.26108 0.19958404 0.24325895 0.64891101 -0.29341783 -215.26108 0 826600 -215.26108 -215.26108 1.0363364 0.10281099 1.2259035 1.7802948 -215.26108 0 826700 -215.26108 -215.26108 0.013437045 0.12596763 0.055675732 -0.14133223 -215.26108 0 826800 -215.26108 -215.26108 0.027843267 0.19221991 -0.14485861 0.036168505 -215.26108 0 826900 -215.26108 -215.26108 -0.0012236654 -0.0035195505 -0.0071434922 0.0069920466 -215.26108 0 827000 -215.26108 -215.26108 -0.00017785097 -0.00031748342 -7.2033339e-05 -0.00014403615 -215.26108 0 827096 -215.26108 -215.26108 -1.3474375e-05 -9.7273132e-06 -5.0238841e-06 -2.5671928e-05 -215.26108 0 Loop time of 28.3536 on 1 procs for 696 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.260822267 -215.261083921 -215.261083921 Force two-norm initial, final = 0.378582 9.27148e-08 Force max component initial, final = 0.276747 7.98876e-08 Final line search alpha, max atom move = 1 7.98876e-08 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.208 | 26.208 | 26.208 | 0.0 | 92.43 Neigh | 0.32389 | 0.32389 | 0.32389 | 0.0 | 1.14 Comm | 0.49633 | 0.49633 | 0.49633 | 0.0 | 1.75 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.00 Modify | 0.018233 | 0.018233 | 0.018233 | 0.0 | 0.06 Other | | 1.307 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 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 : 827096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827096 -215.26882 -215.26882 -2.9626212 81.336072 -72.519492 -17.704443 -215.26882 0 827100 -215.26891 -215.26891 -0.13124655 -18.018662 -0.34902113 17.973943 -215.26891 0 827200 -215.26894 -215.26894 -0.0091330646 0.08592943 -0.21071589 0.097387262 -215.26894 0 827300 -215.26894 -215.26894 0.23271057 0.13201906 0.31723767 0.24887498 -215.26894 0 827400 -215.26894 -215.26894 -0.026699338 -0.010269831 -0.042903866 -0.026924318 -215.26894 0 827500 -215.26894 -215.26894 0.00094988138 -0.010422242 0.0033645857 0.0099073005 -215.26894 0 827600 -215.26894 -215.26894 0.003157449 0.00094388834 0.0026756909 0.0058527678 -215.26894 0 827700 -215.26894 -215.26894 0.00062567996 0.00066465926 0.00037384288 0.00083853772 -215.26894 0 827800 -215.26894 -215.26894 -4.0931589e-05 -0.0018959534 -0.0004447645 0.0022179231 -215.26894 0 827900 -215.26894 -215.26894 3.9051923e-07 9.9839357e-08 1.061464e-07 9.6557195e-07 -215.26894 0 828000 -215.26894 -215.26894 6.9276052e-07 -1.0412766e-06 8.5769362e-07 2.2618646e-06 -215.26894 0 828100 -215.26894 -215.26894 5.8038285e-07 4.4262072e-07 1.1035238e-06 1.9500403e-07 -215.26894 0 828200 -215.26894 -215.26894 -1.3247962e-08 -1.07229e-08 -4.3595494e-08 1.4574508e-08 -215.26894 0 828300 -215.26894 -215.26894 7.2070379e-09 2.0369057e-08 -7.2218683e-09 8.4739252e-09 -215.26894 0 828400 -215.26894 -215.26894 5.0768889e-09 -6.6684287e-10 1.2038228e-08 3.8592809e-09 -215.26894 0 828477 -215.26894 -215.26894 -9.7245839e-09 -1.2801452e-08 -1.8813331e-08 2.4410313e-09 -215.26894 0 Loop time of 55.6241 on 1 procs for 1381 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.268817775 -215.268937875 -215.268937875 Force two-norm initial, final = 0.343769 9.57004e-11 Force max component initial, final = 0.253074 5.85553e-11 Final line search alpha, max atom move = 1 5.85553e-11 Iterations, force evaluations = 1381 2760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.453 | 52.453 | 52.453 | 0.0 | 94.30 Neigh | 0.14197 | 0.14197 | 0.14197 | 0.0 | 0.26 Comm | 0.80435 | 0.80435 | 0.80435 | 0.0 | 1.45 Output | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.00 Modify | 0.023997 | 0.023997 | 0.023997 | 0.0 | 0.04 Other | | 2.2 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74810 ave 74810 max 74810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74810 Ave neighs/atom = 644.914 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 : 828477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828477 -215.26223 -215.26223 2.7539307 65.860168 -72.269841 14.671465 -215.26223 0 828500 -215.26232 -215.26232 2.1664791 1.1535002 2.6306766 2.7152605 -215.26232 0 828600 -215.26232 -215.26232 0.17104537 0.088109856 0.32845818 0.096568078 -215.26232 0 828700 -215.26232 -215.26232 -0.28462899 -0.59685347 0.16622703 -0.42326051 -215.26232 0 828800 -215.26232 -215.26232 -0.0010454296 -0.13639196 0.12356553 0.0096901436 -215.26232 0 828900 -215.26232 -215.26232 0.0051337186 -0.053166362 0.021042747 0.047524771 -215.26232 0 829000 -215.26232 -215.26232 0.0018156237 0.018167266 0.008756555 -0.02147695 -215.26232 0 829100 -215.26232 -215.26232 0.00088580638 -0.00036143031 0.00040520345 0.002613646 -215.26232 0 829200 -215.26232 -215.26232 1.044867e-07 -0.00035035725 -0.00039470293 0.00074537364 -215.26232 0 829300 -215.26232 -215.26232 4.2991228e-07 3.2964539e-07 5.5472588e-07 4.0536559e-07 -215.26232 0 829400 -215.26232 -215.26232 4.4282595e-09 -7.0150141e-09 9.9071892e-10 1.9309074e-08 -215.26232 0 829500 -215.26232 -215.26232 -2.6876958e-08 -8.3270253e-08 -4.8187915e-08 5.0827294e-08 -215.26232 0 829551 -215.26232 -215.26232 -1.5121847e-08 -3.3814639e-08 1.1119747e-09 -1.2662876e-08 -215.26232 0 Loop time of 43.4672 on 1 procs for 1074 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.262225724 -215.262320724 -215.262320724 Force two-norm initial, final = 0.307882 1.16525e-10 Force max component initial, final = 0.224861 1.05182e-10 Final line search alpha, max atom move = 1 1.05182e-10 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.626 | 40.626 | 40.626 | 0.0 | 93.46 Neigh | 0.11787 | 0.11787 | 0.11787 | 0.0 | 0.27 Comm | 0.76437 | 0.76437 | 0.76437 | 0.0 | 1.76 Output | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.00 Modify | 0.0029542 | 0.0029542 | 0.0029542 | 0.0 | 0.01 Other | | 1.955 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 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 : 829551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829551 -215.23878 -215.23878 9.9517014 45.394131 -68.99001 53.450983 -215.23878 0 829600 -215.23906 -215.23906 0.76979044 -0.64056073 0.44164724 2.5082848 -215.23906 0 829700 -215.23908 -215.23908 -0.08426968 -0.82714745 -0.39475404 0.96909245 -215.23908 0 829800 -215.23908 -215.23908 -0.24014362 0.028468912 -0.1202336 -0.62866616 -215.23908 0 829900 -215.23908 -215.23908 -0.0043223969 0.0039511986 -0.0015291034 -0.015389286 -215.23908 0 829998 -215.23908 -215.23908 0.00027155721 -0.00089802227 0.0013043169 0.00040837698 -215.23908 0 Loop time of 18.855 on 1 procs for 447 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.238775263 -215.239083498 -215.239083498 Force two-norm initial, final = 0.30835 5.10107e-06 Force max component initial, final = 0.214659 4.05973e-06 Final line search alpha, max atom move = 1 4.05973e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.978 | 16.978 | 16.978 | 0.0 | 90.05 Neigh | 0.73473 | 0.73473 | 0.73473 | 0.0 | 3.90 Comm | 0.30283 | 0.30283 | 0.30283 | 0.0 | 1.61 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0011926 | 0.0011926 | 0.0011926 | 0.0 | 0.01 Other | | 0.8379 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829998 -215.19805 -215.19805 17.203186 21.317017 -63.473144 93.765686 -215.19805 0 830000 -215.19813 -215.19813 9.7617115 11.51493 14.843713 2.9264917 -215.19813 0 830100 -215.19884 -215.19884 -0.37259944 -1.7094623 0.97053685 -0.37887283 -215.19884 0 830200 -215.19885 -215.19885 1.0328394 1.2615594 0.39304654 1.4439123 -215.19885 0 830300 -215.19885 -215.19885 -0.04993334 -0.15362188 -0.16999245 0.17381431 -215.19885 0 830400 -215.19885 -215.19885 0.0035799237 0.11428204 -0.023006816 -0.080535458 -215.19885 0 830500 -215.19885 -215.19885 -0.048237207 -0.14179566 -0.17515339 0.17223744 -215.19885 0 830600 -215.19885 -215.19885 0.00035305856 -0.017418534 -0.007518459 0.025996169 -215.19885 0 830700 -215.19885 -215.19885 0.0013383579 0.0012084492 -0.00025815242 0.0030647769 -215.19885 0 830800 -215.19885 -215.19885 -2.8796863e-06 5.4186125e-05 2.9920636e-05 -9.2745819e-05 -215.19885 0 830900 -215.19885 -215.19885 -8.8575267e-09 2.6982508e-09 -5.1514571e-09 -2.4119374e-08 -215.19885 0 830972 -215.19885 -215.19885 2.7545525e-09 1.3332578e-08 -8.6995885e-09 3.6306682e-09 -215.19885 0 Loop time of 39.8877 on 1 procs for 974 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.198045891 -215.198849768 -215.198849768 Force two-norm initial, final = 0.364268 5.56373e-11 Force max component initial, final = 0.291765 4.14875e-11 Final line search alpha, max atom move = 1 4.14875e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.018 | 37.018 | 37.018 | 0.0 | 92.81 Neigh | 0.62414 | 0.62414 | 0.62414 | 0.0 | 1.56 Comm | 0.72584 | 0.72584 | 0.72584 | 0.0 | 1.82 Output | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.00 Modify | 0.039277 | 0.039277 | 0.039277 | 0.0 | 0.10 Other | | 1.479 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 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 : 830972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830972 -215.14158 -215.14158 24.601254 -3.2334835 -55.790249 132.8275 -215.14158 0 831000 -215.14295 -215.14295 -1.3293016 -0.18097876 -0.18494313 -3.6219829 -215.14295 0 831100 -215.14308 -215.14308 -0.41296748 -1.4799926 1.356862 -1.1157718 -215.14308 0 831200 -215.14309 -215.14309 0.0354111 -0.14633208 0.095480579 0.1570848 -215.14309 0 831300 -215.14309 -215.14309 0.13670927 0.2057092 0.063288572 0.14113003 -215.14309 0 831400 -215.14309 -215.14309 -0.012177046 -0.0073247598 -0.011599475 -0.017606901 -215.14309 0 831500 -215.14309 -215.14309 0.0023756043 0.0024257427 -0.000417001 0.0051180712 -215.14309 0 831600 -215.14309 -215.14309 0.0016393642 0.0041162068 0.0010425839 -0.00024069801 -215.14309 0 831700 -215.14309 -215.14309 -0.0004236133 0.00093547244 0.0018042045 -0.0040105168 -215.14309 0 831800 -215.14309 -215.14309 -1.2132171e-06 -4.7642789e-07 -4.3993894e-06 1.2361658e-06 -215.14309 0 831900 -215.14309 -215.14309 -6.7894039e-07 -3.6798552e-07 -1.0291867e-06 -6.3964892e-07 -215.14309 0 831983 -215.14309 -215.14309 -5.7053206e-07 -7.1543629e-07 -8.3073886e-07 -1.6542104e-07 -215.14309 0 Loop time of 41.8267 on 1 procs for 1011 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.14157874 -215.143092309 -215.143092309 Force two-norm initial, final = 0.457409 3.49893e-09 Force max component initial, final = 0.413355 2.58608e-09 Final line search alpha, max atom move = 1 2.58608e-09 Iterations, force evaluations = 1011 2021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.397 | 38.397 | 38.397 | 0.0 | 91.80 Neigh | 1.0745 | 1.0745 | 1.0745 | 0.0 | 2.57 Comm | 0.64668 | 0.64668 | 0.64668 | 0.0 | 1.55 Output | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.00 Modify | 0.0027137 | 0.0027137 | 0.0027137 | 0.0 | 0.01 Other | | 1.705 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 100 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831983 -215.07258 -215.07258 30.816939 -26.712716 -47.334571 166.4981 -215.07258 0 832000 -215.07448 -215.07448 0.99267427 -1.4968203 1.1602544 3.3145886 -215.07448 0 832100 -215.07481 -215.07481 -1.2549678 5.2680582 0.071341495 -9.1043031 -215.07481 0 832200 -215.07485 -215.07485 0.84277151 1.0408691 1.3406005 0.14684499 -215.07485 0 832300 -215.07485 -215.07485 -0.15271601 -0.66767815 0.081058133 0.128472 -215.07485 0 832400 -215.07485 -215.07485 0.10197787 0.39275494 0.086055956 -0.17287728 -215.07485 0 832500 -215.07485 -215.07485 0.10091286 0.084915038 0.16574995 0.052073586 -215.07485 0 832600 -215.07485 -215.07485 0.012844091 0.00049980458 0.024729942 0.013302526 -215.07485 0 832700 -215.07485 -215.07485 0.0001057812 0.0011144315 -0.00094072083 0.00014363298 -215.07485 0 832800 -215.07485 -215.07485 -5.9660957e-06 -1.4401991e-05 -1.4117036e-05 1.062074e-05 -215.07485 0 832900 -215.07485 -215.07485 4.8210264e-06 7.4214056e-06 3.3932811e-06 3.6483924e-06 -215.07485 0 833000 -215.07485 -215.07485 -8.3265168e-08 -1.2156329e-07 -8.2105262e-08 -4.6126949e-08 -215.07485 0 833071 -215.07485 -215.07485 -5.7611286e-09 -1.0906954e-08 -3.0940635e-09 -3.282368e-09 -215.07485 0 Loop time of 45.7789 on 1 procs for 1088 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.072580307 -215.074848354 -215.074848354 Force two-norm initial, final = 0.55639 4.26515e-11 Force max component initial, final = 0.518217 3.3959e-11 Final line search alpha, max atom move = 1 3.3959e-11 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.226 | 41.226 | 41.226 | 0.0 | 90.06 Neigh | 1.9062 | 1.9062 | 1.9062 | 0.0 | 4.16 Comm | 1.0115 | 1.0115 | 1.0115 | 0.0 | 2.21 Output | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.00 Modify | 0.0029104 | 0.0029104 | 0.0029104 | 0.0 | 0.01 Other | | 1.631 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 170 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833071 -214.99523 -214.99523 34.661894 -47.004712 -39.405572 190.39597 -214.99523 0 833100 -214.99781 -214.99781 -17.680062 -40.860104 -39.867124 27.687042 -214.99781 0 833200 -214.99809 -214.99809 0.48107724 0.81043709 0.54143097 0.091363675 -214.99809 0 833300 -214.99809 -214.99809 -0.022820649 0.085998117 0.010454334 -0.1649144 -214.99809 0 833400 -214.99809 -214.99809 0.014575199 0.020050653 0.015148536 0.0085264077 -214.99809 0 833500 -214.99809 -214.99809 -0.014063278 -0.011027074 -0.014974277 -0.016188482 -214.99809 0 833600 -214.99809 -214.99809 -0.00018556257 -0.00011002833 -0.00023978747 -0.00020687192 -214.99809 0 833700 -214.99809 -214.99809 -9.1722627e-08 -3.2590652e-06 3.6933082e-06 -7.0941092e-07 -214.99809 0 833800 -214.99809 -214.99809 -1.5691064e-07 -2.4477187e-06 2.2496332e-06 -2.7264633e-07 -214.99809 0 833900 -214.99809 -214.99809 1.1555894e-08 1.3232701e-08 3.1564025e-08 -1.0129044e-08 -214.99809 0 834000 -214.99809 -214.99809 1.8747052e-09 4.4797809e-09 2.2418468e-09 -1.0975121e-09 -214.99809 0 834033 -214.99809 -214.99809 -4.2834668e-10 -9.8967211e-10 4.4205235e-10 -7.3742028e-10 -214.99809 0 Loop time of 39.9513 on 1 procs for 962 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.995225039 -214.998094417 -214.998094417 Force two-norm initial, final = 0.635402 4.25316e-12 Force max component initial, final = 0.592716 3.0823e-12 Final line search alpha, max atom move = 1 3.0823e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.572 | 36.572 | 36.572 | 0.0 | 91.54 Neigh | 1.1064 | 1.1064 | 1.1064 | 0.0 | 2.77 Comm | 0.63734 | 0.63734 | 0.63734 | 0.0 | 1.60 Output | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.00 Modify | 0.022968 | 0.022968 | 0.022968 | 0.0 | 0.06 Other | | 1.612 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834033 -214.91394 -214.91394 36.792127 -61.976685 -31.605168 203.95823 -214.91394 0 834100 -214.917 -214.917 9.7765148 10.113629 8.1324823 11.083433 -214.917 0 834200 -214.91713 -214.91713 0.7605339 0.66253214 -0.63328941 2.252359 -214.91713 0 834300 -214.91713 -214.91713 -0.06946714 -0.099567306 -0.015004363 -0.093829751 -214.91713 0 834400 -214.91713 -214.91713 0.0089342727 0.0059707858 0.0028069818 0.018025051 -214.91713 0 834500 -214.91713 -214.91713 -0.00011142737 0.00066503676 0.0014816329 -0.0024809517 -214.91713 0 834568 -214.91713 -214.91713 0.00159968 0.0036342742 -0.0073961532 0.0085609189 -214.91713 0 Loop time of 22.4911 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.913938829 -214.917131343 -214.917131343 Force two-norm initial, final = 0.684314 3.71744e-05 Force max component initial, final = 0.635084 2.665e-05 Final line search alpha, max atom move = 1 2.665e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.203 | 20.203 | 20.203 | 0.0 | 89.83 Neigh | 0.95115 | 0.95115 | 0.95115 | 0.0 | 4.23 Comm | 0.51002 | 0.51002 | 0.51002 | 0.0 | 2.27 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0014346 | 0.0014346 | 0.0014346 | 0.0 | 0.01 Other | | 0.8251 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75070 ave 75070 max 75070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75070 Ave neighs/atom = 647.155 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834568 -214.83284 -214.83284 37.050521 -71.597596 -24.884502 207.63366 -214.83284 0 834600 -214.8358 -214.8358 -7.3439468 -14.360431 -1.5575826 -6.113827 -214.8358 0 834700 -214.83603 -214.83603 0.71266412 0.76898973 2.6946344 -1.3256317 -214.83603 0 834800 -214.83604 -214.83604 -0.27841859 -0.36796708 0.032973699 -0.50026238 -214.83604 0 834900 -214.83604 -214.83604 0.07038495 0.097064937 -0.44772997 0.56181989 -214.83604 0 835000 -214.83604 -214.83604 -0.17485541 -0.23428088 -0.12648772 -0.16379764 -214.83604 0 835100 -214.83604 -214.83604 -0.052906874 -0.026445152 -0.16225213 0.029976657 -214.83604 0 835200 -214.83604 -214.83604 0.023305055 0.019973324 0.071646597 -0.021704756 -214.83604 0 835300 -214.83604 -214.83604 0.024267567 0.010997409 0.046473946 0.015331346 -214.83604 0 835400 -214.83604 -214.83604 -0.0085932295 -0.0033009016 -0.01266288 -0.0098159067 -214.83604 0 835500 -214.83604 -214.83604 1.3527844e-05 -2.1744547e-05 8.0499409e-05 -1.817133e-05 -214.83604 0 835600 -214.83604 -214.83604 1.1756837e-06 1.1583605e-06 6.3992474e-07 1.7287659e-06 -214.83604 0 835700 -214.83604 -214.83604 -1.5428703e-07 -1.9515782e-07 -2.7755962e-07 9.8563605e-09 -214.83604 0 835800 -214.83604 -214.83604 3.7036202e-09 -2.0793349e-09 4.1887031e-09 9.0014925e-09 -214.83604 0 835896 -214.83604 -214.83604 1.4303706e-09 4.0284399e-10 9.7574215e-10 2.9125258e-09 -214.83604 0 Loop time of 54.3373 on 1 procs for 1328 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.832841284 -214.836040371 -214.836040371 Force two-norm initial, final = 0.7016 9.84004e-12 Force max component initial, final = 0.646694 9.06914e-12 Final line search alpha, max atom move = 1 9.06914e-12 Iterations, force evaluations = 1328 2656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.283 | 50.283 | 50.283 | 0.0 | 92.54 Neigh | 0.87101 | 0.87101 | 0.87101 | 0.0 | 1.60 Comm | 0.935 | 0.935 | 0.935 | 0.0 | 1.72 Output | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.00 Modify | 0.019809 | 0.019809 | 0.019809 | 0.0 | 0.04 Other | | 2.228 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75014 ave 75014 max 75014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75014 Ave neighs/atom = 646.672 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835896 -214.82261 -214.82261 5.7546166 -1.0403198 -14.869612 33.173781 -214.82261 0 835900 -214.82266 -214.82266 12.587489 -0.43317405 25.791185 12.404455 -214.82266 0 836000 -214.82269 -214.82269 0.97073521 1.6378988 0.54525872 0.72904809 -214.82269 0 836100 -214.82269 -214.82269 0.68182664 0.57607206 0.7960528 0.67335507 -214.82269 0 836200 -214.8227 -214.8227 0.26270261 0.73486415 0.30526676 -0.25202308 -214.8227 0 836300 -214.8227 -214.8227 0.015252562 0.017831455 0.014388343 0.013537886 -214.8227 0 836400 -214.8227 -214.8227 -0.028439724 -0.044077099 -0.04093411 -0.00030796418 -214.8227 0 836500 -214.8227 -214.8227 -0.013270335 -0.015741343 -0.010186091 -0.013883572 -214.8227 0 836600 -214.8227 -214.8227 -0.00041341811 0.0028349486 -0.006060337 0.001985134 -214.8227 0 836700 -214.8227 -214.8227 6.5954742e-07 -3.4920204e-06 4.5246996e-06 9.4596305e-07 -214.8227 0 836800 -214.8227 -214.8227 2.6157006e-09 3.7939989e-09 6.9165888e-09 -2.863486e-09 -214.8227 0 836856 -214.8227 -214.8227 8.5696939e-09 3.0171542e-10 9.6326805e-09 1.5774686e-08 -214.8227 0 Loop time of 38.5602 on 1 procs for 960 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.822611801 -214.822696306 -214.822696306 Force two-norm initial, final = 0.115361 5.85982e-11 Force max component initial, final = 0.10335 4.91429e-11 Final line search alpha, max atom move = 1 4.91429e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.109 | 36.109 | 36.109 | 0.0 | 93.64 Neigh | 0.0039058 | 0.0039058 | 0.0039058 | 0.0 | 0.01 Comm | 0.71649 | 0.71649 | 0.71649 | 0.0 | 1.86 Output | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.00 Modify | 0.018875 | 0.018875 | 0.018875 | 0.0 | 0.05 Other | | 1.711 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74930 ave 74930 max 74930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74930 Ave neighs/atom = 645.948 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 : 836856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836856 -214.74062 -214.74062 36.667629 -74.481035 -21.300197 205.78412 -214.74062 0 836900 -214.74347 -214.74347 -0.43957585 -2.8720906 0.92056116 0.63280191 -214.74347 0 837000 -214.74365 -214.74365 -0.98880903 0.2054579 -1.166146 -2.005739 -214.74365 0 837100 -214.74365 -214.74365 0.0068341955 0.032064398 0.0079664831 -0.019528294 -214.74365 0 837200 -214.74365 -214.74365 0.0033281727 0.0033179646 0.0024158884 0.004250665 -214.74365 0 837279 -214.74365 -214.74365 -9.4889311e-06 -5.2872256e-05 -2.1966225e-05 4.6371688e-05 -214.74365 0 Loop time of 17.7614 on 1 procs for 423 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 = -214.740615036 -214.743652003 -214.743652003 Force two-norm initial, final = 0.697754 1.29515e-06 Force max component initial, final = 0.641132 2.29843e-07 Final line search alpha, max atom move = 0.5 1.14922e-07 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.216 | 16.216 | 16.216 | 0.0 | 91.30 Neigh | 0.65633 | 0.65633 | 0.65633 | 0.0 | 3.70 Comm | 0.29053 | 0.29053 | 0.29053 | 0.0 | 1.64 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.001101 | 0.001101 | 0.001101 | 0.0 | 0.01 Other | | 0.597 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74938 ave 74938 max 74938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74938 Ave neighs/atom = 646.017 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 : 837279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837279 -214.66877 -214.66877 33.565735 -72.961459 -16.174787 189.83345 -214.66877 0 837300 -214.67096 -214.67096 -2.4211914 -17.211388 -0.66205361 10.609867 -214.67096 0 837400 -214.67128 -214.67128 -0.24717892 -1.4973257 -0.61310914 1.3688981 -214.67128 0 837500 -214.6713 -214.6713 -0.64594488 -0.55819667 -0.88456522 -0.49507276 -214.6713 0 837600 -214.67131 -214.67131 -0.35024465 -0.29715092 0.11190353 -0.86548657 -214.67131 0 837700 -214.67131 -214.67131 -0.016697957 -0.058931426 0.0077693305 0.0010682247 -214.67131 0 837800 -214.67131 -214.67131 0.00016259244 -0.0048303542 2.3931758e-05 0.0052941998 -214.67131 0 837900 -214.67131 -214.67131 -0.0017547766 -0.00064128973 0.044302897 -0.048925937 -214.67131 0 838000 -214.67131 -214.67131 -0.0020484789 -0.0010062725 -0.003006333 -0.0021328312 -214.67131 0 838100 -214.67131 -214.67131 -4.0161082e-07 5.7702103e-06 3.9593929e-06 -1.0934436e-05 -214.67131 0 838200 -214.67131 -214.67131 4.2968056e-09 5.4271331e-11 9.1094745e-09 3.7266709e-09 -214.67131 0 838300 -214.67131 -214.67131 -3.6791731e-11 1.5587066e-09 8.169214e-11 -1.7507739e-09 -214.67131 0 838400 -214.67131 -214.67131 3.0662888e-10 2.9749679e-10 2.6832579e-10 3.5406407e-10 -214.67131 0 Loop time of 45.9969 on 1 procs for 1121 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.668770213 -214.671307787 -214.671307787 Force two-norm initial, final = 0.647295 2.0394e-12 Force max component initial, final = 0.591597 1.10321e-12 Final line search alpha, max atom move = 1 1.10321e-12 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.354 | 42.354 | 42.354 | 0.0 | 92.08 Neigh | 1.1274 | 1.1274 | 1.1274 | 0.0 | 2.45 Comm | 0.76257 | 0.76257 | 0.76257 | 0.0 | 1.66 Output | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.00 Modify | 0.02333 | 0.02333 | 0.02333 | 0.0 | 0.05 Other | | 1.729 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838400 -214.60592 -214.60592 29.556501 -67.254055 -12.105708 168.02927 -214.60592 0 838500 -214.60784 -214.60784 -0.40851557 -0.19851664 -0.99342622 -0.033603858 -214.60784 0 838600 -214.60787 -214.60787 -0.077699667 -0.13467727 -0.05363137 -0.044790359 -214.60787 0 838700 -214.60787 -214.60787 -0.076746735 -0.055809655 -0.071181034 -0.10324952 -214.60787 0 838800 -214.60787 -214.60787 0.015598679 0.029005334 -0.0081255176 0.025916222 -214.60787 0 838900 -214.60787 -214.60787 -0.0009651855 -0.0020226885 -0.0011576218 0.00028475385 -214.60787 0 839000 -214.60787 -214.60787 2.8443948e-05 1.6053912e-05 2.3911539e-05 4.5366392e-05 -214.60787 0 839100 -214.60787 -214.60787 -7.7739131e-07 6.6397002e-07 -1.2536676e-06 -1.7424763e-06 -214.60787 0 839182 -214.60787 -214.60787 -4.8355903e-07 -4.9952225e-07 -5.7816665e-07 -3.7298818e-07 -214.60787 0 Loop time of 32.3213 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.60591724 -214.607867318 -214.607867318 Force two-norm initial, final = 0.575398 2.66519e-09 Force max component initial, final = 0.52378 1.80256e-09 Final line search alpha, max atom move = 1 1.80256e-09 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.705 | 29.705 | 29.705 | 0.0 | 91.91 Neigh | 0.93741 | 0.93741 | 0.93741 | 0.0 | 2.90 Comm | 0.46782 | 0.46782 | 0.46782 | 0.0 | 1.45 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.00 Modify | 0.022531 | 0.022531 | 0.022531 | 0.0 | 0.07 Other | | 1.188 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74770 ave 74770 max 74770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74770 Ave neighs/atom = 644.569 Neighbor list builds = 81 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839182 -214.55364 -214.55364 24.59952 -58.155045 -8.7133528 140.66696 -214.55364 0 839200 -214.55478 -214.55478 -14.738763 -20.605279 7.0429566 -30.653966 -214.55478 0 839300 -214.55499 -214.55499 -0.19241949 1.4668994 -0.21497757 -1.8291803 -214.55499 0 839400 -214.55499 -214.55499 -0.24472942 -0.026384553 0.095894718 -0.80369843 -214.55499 0 839500 -214.55499 -214.55499 -0.23330164 -0.19390732 -0.10500156 -0.40099605 -214.55499 0 839600 -214.55499 -214.55499 -0.026650026 0.17654068 -0.13368767 -0.12280308 -214.55499 0 839700 -214.55499 -214.55499 0.0083659866 -0.071673205 0.070505383 0.026265782 -214.55499 0 839800 -214.55499 -214.55499 0.0058868267 -0.00063672157 0.0088800329 0.0094171687 -214.55499 0 839900 -214.55499 -214.55499 -0.01964124 -0.021282814 -0.019472053 -0.018168851 -214.55499 0 840000 -214.55499 -214.55499 -5.1171947e-05 -0.00026205441 -0.00018610568 0.00029464425 -214.55499 0 840100 -214.55499 -214.55499 1.9969165e-07 2.2713508e-07 2.2553671e-07 1.4640315e-07 -214.55499 0 840175 -214.55499 -214.55499 -1.2461321e-08 -9.5827832e-09 -1.4562683e-08 -1.3238496e-08 -214.55499 0 Loop time of 40.7398 on 1 procs for 993 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.553639774 -214.554992279 -214.554992279 Force two-norm initial, final = 0.483591 6.85047e-11 Force max component initial, final = 0.438588 4.54115e-11 Final line search alpha, max atom move = 1 4.54115e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.536 | 37.536 | 37.536 | 0.0 | 92.14 Neigh | 0.81876 | 0.81876 | 0.81876 | 0.0 | 2.01 Comm | 0.75484 | 0.75484 | 0.75484 | 0.0 | 1.85 Output | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.00 Modify | 0.02306 | 0.02306 | 0.02306 | 0.0 | 0.06 Other | | 1.607 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74694 ave 74694 max 74694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74694 Ave neighs/atom = 643.914 Neighbor list builds = 76 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840175 -214.51304 -214.51304 19.294648 -46.440982 -5.9068261 110.23175 -214.51304 0 840200 -214.51375 -214.51375 -2.2417843 2.7344236 -2.9188628 -6.5409136 -214.51375 0 840300 -214.51385 -214.51385 -1.5796981 -6.307783 1.926385 -0.35769624 -214.51385 0 840400 -214.51386 -214.51386 0.0026631046 0.045377785 0.043132653 -0.080521124 -214.51386 0 840500 -214.51386 -214.51386 0.00056155067 -0.011176378 0.024219786 -0.011358757 -214.51386 0 840600 -214.51386 -214.51386 0.0046560969 0.013735702 0.011178042 -0.010945453 -214.51386 0 840700 -214.51386 -214.51386 0.0013389242 0.0027307733 0.00038924654 0.00089675286 -214.51386 0 840800 -214.51386 -214.51386 0.00010369437 2.7115253e-05 0.00018899825 9.49696e-05 -214.51386 0 840900 -214.51386 -214.51386 2.6230107e-05 -2.5843477e-07 4.6978684e-05 3.1970071e-05 -214.51386 0 841000 -214.51386 -214.51386 6.4913344e-09 1.7777257e-08 1.4388555e-08 -1.2691809e-08 -214.51386 0 841092 -214.51386 -214.51386 7.9052373e-10 1.1027947e-09 -1.8206857e-09 3.0894622e-09 -214.51386 0 Loop time of 37.3801 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 = -214.513036439 -214.513857772 -214.513857772 Force two-norm initial, final = 0.379799 1.22305e-11 Force max component initial, final = 0.343761 9.63377e-12 Final line search alpha, max atom move = 1 9.63377e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.75 | 34.75 | 34.75 | 0.0 | 92.96 Neigh | 0.61232 | 0.61232 | 0.61232 | 0.0 | 1.64 Comm | 0.57212 | 0.57212 | 0.57212 | 0.0 | 1.53 Output | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.00 Modify | 0.063656 | 0.063656 | 0.063656 | 0.0 | 0.17 Other | | 1.382 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74666 ave 74666 max 74666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74666 Ave neighs/atom = 643.672 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 : 841092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841092 -214.48487 -214.48487 13.262461 -32.494061 -3.8216956 76.10314 -214.48487 0 841100 -214.48515 -214.48515 15.517419 -8.5431618 30.467471 24.627949 -214.48515 0 841200 -214.48526 -214.48526 -0.27260412 0.30524709 0.90916667 -2.0322261 -214.48526 0 841300 -214.48527 -214.48527 0.076859468 -0.036595964 0.10956996 0.1576044 -214.48527 0 841400 -214.48527 -214.48527 0.11927411 -0.037741023 -0.29348008 0.68904344 -214.48527 0 841500 -214.48527 -214.48527 0.094599316 0.032342531 0.12717093 0.12428449 -214.48527 0 841600 -214.48527 -214.48527 0.00088777807 -0.0016306919 -0.019143708 0.023437734 -214.48527 0 841700 -214.48527 -214.48527 -0.006235706 6.6522487e-05 -0.011979154 -0.0067944866 -214.48527 0 841800 -214.48527 -214.48527 -0.00044028404 -0.00034409936 -0.0011393236 0.0001625708 -214.48527 0 841900 -214.48527 -214.48527 2.8469881e-08 2.6542493e-07 9.0320942e-08 -2.7033623e-07 -214.48527 0 842000 -214.48527 -214.48527 -8.8399393e-08 -8.7334997e-08 -9.2302044e-08 -8.5561137e-08 -214.48527 0 842100 -214.48527 -214.48527 -1.0020474e-09 -7.2505092e-09 3.1334447e-09 1.1109224e-09 -214.48527 0 842150 -214.48527 -214.48527 -6.3024159e-10 -2.9540562e-10 -1.5296649e-09 -6.5654225e-11 -214.48527 0 Loop time of 42.8748 on 1 procs for 1058 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.484872572 -214.485270089 -214.485270089 Force two-norm initial, final = 0.262792 4.97712e-12 Force max component initial, final = 0.237367 4.77141e-12 Final line search alpha, max atom move = 1 4.77141e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.027 | 40.027 | 40.027 | 0.0 | 93.36 Neigh | 0.54823 | 0.54823 | 0.54823 | 0.0 | 1.28 Comm | 0.85974 | 0.85974 | 0.85974 | 0.0 | 2.01 Output | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.00 Modify | 0.019086 | 0.019086 | 0.019086 | 0.0 | 0.04 Other | | 1.42 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74638 ave 74638 max 74638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74638 Ave neighs/atom = 643.431 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 : 842150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842150 -214.46962 -214.46962 7.3243546 -17.739733 -1.8944604 41.607257 -214.46962 0 842200 -214.46974 -214.46974 0.5210497 0.55006207 0.39358271 0.61950432 -214.46974 0 842300 -214.46974 -214.46974 -0.57402233 -0.7660829 -0.55694555 -0.39903854 -214.46974 0 842400 -214.46974 -214.46974 -0.22865586 -0.20909379 0.091094193 -0.56796797 -214.46974 0 842500 -214.46974 -214.46974 0.24855404 0.13309183 0.3415662 0.2710041 -214.46974 0 842600 -214.46974 -214.46974 -0.00082817359 -0.00081350479 -0.0018394331 0.00016841712 -214.46974 0 842700 -214.46974 -214.46974 -0.0023241099 2.4791773e-05 -0.0029701017 -0.0040270197 -214.46974 0 842773 -214.46974 -214.46974 0.00012912389 0.00011898517 0.00015568284 0.00011270367 -214.46974 0 Loop time of 25.2187 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.469621643 -214.469743591 -214.469743591 Force two-norm initial, final = 0.143677 1.10711e-06 Force max component initial, final = 0.129788 4.85651e-07 Final line search alpha, max atom move = 1 4.85651e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.457 | 23.457 | 23.457 | 0.0 | 93.01 Neigh | 0.26022 | 0.26022 | 0.26022 | 0.0 | 1.03 Comm | 0.54828 | 0.54828 | 0.54828 | 0.0 | 2.17 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.022049 | 0.022049 | 0.022049 | 0.0 | 0.09 Other | | 0.9313 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74598 ave 74598 max 74598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74598 Ave neighs/atom = 643.086 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 : 842773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842773 -214.46752 -214.46752 1.213695 -2.4819002 -0.12103518 6.2440204 -214.46752 0 842800 -214.46753 -214.46753 -0.63370315 -1.8458199 -0.77299618 0.71770665 -214.46753 0 842900 -214.46753 -214.46753 0.34911933 0.043130148 -0.019775394 1.0240032 -214.46753 0 843000 -214.46753 -214.46753 -0.0036229805 -0.013130639 -0.010849191 0.013110889 -214.46753 0 843100 -214.46753 -214.46753 -0.0023132827 -0.00067246615 -0.0013620536 -0.0049053285 -214.46753 0 843200 -214.46753 -214.46753 -0.00062173526 -0.0012933803 -0.00011195929 -0.00045986615 -214.46753 0 843300 -214.46753 -214.46753 -5.3144908e-08 2.2683514e-07 2.4069188e-07 -6.2696175e-07 -214.46753 0 843400 -214.46753 -214.46753 5.845859e-09 2.460314e-09 6.9870282e-09 8.0902348e-09 -214.46753 0 843500 -214.46753 -214.46753 1.6229033e-09 2.8421806e-09 4.0425732e-09 -2.0160438e-09 -214.46753 0 843600 -214.46753 -214.46753 -1.1359216e-09 -1.7576194e-09 -2.3871513e-09 7.3700584e-10 -214.46753 0 843614 -214.46753 -214.46753 -2.7401702e-10 2.6733148e-10 -1.0899306e-09 5.480135e-13 -214.46753 0 Loop time of 33.7843 on 1 procs for 841 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.467522532 -214.467531801 -214.467531801 Force two-norm initial, final = 0.0221771 3.65896e-12 Force max component initial, final = 0.0194785 3.40012e-12 Final line search alpha, max atom move = 1 3.40012e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.822 | 31.822 | 31.822 | 0.0 | 94.19 Neigh | 0.052703 | 0.052703 | 0.052703 | 0.0 | 0.16 Comm | 0.50995 | 0.50995 | 0.50995 | 0.0 | 1.51 Output | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.00 Modify | 0.022616 | 0.022616 | 0.022616 | 0.0 | 0.07 Other | | 1.377 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73254 ave 73254 max 73254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73254 Ave neighs/atom = 631.5 Neighbor list builds = 6 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 : 843614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843614 -214.47861 -214.47861 -5.2318186 12.504423 1.5066829 -29.706562 -214.47861 0 843700 -214.47867 -214.47867 -0.13377856 -0.38633772 -0.59719501 0.58219705 -214.47867 0 843800 -214.47867 -214.47867 0.0092082051 -0.061475811 -0.00013289658 0.089233323 -214.47867 0 843900 -214.47867 -214.47867 -0.090405984 -0.056901059 -0.11116028 -0.10315662 -214.47867 0 844000 -214.47867 -214.47867 0.0015557172 0.0092431712 -0.0044673175 -0.00010870197 -214.47867 0 844083 -214.47867 -214.47867 7.6975505e-07 0.00012871481 -0.00012682532 4.1977713e-07 -214.47867 0 Loop time of 18.9905 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.478606708 -214.478672385 -214.478672385 Force two-norm initial, final = 0.10248 6.35998e-07 Force max component initial, final = 0.0926721 4.01505e-07 Final line search alpha, max atom move = 1 4.01505e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.711 | 17.711 | 17.711 | 0.0 | 93.26 Neigh | 0.21535 | 0.21535 | 0.21535 | 0.0 | 1.13 Comm | 0.27803 | 0.27803 | 0.27803 | 0.0 | 1.46 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.0012767 | 0.0012767 | 0.0012767 | 0.0 | 0.01 Other | | 0.7851 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74602 ave 74602 max 74602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74602 Ave neighs/atom = 643.121 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 : 844083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844083 -214.50271 -214.50271 -11.288665 26.6875 3.1379416 -63.691438 -214.50271 0 844100 -214.50295 -214.50295 -1.0893032 -3.7442047 -1.209179 1.6854742 -214.50295 0 844200 -214.50299 -214.50299 -0.32555743 -0.59426041 -0.06713891 -0.31527295 -214.50299 0 844300 -214.50299 -214.50299 -0.032259974 -0.21111624 -0.071871466 0.18620778 -214.50299 0 844400 -214.50299 -214.50299 -0.028573646 -0.026963806 -0.07415152 0.015394387 -214.50299 0 844500 -214.50299 -214.50299 -0.00028543594 0.0017852323 -0.0060569386 0.0034153985 -214.50299 0 844600 -214.50299 -214.50299 -0.0026045364 -0.004203979 -0.0054861757 0.0018765456 -214.50299 0 844700 -214.50299 -214.50299 2.4687819e-05 -0.00016563719 0.00027507163 -3.5370989e-05 -214.50299 0 844800 -214.50299 -214.50299 1.7328159e-06 1.7367229e-06 1.7389286e-06 1.722796e-06 -214.50299 0 844900 -214.50299 -214.50299 4.320162e-07 6.0583009e-08 1.4500892e-06 -2.1462357e-07 -214.50299 0 845000 -214.50299 -214.50299 1.0287853e-07 1.7070834e-07 2.9102429e-07 -1.5309704e-07 -214.50299 0 845100 -214.50299 -214.50299 4.3500094e-09 1.0713912e-08 -7.4763695e-09 9.8124862e-09 -214.50299 0 845185 -214.50299 -214.50299 -2.1789201e-10 -6.3782732e-11 -6.1353985e-10 2.3646549e-11 -214.50299 0 Loop time of 44.7719 on 1 procs for 1102 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.502709095 -214.502994083 -214.502994083 Force two-norm initial, final = 0.219309 2.78248e-12 Force max component initial, final = 0.198682 1.91378e-12 Final line search alpha, max atom move = 1 1.91378e-12 Iterations, force evaluations = 1102 2203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.486 | 41.486 | 41.486 | 0.0 | 92.66 Neigh | 0.50833 | 0.50833 | 0.50833 | 0.0 | 1.14 Comm | 0.66395 | 0.66395 | 0.66395 | 0.0 | 1.48 Output | 0.021077 | 0.021077 | 0.021077 | 0.0 | 0.05 Modify | 0.023408 | 0.023408 | 0.023408 | 0.0 | 0.05 Other | | 2.069 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74622 ave 74622 max 74622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74622 Ave neighs/atom = 643.293 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845185 -214.53942 -214.53942 -17.038128 40.276596 5.0934468 -96.484428 -214.53942 0 845200 -214.53995 -214.53995 -9.1460404 3.7687146 8.4860141 -39.69285 -214.53995 0 845300 -214.54007 -214.54007 -0.3629961 -0.43231767 -0.49059298 -0.16607764 -214.54007 0 845400 -214.54007 -214.54007 0.00098684399 0.070811758 0.29344184 -0.36129307 -214.54007 0 845500 -214.54007 -214.54007 -0.45790411 -0.29587712 -0.68652711 -0.3913081 -214.54007 0 845600 -214.54007 -214.54007 0.0010274392 0.037103812 -0.11255636 0.078534864 -214.54007 0 845700 -214.54007 -214.54007 -0.00025908456 -0.022297382 0.0053372178 0.016182911 -214.54007 0 845800 -214.54007 -214.54007 -0.0051637723 -0.0071871154 0.0074708365 -0.015775038 -214.54007 0 845900 -214.54007 -214.54007 8.3715878e-06 -0.0010016488 0.00094170377 8.5059761e-05 -214.54007 0 845908 -214.54007 -214.54007 6.5438531e-05 0.0019926681 -0.0060193956 0.0042230431 -214.54007 0 Loop time of 29.6273 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.539415683 -214.540067458 -214.540067458 Force two-norm initial, final = 0.331981 2.38263e-05 Force max component initial, final = 0.300949 1.87736e-05 Final line search alpha, max atom move = 1 1.87736e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.253 | 27.253 | 27.253 | 0.0 | 91.99 Neigh | 0.56879 | 0.56879 | 0.56879 | 0.0 | 1.92 Comm | 0.50117 | 0.50117 | 0.50117 | 0.0 | 1.69 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.0019453 | 0.0019453 | 0.0019453 | 0.0 | 0.01 Other | | 1.302 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74682 ave 74682 max 74682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74682 Ave neighs/atom = 643.81 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 : 845908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845908 -214.58807 -214.58807 -22.041398 51.854345 7.9808099 -125.95935 -214.58807 0 846000 -214.58918 -214.58918 -0.93397134 5.6290338 -7.7383553 -0.69259257 -214.58918 0 846100 -214.5892 -214.5892 -0.24900502 0.29792653 -0.83850905 -0.20643254 -214.5892 0 846200 -214.5892 -214.5892 0.61781778 0.82131349 0.76368632 0.26845354 -214.5892 0 846300 -214.5892 -214.5892 -0.15657895 -0.17478431 -0.088692828 -0.20625972 -214.5892 0 846400 -214.5892 -214.5892 0.0011930759 0.0027110286 0.00075770184 0.00011049741 -214.5892 0 846500 -214.5892 -214.5892 0.0053470629 0.0090189966 0.0031709194 0.0038512728 -214.5892 0 846600 -214.5892 -214.5892 0.0033278831 0.0052773452 0.0066416981 -0.001935394 -214.5892 0 846700 -214.5892 -214.5892 -2.8005755e-06 7.4386703e-06 -1.0647833e-05 -5.1925642e-06 -214.5892 0 846800 -214.5892 -214.5892 7.5844505e-10 -5.8915619e-09 9.8800957e-10 7.1788875e-09 -214.5892 0 846900 -214.5892 -214.5892 -1.3580136e-08 9.3541905e-09 -2.6404641e-08 -2.3689958e-08 -214.5892 0 847000 -214.5892 -214.5892 4.618148e-10 8.7392238e-09 -2.4189732e-08 1.6835953e-08 -214.5892 0 847063 -214.5892 -214.5892 -1.1590372e-10 9.241775e-10 4.8850136e-11 -1.3207388e-09 -214.5892 0 Loop time of 47.4923 on 1 procs for 1155 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.58806615 -214.589199411 -214.589199411 Force two-norm initial, final = 0.432769 7.78083e-12 Force max component initial, final = 0.39283 4.11943e-12 Final line search alpha, max atom move = 1 4.11943e-12 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.69 | 43.69 | 43.69 | 0.0 | 91.99 Neigh | 0.98739 | 0.98739 | 0.98739 | 0.0 | 2.08 Comm | 0.75362 | 0.75362 | 0.75362 | 0.0 | 1.59 Output | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.00 Modify | 0.0031829 | 0.0031829 | 0.0031829 | 0.0 | 0.01 Other | | 2.058 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847063 -214.64766 -214.64766 -26.655206 60.977429 10.849609 -151.79266 -214.64766 0 847100 -214.64915 -214.64915 -10.738355 -12.738293 -9.575098 -9.9016729 -214.64915 0 847200 -214.64933 -214.64933 -0.53379044 -0.9548902 -0.0071720413 -0.63930906 -214.64933 0 847300 -214.64934 -214.64934 -0.47585592 -0.2199724 -0.32189184 -0.88570352 -214.64934 0 847400 -214.64934 -214.64934 0.019723401 0.016023563 0.026118419 0.01702822 -214.64934 0 847500 -214.64934 -214.64934 -0.00031583942 -0.0017438376 0.0012057884 -0.00040946914 -214.64934 0 847600 -214.64934 -214.64934 -8.2238761e-05 -0.00013760845 -2.7175025e-05 -8.1932802e-05 -214.64934 0 847668 -214.64934 -214.64934 -6.1481947e-06 -8.1096816e-06 -1.0600732e-05 2.6582984e-07 -214.64934 0 Loop time of 25.5875 on 1 procs for 605 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.647657387 -214.649339728 -214.649339728 Force two-norm initial, final = 0.520038 4.64525e-08 Force max component initial, final = 0.473309 3.30492e-08 Final line search alpha, max atom move = 1 3.30492e-08 Iterations, force evaluations = 605 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.725 | 22.725 | 22.725 | 0.0 | 88.81 Neigh | 1.1818 | 1.1818 | 1.1818 | 0.0 | 4.62 Comm | 0.52008 | 0.52008 | 0.52008 | 0.0 | 2.03 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.00 Modify | 0.0016294 | 0.0016294 | 0.0016294 | 0.0 | 0.01 Other | | 1.159 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847668 -214.71675 -214.71675 -30.311823 67.729442 14.763402 -173.42831 -214.71675 0 847700 -214.71879 -214.71879 -1.3578034 -3.2566153 0.53525526 -1.3520502 -214.71879 0 847800 -214.71898 -214.71898 -0.63251688 -0.30303474 -1.410222 -0.18429387 -214.71898 0 847900 -214.719 -214.719 -0.23666485 -0.045697301 -0.50154345 -0.1627538 -214.719 0 848000 -214.719 -214.719 -0.13344805 -0.21969063 0.10182129 -0.2824748 -214.719 0 848100 -214.719 -214.719 0.013794818 0.014459424 -0.01069895 0.037623978 -214.719 0 848200 -214.719 -214.719 3.0109224e-05 -3.3909783e-05 0.00054433546 -0.00042009801 -214.719 0 848300 -214.719 -214.719 3.2714071e-05 0.0010026291 -3.3765964e-05 -0.00087072092 -214.719 0 848400 -214.719 -214.719 -1.7221996e-06 9.7879199e-06 -1.3713759e-05 -1.2407601e-06 -214.719 0 848473 -214.719 -214.719 -7.3513311e-10 4.1022257e-10 -3.8430299e-09 1.227408e-09 -214.719 0 Loop time of 33.4347 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.716750754 -214.718996931 -214.718996931 Force two-norm initial, final = 0.592476 3.24417e-11 Force max component initial, final = 0.540652 1.19782e-11 Final line search alpha, max atom move = 1 1.19782e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.414 | 30.414 | 30.414 | 0.0 | 90.96 Neigh | 0.90667 | 0.90667 | 0.90667 | 0.0 | 2.71 Comm | 0.68289 | 0.68289 | 0.68289 | 0.0 | 2.04 Output | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.00 Modify | 0.0022464 | 0.0022464 | 0.0022464 | 0.0 | 0.01 Other | | 1.429 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74934 ave 74934 max 74934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74934 Ave neighs/atom = 645.983 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848473 -214.7934 -214.7934 -33.283985 70.132722 18.829557 -188.81423 -214.7934 0 848500 -214.79584 -214.79584 9.3458743 15.116162 -20.71697 33.638431 -214.79584 0 848600 -214.79614 -214.79614 -0.33988971 -0.43722687 -0.56046703 -0.021975231 -214.79614 0 848700 -214.79614 -214.79614 0.028677255 0.18044316 0.1317026 -0.22611399 -214.79614 0 848800 -214.79615 -214.79615 -0.20573665 -0.18368168 -0.018097805 -0.41543046 -214.79615 0 848900 -214.79615 -214.79615 -0.0011012778 -0.01092693 0.0054273732 0.0021957232 -214.79615 0 849000 -214.79615 -214.79615 -0.0014974845 -0.00034424827 -0.018501703 0.014353498 -214.79615 0 849100 -214.79615 -214.79615 -0.00023589221 -0.00077532994 -0.00060404851 0.00067170181 -214.79615 0 849179 -214.79615 -214.79615 -3.8120237e-08 -9.6988223e-07 5.4843865e-07 3.0708287e-07 -214.79615 0 Loop time of 29.3411 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 = -214.79340227 -214.7961463 -214.7961463 Force two-norm initial, final = 0.641906 3.96625e-07 Force max component initial, final = 0.588471 9.78667e-08 Final line search alpha, max atom move = 0.5 4.89334e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.887 | 26.887 | 26.887 | 0.0 | 91.63 Neigh | 0.83349 | 0.83349 | 0.83349 | 0.0 | 2.84 Comm | 0.43409 | 0.43409 | 0.43409 | 0.0 | 1.48 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.00 Modify | 0.0019226 | 0.0019226 | 0.0019226 | 0.0 | 0.01 Other | | 1.184 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75002 ave 75002 max 75002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75002 Ave neighs/atom = 646.569 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849179 -214.87508 -214.87508 -35.093957 68.302962 24.147002 -197.73184 -214.87508 0 849200 -214.87765 -214.87765 5.0311018 14.076482 -1.7960195 2.8128428 -214.87765 0 849300 -214.87816 -214.87816 1.0540051 1.1237084 0.84992385 1.1883832 -214.87816 0 849400 -214.87817 -214.87817 -0.34068768 0.037408412 -0.27837565 -0.78109582 -214.87817 0 849500 -214.87817 -214.87817 0.19261664 0.62494915 -0.10380571 0.056706473 -214.87817 0 849600 -214.87817 -214.87817 -0.055220059 -0.060752992 -0.05814424 -0.046762946 -214.87817 0 849700 -214.87817 -214.87817 -0.0081844741 -0.0077433555 -0.0052669288 -0.011543138 -214.87817 0 849800 -214.87817 -214.87817 0.012122313 0.0057937325 0.016334435 0.014238773 -214.87817 0 849900 -214.87817 -214.87817 4.0582803e-05 -0.00051991489 -0.00053224113 0.0011739044 -214.87817 0 850000 -214.87817 -214.87817 4.9363255e-06 2.0081709e-06 8.0248684e-06 4.7759371e-06 -214.87817 0 850100 -214.87817 -214.87817 2.6239146e-08 7.7766824e-09 4.0563607e-08 3.037715e-08 -214.87817 0 850172 -214.87817 -214.87817 -7.2206004e-09 -1.6718813e-08 5.4332929e-09 -1.0376281e-08 -214.87817 0 Loop time of 41.3392 on 1 procs for 993 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.875076698 -214.878173414 -214.878173414 Force two-norm initial, final = 0.668366 6.87203e-11 Force max component initial, final = 0.616101 5.20647e-11 Final line search alpha, max atom move = 1 5.20647e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.942 | 37.942 | 37.942 | 0.0 | 91.78 Neigh | 1.2904 | 1.2904 | 1.2904 | 0.0 | 3.12 Comm | 0.57631 | 0.57631 | 0.57631 | 0.0 | 1.39 Output | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.00 Modify | 0.0027602 | 0.0027602 | 0.0027602 | 0.0 | 0.01 Other | | 1.527 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75070 ave 75070 max 75070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75070 Ave neighs/atom = 647.155 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850172 -214.95858 -214.95858 -35.265261 61.633188 30.715797 -198.14477 -214.95858 0 850200 -214.96125 -214.96125 5.0964595 11.382645 -11.383911 15.290645 -214.96125 0 850300 -214.96176 -214.96176 0.87819999 4.3413723 -0.94861186 -0.75816047 -214.96176 0 850400 -214.96179 -214.96179 -0.031708575 0.84353259 -1.6674507 0.72879237 -214.96179 0 850500 -214.96179 -214.96179 -0.073222978 0.051459339 -0.98956689 0.71843862 -214.96179 0 850600 -214.96179 -214.96179 0.088017288 0.058408331 0.025269996 0.18037354 -214.96179 0 850700 -214.96179 -214.96179 0.10884234 0.31298224 0.10139061 -0.087845833 -214.96179 0 850800 -214.96179 -214.96179 0.029916011 0.093386911 0.039075824 -0.042714703 -214.96179 0 850900 -214.96179 -214.96179 0.0060946413 0.050721608 -0.0049138233 -0.02752386 -214.96179 0 851000 -214.96179 -214.96179 -0.0028873208 0.0014783203 -0.00095364744 -0.0091866353 -214.96179 0 851009 -214.96179 -214.96179 -0.00029656589 -0.00042692857 -0.00072001493 0.00025724584 -214.96179 0 Loop time of 35.163 on 1 procs for 837 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.958575687 -214.961792668 -214.961792668 Force two-norm initial, final = 0.666019 2.94744e-06 Force max component initial, final = 0.617219 2.24226e-06 Final line search alpha, max atom move = 1 2.24226e-06 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.681 | 31.681 | 31.681 | 0.0 | 90.10 Neigh | 1.3515 | 1.3515 | 1.3515 | 0.0 | 3.84 Comm | 0.66199 | 0.66199 | 0.66199 | 0.0 | 1.88 Output | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.00 Modify | 0.0022607 | 0.0022607 | 0.0022607 | 0.0 | 0.01 Other | | 1.466 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851009 -215.0401 -215.0401 -34.205756 49.653866 37.751212 -190.02235 -215.0401 0 851100 -215.04311 -215.04311 1.3463898 1.7751797 4.5071578 -2.2431681 -215.04311 0 851200 -215.04315 -215.04315 -0.20416317 -0.22014779 -0.19740018 -0.19494155 -215.04315 0 851300 -215.04315 -215.04315 -0.039985142 -0.059531004 0.059025048 -0.11944947 -215.04315 0 851400 -215.04315 -215.04315 0.0059715878 -0.0011464242 0.0095935755 0.0094676121 -215.04315 0 851500 -215.04315 -215.04315 -0.0016845984 -0.0089725992 -0.00042251738 0.0043413215 -215.04315 0 851600 -215.04315 -215.04315 -0.00085907075 0.0034086996 0.00057384769 -0.0065597595 -215.04315 0 851616 -215.04315 -215.04315 0.004145625 0.0080510982 0.0025615409 0.001824236 -215.04315 0 Loop time of 25.6403 on 1 procs for 607 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.040102538 -215.043154836 -215.043154836 Force two-norm initial, final = 0.635208 3.19302e-05 Force max component initial, final = 0.59176 2.50602e-05 Final line search alpha, max atom move = 1 2.50602e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.305 | 23.305 | 23.305 | 0.0 | 90.89 Neigh | 1.0652 | 1.0652 | 1.0652 | 0.0 | 4.15 Comm | 0.377 | 0.377 | 0.377 | 0.0 | 1.47 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0016735 | 0.0016735 | 0.0016735 | 0.0 | 0.01 Other | | 0.891 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 91 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851616 -215.11542 -215.11542 -31.456707 32.441889 45.98509 -172.7971 -215.11542 0 851700 -215.11794 -215.11794 6.2474376 -1.124979 6.7510482 13.116243 -215.11794 0 851800 -215.11801 -215.11801 -0.55151816 -0.71129222 -0.47353752 -0.46972476 -215.11801 0 851900 -215.11802 -215.11802 0.01425089 -0.03097681 0.010113801 0.063615679 -215.11802 0 852000 -215.11802 -215.11802 -0.011169745 -0.016150368 0.0030680988 -0.020426966 -215.11802 0 852100 -215.11802 -215.11802 0.011206439 0.016495991 -0.024509556 0.041632881 -215.11802 0 852200 -215.11802 -215.11802 -0.0090408304 -0.014172276 0.0024370273 -0.015387242 -215.11802 0 852300 -215.11802 -215.11802 -3.3406949e-05 9.23978e-05 -8.2846822e-05 -0.00010977182 -215.11802 0 852381 -215.11802 -215.11802 1.7072401e-08 1.9031468e-08 1.0237354e-07 -7.018781e-08 -215.11802 0 Loop time of 32.3915 on 1 procs for 765 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 = -215.115424777 -215.118015893 -215.118015893 Force two-norm initial, final = 0.577276 5.08654e-08 Force max component initial, final = 0.537983 1.03059e-08 Final line search alpha, max atom move = 0.5 5.15294e-09 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.234 | 29.234 | 29.234 | 0.0 | 90.25 Neigh | 1.4754 | 1.4754 | 1.4754 | 0.0 | 4.55 Comm | 0.57784 | 0.57784 | 0.57784 | 0.0 | 1.78 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.0019646 | 0.0019646 | 0.0019646 | 0.0 | 0.01 Other | | 1.102 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 125 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852381 -215.18026 -215.18026 -27.012912 11.638024 54.221661 -146.89842 -215.18026 0 852400 -215.1818 -215.1818 -1.913418 1.5612766 -0.011945387 -7.2895852 -215.1818 0 852500 -215.18216 -215.18216 -0.82211542 -2.1310483 -0.41496451 0.079666589 -215.18216 0 852600 -215.18217 -215.18217 -0.69730227 -0.17581573 -0.80528685 -1.1108042 -215.18217 0 852700 -215.18217 -215.18217 -0.20408889 -0.15859257 0.37537745 -0.82905155 -215.18217 0 852800 -215.18218 -215.18218 -0.12215662 -0.0015984754 -0.010027528 -0.35484386 -215.18218 0 852900 -215.18218 -215.18218 0.14455924 0.16648872 0.16114045 0.10604854 -215.18218 0 853000 -215.18218 -215.18218 -0.062554345 -0.20965371 -0.068630338 0.090621009 -215.18218 0 853100 -215.18218 -215.18218 -0.0011088886 0.0071018108 -0.0021365773 -0.0082918993 -215.18218 0 853142 -215.18218 -215.18218 -0.0026126856 -0.004275405 -0.0034923577 -7.0294081e-05 -215.18218 0 Loop time of 31.9026 on 1 procs for 761 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.180256645 -215.182179611 -215.182179611 Force two-norm initial, final = 0.498507 2.00225e-05 Force max component initial, final = 0.45725 1.33045e-05 Final line search alpha, max atom move = 1 1.33045e-05 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.758 | 28.758 | 28.758 | 0.0 | 90.14 Neigh | 1.1136 | 1.1136 | 1.1136 | 0.0 | 3.49 Comm | 0.70392 | 0.70392 | 0.70392 | 0.0 | 2.21 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.022341 | 0.022341 | 0.022341 | 0.0 | 0.07 Other | | 1.305 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853142 -215.2309 -215.2309 -20.681632 -12.068767 62.995343 -112.97147 -215.2309 0 853200 -215.23203 -215.23203 -1.3050716 0.43672697 0.26199267 -4.6139343 -215.23203 0 853300 -215.23207 -215.23207 0.32482917 0.83997598 -0.56160511 0.69611664 -215.23207 0 853400 -215.23208 -215.23208 0.26236475 0.46332243 0.63865589 -0.31488408 -215.23208 0 853500 -215.23208 -215.23208 -0.32803749 0.23557641 -0.95669642 -0.26299246 -215.23208 0 853600 -215.23208 -215.23208 -0.1281125 -0.35881521 -0.07446823 0.048945931 -215.23208 0 853700 -215.23208 -215.23208 -0.032258537 0.008309805 -0.048178861 -0.056906554 -215.23208 0 853800 -215.23208 -215.23208 -0.057419818 -0.020115122 -0.15714654 0.005002205 -215.23208 0 853900 -215.23208 -215.23208 0.0017372848 0.0041025962 0.0010773341 3.1924017e-05 -215.23208 0 854000 -215.23208 -215.23208 -0.00025932416 -0.0011597906 -0.00091436067 0.0012961788 -215.23208 0 854100 -215.23208 -215.23208 1.3256597e-07 5.4243625e-07 2.561024e-06 -2.7057623e-06 -215.23208 0 854200 -215.23208 -215.23208 6.742894e-09 -4.8472095e-08 5.151953e-08 1.7181247e-08 -215.23208 0 854300 -215.23208 -215.23208 4.3150181e-09 -1.6389443e-08 3.38799e-08 -4.5454029e-09 -215.23208 0 854400 -215.23208 -215.23208 -5.0883108e-10 -4.4624341e-10 -2.2896215e-09 1.2093716e-09 -215.23208 0 854500 -215.23208 -215.23208 4.94314e-11 1.0200136e-09 8.845671e-10 -1.7562865e-09 -215.23208 0 854534 -215.23208 -215.23208 -1.8079598e-10 7.9653544e-11 -5.6644925e-10 -5.5592243e-11 -215.23208 0 Loop time of 57.4203 on 1 procs for 1392 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.230898724 -215.232081494 -215.232081494 Force two-norm initial, final = 0.411481 2.11504e-12 Force max component initial, final = 0.351582 1.76222e-12 Final line search alpha, max atom move = 1 1.76222e-12 Iterations, force evaluations = 1392 2784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.526 | 52.526 | 52.526 | 0.0 | 91.48 Neigh | 1.2576 | 1.2576 | 1.2576 | 0.0 | 2.19 Comm | 0.98968 | 0.98968 | 0.98968 | 0.0 | 1.72 Output | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.00 Modify | 0.0038109 | 0.0038109 | 0.0038109 | 0.0 | 0.01 Other | | 2.642 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 Neighbor list builds = 104 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854534 -215.26489 -215.26489 -13.509386 -36.045517 70.664356 -75.146996 -215.26489 0 854600 -215.26543 -215.26543 -2.0847783 -1.0450687 -1.9896631 -3.2196031 -215.26543 0 854700 -215.26546 -215.26546 0.33646118 0.99034548 -0.84281563 0.8618537 -215.26546 0 854800 -215.26546 -215.26546 0.22057394 -0.27146199 0.62817038 0.30501342 -215.26546 0 854900 -215.26546 -215.26546 0.0016083397 -0.014314061 0.013702791 0.0054362891 -215.26546 0 855000 -215.26546 -215.26546 0.0026872933 0.00067003817 0.0023392871 0.0050525546 -215.26546 0 855100 -215.26546 -215.26546 -5.7929509e-07 -7.6656601e-07 -3.3539344e-07 -6.3592582e-07 -215.26546 0 855191 -215.26546 -215.26546 4.5655278e-09 -3.5128796e-08 5.5210077e-08 -6.384698e-09 -215.26546 0 Loop time of 27.8393 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.264893314 -215.265459841 -215.265459841 Force two-norm initial, final = 0.343905 2.12491e-10 Force max component initial, final = 0.233836 1.71733e-10 Final line search alpha, max atom move = 1 1.71733e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.911 | 24.911 | 24.911 | 0.0 | 89.48 Neigh | 1.2773 | 1.2773 | 1.2773 | 0.0 | 4.59 Comm | 0.42122 | 0.42122 | 0.42122 | 0.0 | 1.51 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.022105 | 0.022105 | 0.022105 | 0.0 | 0.08 Other | | 1.207 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74954 ave 74954 max 74954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74954 Ave neighs/atom = 646.155 Neighbor list builds = 110 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855191 -215.28162 -215.28162 -6.1381693 -58.621172 76.158223 -35.95156 -215.28162 0 855200 -215.28177 -215.28177 -6.9922518 -22.982083 -5.1499174 7.1552445 -215.28177 0 855300 -215.28181 -215.28181 0.50883477 -0.095678893 1.38074 0.24144325 -215.28181 0 855400 -215.28181 -215.28181 0.0096962328 0.12333763 -0.10812097 0.013872034 -215.28181 0 855500 -215.28181 -215.28181 -0.017980923 -0.064484113 -0.014146184 0.02468753 -215.28181 0 855600 -215.28181 -215.28181 -0.0039418772 -0.0051941904 -0.0028956001 -0.003735841 -215.28181 0 855700 -215.28181 -215.28181 0.00083598001 0.0009799747 0.001487132 4.0833274e-05 -215.28181 0 855800 -215.28181 -215.28181 0.00029745942 0.00087112341 -0.0016166148 0.0016378697 -215.28181 0 855829 -215.28181 -215.28181 -0.0017624971 -0.00060898378 -0.0023364787 -0.002342029 -215.28181 0 Loop time of 25.8559 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.281620531 -215.281814784 -215.281814784 Force two-norm initial, final = 0.320324 1.08272e-05 Force max component initial, final = 0.236962 7.28761e-06 Final line search alpha, max atom move = 1 7.28761e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.285 | 24.285 | 24.285 | 0.0 | 93.92 Neigh | 0.17879 | 0.17879 | 0.17879 | 0.0 | 0.69 Comm | 0.36147 | 0.36147 | 0.36147 | 0.0 | 1.40 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.00 Modify | 0.018107 | 0.018107 | 0.018107 | 0.0 | 0.07 Other | | 1.012 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 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 : 855829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855829 -215.28241 -215.28241 -0.39149823 -77.632988 77.763373 -1.3048796 -215.28241 0 855900 -215.2825 -215.2825 -0.11043304 -0.45667091 0.50773646 -0.38236468 -215.2825 0 856000 -215.2825 -215.2825 -0.061261096 0.075539444 -0.014447628 -0.2448751 -215.2825 0 856100 -215.2825 -215.2825 -0.085115067 -0.0094524885 0.012081835 -0.25797455 -215.2825 0 856200 -215.2825 -215.2825 -0.012753103 -0.019520462 -0.049035 0.030296153 -215.2825 0 856300 -215.2825 -215.2825 -0.0030413135 -0.027271037 -0.009048603 0.027195699 -215.2825 0 856400 -215.2825 -215.2825 -0.00035082904 -8.1005744e-05 -0.00043517528 -0.0005363061 -215.2825 0 856500 -215.2825 -215.2825 -1.2130466e-05 1.2307937e-05 -2.6117076e-05 -2.2582259e-05 -215.2825 0 856585 -215.2825 -215.2825 -4.1224321e-08 1.3061761e-07 7.7705044e-08 -3.3199562e-07 -215.2825 0 Loop time of 30.3138 on 1 procs for 756 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.282407744 -215.282500405 -215.282500405 Force two-norm initial, final = 0.341963 6.05586e-09 Force max component initial, final = 0.241947 1.46021e-09 Final line search alpha, max atom move = 0.5 7.30104e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.425 | 28.425 | 28.425 | 0.0 | 93.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.5389 | 0.5389 | 0.5389 | 0.0 | 1.78 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.00 Modify | 0.0019579 | 0.0019579 | 0.0019579 | 0.0 | 0.01 Other | | 1.347 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 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 : 856585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856585 -215.2702 -215.2702 5.1812003 -89.340627 76.757808 28.126419 -215.2702 0 856600 -215.27036 -215.27036 0.81882911 2.9097508 -2.1249735 1.67171 -215.27036 0 856700 -215.27038 -215.27038 -0.077766413 -0.20594602 0.35914132 -0.38649453 -215.27038 0 856800 -215.27038 -215.27038 0.14318796 0.070544606 0.0033637138 0.35565557 -215.27038 0 856900 -215.27038 -215.27038 0.0096320169 0.0081469053 0.020685799 6.3345906e-05 -215.27038 0 857000 -215.27038 -215.27038 -0.0016530233 -0.001482736 -0.0014928825 -0.0019834515 -215.27038 0 857100 -215.27038 -215.27038 -8.4923701e-09 -3.9404738e-08 8.7420015e-09 5.185626e-09 -215.27038 0 857200 -215.27038 -215.27038 8.1836577e-09 2.2640647e-08 2.3376305e-08 -2.1465979e-08 -215.27038 0 857291 -215.27038 -215.27038 -5.8594588e-09 -1.1812755e-08 3.1549319e-10 -6.0811148e-09 -215.27038 0 Loop time of 28.6902 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.27020413 -215.270375879 -215.270375879 Force two-norm initial, final = 0.377292 5.7429e-11 Force max component initial, final = 0.277967 3.67691e-11 Final line search alpha, max atom move = 1 3.67691e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.887 | 26.887 | 26.887 | 0.0 | 93.72 Neigh | 0.3662 | 0.3662 | 0.3662 | 0.0 | 1.28 Comm | 0.35065 | 0.35065 | 0.35065 | 0.0 | 1.22 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.0019553 | 0.0019553 | 0.0019553 | 0.0 | 0.01 Other | | 1.084 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74418 ave 74418 max 74418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74418 Ave neighs/atom = 641.534 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857291 -215.24894 -215.24894 8.508429 -95.085948 72.262489 48.348746 -215.24894 0 857300 -215.24917 -215.24917 -4.3671702 -13.965897 11.130653 -10.266267 -215.24917 0 857400 -215.24924 -215.24924 0.19217217 1.8699194 -2.5135031 1.2201002 -215.24924 0 857500 -215.24925 -215.24925 0.24238548 0.282383 0.82666515 -0.38189172 -215.24925 0 857600 -215.24925 -215.24925 -0.16437941 -0.33459683 0.030843317 -0.18938471 -215.24925 0 857700 -215.24925 -215.24925 0.0092610888 -0.062613087 0.094870112 -0.0044737583 -215.24925 0 857800 -215.24925 -215.24925 0.0035280413 -8.6388344e-05 0.0075066794 0.0031638329 -215.24925 0 857900 -215.24925 -215.24925 0.00018152381 -0.00058471335 0.00027549243 0.00085379235 -215.24925 0 858000 -215.24925 -215.24925 1.2324738e-05 -4.4401213e-05 1.8859534e-06 7.9489475e-05 -215.24925 0 858100 -215.24925 -215.24925 -5.7951261e-07 -4.2483444e-07 -3.3498914e-07 -9.7871424e-07 -215.24925 0 858184 -215.24925 -215.24925 -6.0605733e-09 1.4892705e-09 -9.4020486e-09 -1.0268942e-08 -215.24925 0 Loop time of 36.6339 on 1 procs for 893 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.248938483 -215.249246343 -215.249246343 Force two-norm initial, final = 0.402274 5.71632e-11 Force max component initial, final = 0.295852 3.19481e-11 Final line search alpha, max atom move = 1 3.19481e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.866 | 33.866 | 33.866 | 0.0 | 92.44 Neigh | 0.68798 | 0.68798 | 0.68798 | 0.0 | 1.88 Comm | 0.59162 | 0.59162 | 0.59162 | 0.0 | 1.61 Output | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.00 Modify | 0.0024312 | 0.0024312 | 0.0024312 | 0.0 | 0.01 Other | | 1.485 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74322 ave 74322 max 74322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74322 Ave neighs/atom = 640.707 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858184 -215.2228 -215.2228 10.888808 -93.558822 65.836199 60.389047 -215.2228 0 858200 -215.22315 -215.22315 0.024434436 -0.58009543 -0.6733166 1.3267153 -215.22315 0 858300 -215.2232 -215.2232 -0.97447234 0.67980771 -1.9256705 -1.6775542 -215.2232 0 858400 -215.2232 -215.2232 -0.36662469 -0.21955528 -0.28177535 -0.59854344 -215.2232 0 858500 -215.2232 -215.2232 0.11647728 -0.14187524 0.21305169 0.2782554 -215.2232 0 858600 -215.2232 -215.2232 -0.0034858736 -0.020974456 0.0078841024 0.0026327327 -215.2232 0 858700 -215.2232 -215.2232 0.0028529754 -0.0036348557 0.0088082422 0.0033855397 -215.2232 0 858800 -215.2232 -215.2232 0.0078391621 0.01258733 0.010952477 -2.2320406e-05 -215.2232 0 858900 -215.2232 -215.2232 1.049154e-05 6.331057e-05 2.0536014e-05 -5.2371964e-05 -215.2232 0 859000 -215.2232 -215.2232 -0.00014339925 -0.00011402577 -0.00011730476 -0.00019886723 -215.2232 0 859100 -215.2232 -215.2232 9.1649199e-08 -1.6864472e-07 -4.0583274e-08 4.8417559e-07 -215.2232 0 859200 -215.2232 -215.2232 1.1123254e-09 2.4950583e-09 1.4013098e-09 -5.5939196e-10 -215.2232 0 859286 -215.2232 -215.2232 -5.788971e-10 -3.6392093e-10 -1.4268128e-10 -1.2300891e-09 -215.2232 0 Loop time of 45.0459 on 1 procs for 1102 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.222798572 -215.223201231 -215.223201231 Force two-norm initial, final = 0.404603 5.03164e-12 Force max component initial, final = 0.291116 3.82711e-12 Final line search alpha, max atom move = 1 3.82711e-12 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.605 | 41.605 | 41.605 | 0.0 | 92.36 Neigh | 0.61006 | 0.61006 | 0.61006 | 0.0 | 1.35 Comm | 0.84154 | 0.84154 | 0.84154 | 0.0 | 1.87 Output | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.00 Modify | 0.0030587 | 0.0030587 | 0.0030587 | 0.0 | 0.01 Other | | 1.985 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74206 ave 74206 max 74206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74206 Ave neighs/atom = 639.707 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 : 859286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859286 -215.19566 -215.19566 11.66487 -85.073446 57.087876 62.980182 -215.19566 0 859300 -215.196 -215.196 10.301894 2.9914179 0.40123869 27.513026 -215.196 0 859400 -215.19607 -215.19607 0.091559452 -0.6184794 0.2002749 0.69288285 -215.19607 0 859500 -215.19607 -215.19607 0.28595943 0.37483544 0.33162662 0.15141624 -215.19607 0 859600 -215.19607 -215.19607 0.18262442 0.33037315 0.32133582 -0.1038357 -215.19607 0 859700 -215.19607 -215.19607 -0.0096262095 -0.014448737 -0.016803359 0.0023734674 -215.19607 0 859800 -215.19607 -215.19607 0.00031837623 0.00058737717 1.4347401e-06 0.00036631678 -215.19607 0 859900 -215.19607 -215.19607 0.00054717783 0.00043851601 0.00052541664 0.00067760084 -215.19607 0 860000 -215.19607 -215.19607 -2.5089433e-06 1.6900617e-06 -2.0836534e-06 -7.1332382e-06 -215.19607 0 860049 -215.19607 -215.19607 7.2219614e-06 1.3707552e-06 9.7789398e-06 1.0516189e-05 -215.19607 0 Loop time of 31.2161 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.195664035 -215.196071588 -215.196071588 Force two-norm initial, final = 0.376656 4.51741e-08 Force max component initial, final = 0.26473 3.27207e-08 Final line search alpha, max atom move = 1 3.27207e-08 Iterations, force evaluations = 763 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.898 | 28.898 | 28.898 | 0.0 | 92.57 Neigh | 0.50882 | 0.50882 | 0.50882 | 0.0 | 1.63 Comm | 0.46896 | 0.46896 | 0.46896 | 0.0 | 1.50 Output | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.00 Modify | 0.00207 | 0.00207 | 0.00207 | 0.0 | 0.01 Other | | 1.338 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 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 : 860049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860049 -215.17084 -215.17084 10.960539 -71.83093 46.483235 58.229312 -215.17084 0 860100 -215.17116 -215.17116 -0.35930035 -1.8085821 0.64528166 0.085399377 -215.17116 0 860200 -215.17117 -215.17117 0.017321714 -0.43384722 0.62073836 -0.134926 -215.17117 0 860300 -215.17117 -215.17117 -0.025165068 -0.05913499 0.42815845 -0.44451867 -215.17117 0 860400 -215.17118 -215.17118 -0.0075174032 -0.19324066 -0.073462798 0.24415125 -215.17118 0 860500 -215.17118 -215.17118 0.0050765245 -0.038674673 0.047826993 0.006077254 -215.17118 0 860600 -215.17118 -215.17118 -0.0048822845 0.014291369 -0.011482699 -0.017455523 -215.17118 0 860700 -215.17118 -215.17118 -0.00039689854 -0.0011963103 0.00036681008 -0.00036119537 -215.17118 0 860800 -215.17118 -215.17118 1.2844571e-05 1.2218778e-05 1.3694056e-05 1.2620879e-05 -215.17118 0 860822 -215.17118 -215.17118 4.3611364e-07 4.7925577e-07 5.2688913e-07 3.02196e-07 -215.17118 0 Loop time of 31.5962 on 1 procs for 773 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 = -215.170844503 -215.171175783 -215.171175783 Force two-norm initial, final = 0.324446 3.37918e-09 Force max component initial, final = 0.223539 1.63949e-09 Final line search alpha, max atom move = 0.5 8.19744e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.317 | 29.317 | 29.317 | 0.0 | 92.79 Neigh | 0.52385 | 0.52385 | 0.52385 | 0.0 | 1.66 Comm | 0.50233 | 0.50233 | 0.50233 | 0.0 | 1.59 Output | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.00 Modify | 0.0021222 | 0.0021222 | 0.0021222 | 0.0 | 0.01 Other | | 1.251 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74194 ave 74194 max 74194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74194 Ave neighs/atom = 639.603 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 : 860822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860822 -215.15094 -215.15094 8.7249801 -54.965989 34.332205 46.808725 -215.15094 0 860900 -215.15115 -215.15115 0.11430092 0.089209209 -0.068799779 0.32249334 -215.15115 0 861000 -215.15115 -215.15115 0.068372185 0.0083021008 0.088920225 0.10789423 -215.15115 0 861100 -215.15115 -215.15115 0.071941327 0.090690468 0.066081283 0.059052229 -215.15115 0 861200 -215.15115 -215.15115 0.020025869 0.024223338 0.020195751 0.015658519 -215.15115 0 861300 -215.15115 -215.15115 1.2562447e-05 3.0940881e-07 -7.9000715e-05 0.00011637865 -215.15115 0 861400 -215.15115 -215.15115 2.8839654e-05 2.3487078e-06 6.2080526e-05 2.2089727e-05 -215.15115 0 861500 -215.15115 -215.15115 1.1505098e-07 2.8478238e-07 1.5918597e-06 -1.5314891e-06 -215.15115 0 861505 -215.15115 -215.15115 -1.606793e-06 1.0425914e-07 -2.2096405e-06 -2.7149978e-06 -215.15115 0 Loop time of 27.7547 on 1 procs for 683 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.150937069 -215.151147654 -215.151147654 Force two-norm initial, final = 0.250793 1.16418e-08 Force max component initial, final = 0.171067 8.44906e-09 Final line search alpha, max atom move = 1 8.44906e-09 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.817 | 25.817 | 25.817 | 0.0 | 93.02 Neigh | 0.24389 | 0.24389 | 0.24389 | 0.0 | 0.88 Comm | 0.47428 | 0.47428 | 0.47428 | 0.0 | 1.71 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.001826 | 0.001826 | 0.001826 | 0.0 | 0.01 Other | | 1.218 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 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 : 861505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861505 -215.13775 -215.13775 5.4397865 -35.886476 21.784909 30.420926 -215.13775 0 861600 -215.13784 -215.13784 -0.098240684 -0.074722887 0.33043181 -0.55043097 -215.13784 0 861700 -215.13784 -215.13784 0.10232942 0.12142402 0.27329343 -0.087729189 -215.13784 0 861800 -215.13784 -215.13784 0.27365264 0.28567533 0.4485942 0.086688369 -215.13784 0 861900 -215.13784 -215.13784 -0.041302827 -0.10326309 0.14463159 -0.16527699 -215.13784 0 862000 -215.13784 -215.13784 -0.0012135792 -0.0012556994 -0.0011118833 -0.0012731548 -215.13784 0 862019 -215.13784 -215.13784 0.001231558 0.0012194459 0.0010757662 0.001399462 -215.13784 0 Loop time of 20.9463 on 1 procs for 514 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.137749547 -215.137842199 -215.137842199 Force two-norm initial, final = 0.16273 7.9569e-06 Force max component initial, final = 0.111693 4.35547e-06 Final line search alpha, max atom move = 1 4.35547e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.41 | 19.41 | 19.41 | 0.0 | 92.67 Neigh | 0.2195 | 0.2195 | 0.2195 | 0.0 | 1.05 Comm | 0.41401 | 0.41401 | 0.41401 | 0.0 | 1.98 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.001379 | 0.001379 | 0.001379 | 0.0 | 0.01 Other | | 0.9006 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 862019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862019 -215.1324 -215.1324 2.5906724 -13.961601 8.7080566 13.025562 -215.1324 0 862100 -215.13241 -215.13241 0.40012389 -0.43735449 0.7472806 0.89044554 -215.13241 0 862200 -215.13241 -215.13241 0.041678454 0.048724777 0.25102286 -0.17471228 -215.13241 0 862300 -215.13241 -215.13241 0.009740071 -0.036198678 0.08991838 -0.024499489 -215.13241 0 862400 -215.13241 -215.13241 0.040437338 0.023105759 0.032611858 0.065594397 -215.13241 0 862449 -215.13241 -215.13241 -0.0020016276 -0.00083386755 -0.0030685325 -0.0021024827 -215.13241 0 Loop time of 17.4809 on 1 procs for 430 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.132395162 -215.13241323 -215.13241323 Force two-norm initial, final = 0.0659747 1.37008e-05 Force max component initial, final = 0.0434556 9.55069e-06 Final line search alpha, max atom move = 1 9.55069e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.256 | 16.256 | 16.256 | 0.0 | 92.99 Neigh | 0.19107 | 0.19107 | 0.19107 | 0.0 | 1.09 Comm | 0.19654 | 0.19654 | 0.19654 | 0.0 | 1.12 Output | 0.020611 | 0.020611 | 0.020611 | 0.0 | 0.12 Modify | 0.0012109 | 0.0012109 | 0.0012109 | 0.0 | 0.01 Other | | 0.8154 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 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 : 862449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862449 -215.13529 -215.13529 -1.698172 7.0066863 -4.7700422 -7.3311601 -215.13529 0 862500 -215.13529 -215.13529 0.91867604 1.2715888 1.0306708 0.45376854 -215.13529 0 862600 -215.13529 -215.13529 -0.013310963 -0.019674725 -0.059706937 0.039448773 -215.13529 0 862700 -215.13529 -215.13529 0.0049350457 0.005381208 0.016503365 -0.0070794357 -215.13529 0 862800 -215.13529 -215.13529 -0.010942724 -0.0032842559 -0.018208433 -0.011335481 -215.13529 0 862900 -215.13529 -215.13529 0.00042976668 0.0013637268 -0.00087534565 0.00080091893 -215.13529 0 863000 -215.13529 -215.13529 3.6856104e-06 -3.1310737e-06 4.9168281e-06 9.2710767e-06 -215.13529 0 863100 -215.13529 -215.13529 -8.2999939e-09 -9.7888726e-09 -1.0253115e-08 -4.8579943e-09 -215.13529 0 863200 -215.13529 -215.13529 -1.8074998e-09 -4.7824503e-10 -2.5167951e-09 -2.4274592e-09 -215.13529 0 863212 -215.13529 -215.13529 -9.2810961e-10 -2.9360535e-09 -3.5049572e-09 3.6566819e-09 -215.13529 0 Loop time of 30.6914 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.135287335 -215.135294373 -215.135294373 Force two-norm initial, final = 0.0353549 1.87055e-11 Force max component initial, final = 0.0228187 1.13818e-11 Final line search alpha, max atom move = 1 1.13818e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.922 | 28.922 | 28.922 | 0.0 | 94.23 Neigh | 0.048727 | 0.048727 | 0.048727 | 0.0 | 0.16 Comm | 0.45908 | 0.45908 | 0.45908 | 0.0 | 1.50 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.00 Modify | 0.0020278 | 0.0020278 | 0.0020278 | 0.0 | 0.01 Other | | 1.259 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74162 ave 74162 max 74162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74162 Ave neighs/atom = 639.328 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 : 863212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863212 -215.1462 -215.1462 -5.0144292 28.376618 -17.80273 -25.617175 -215.1462 0 863300 -215.14626 -215.14626 -0.087316907 -0.21085375 -0.081442175 0.030345204 -215.14626 0 863400 -215.14626 -215.14626 -0.015640588 -0.008164454 -0.043249038 0.0044917265 -215.14626 0 863500 -215.14626 -215.14626 -0.0011595581 0.0018562048 -0.0089616682 0.0036267891 -215.14626 0 863600 -215.14626 -215.14626 -0.0044665439 -0.002901947 -0.0054366487 -0.0050610361 -215.14626 0 863700 -215.14626 -215.14626 -1.3749189e-05 6.7787902e-05 -4.1413294e-05 -6.7622175e-05 -215.14626 0 863800 -215.14626 -215.14626 -3.3969328e-08 5.8704236e-08 -2.2123501e-07 6.0622793e-08 -215.14626 0 863900 -215.14626 -215.14626 1.5261139e-09 8.502129e-10 3.9860486e-11 3.6882682e-09 -215.14626 0 864000 -215.14626 -215.14626 5.5333846e-10 7.7554579e-10 1.4122488e-10 7.4324469e-10 -215.14626 0 864095 -215.14626 -215.14626 -2.288459e-10 -3.9018439e-10 -5.2939602e-10 2.3304273e-10 -215.14626 0 Loop time of 35.8417 on 1 procs for 883 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.146197236 -215.146259841 -215.146259841 Force two-norm initial, final = 0.132384 2.51423e-12 Force max component initial, final = 0.0883231 1.64782e-12 Final line search alpha, max atom move = 1 1.64782e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.696 | 33.696 | 33.696 | 0.0 | 94.01 Neigh | 0.23181 | 0.23181 | 0.23181 | 0.0 | 0.65 Comm | 0.42541 | 0.42541 | 0.42541 | 0.0 | 1.19 Output | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.00 Modify | 0.0024397 | 0.0024397 | 0.0024397 | 0.0 | 0.01 Other | | 1.486 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864095 -215.16419 -215.16419 -8.2002366 48.028083 -30.4247 -42.204094 -215.16419 0 864100 -215.1643 -215.1643 -17.713032 -10.938255 -35.144403 -7.0564374 -215.1643 0 864200 -215.16436 -215.16436 -0.48871476 -0.61106949 0.3349175 -1.1899923 -215.16436 0 864300 -215.16436 -215.16436 0.048363359 0.096855448 0.074987356 -0.026752725 -215.16436 0 864400 -215.16436 -215.16436 -0.00062262137 0.0069236008 -0.00060119915 -0.0081902658 -215.16436 0 864500 -215.16436 -215.16436 0.0046681677 0.0045857755 0.0053704285 0.0040482993 -215.16436 0 864600 -215.16436 -215.16436 9.1176754e-07 -3.1408075e-06 6.1739152e-06 -2.9780508e-07 -215.16436 0 864700 -215.16436 -215.16436 -4.1983524e-08 -3.7723209e-08 -3.0651601e-08 -5.7575762e-08 -215.16436 0 864800 -215.16436 -215.16436 2.3264421e-09 2.758496e-09 2.3644706e-09 1.8563597e-09 -215.16436 0 864900 -215.16436 -215.16436 2.2008718e-09 3.6079645e-09 8.3703423e-10 2.1576167e-09 -215.16436 0 865000 -215.16436 -215.16436 -7.2309857e-10 -1.5183355e-09 1.1759821e-09 -1.8269423e-09 -215.16436 0 865011 -215.16436 -215.16436 8.4126768e-10 4.1053931e-09 -9.4963056e-10 -6.319595e-10 -215.16436 0 Loop time of 37.3261 on 1 procs for 916 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.164193693 -215.164362538 -215.164362538 Force two-norm initial, final = 0.22215 1.34673e-11 Force max component initial, final = 0.149484 1.27747e-11 Final line search alpha, max atom move = 1 1.27747e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.88 | 34.88 | 34.88 | 0.0 | 93.45 Neigh | 0.50342 | 0.50342 | 0.50342 | 0.0 | 1.35 Comm | 0.47287 | 0.47287 | 0.47287 | 0.0 | 1.27 Output | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.00 Modify | 0.0025573 | 0.0025573 | 0.0025573 | 0.0 | 0.01 Other | | 1.466 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865011 -215.18768 -215.18768 -10.045727 65.465308 -42.338254 -53.264235 -215.18768 0 865100 -215.18796 -215.18796 0.59282835 0.40840737 0.48400306 0.88607462 -215.18796 0 865200 -215.18797 -215.18797 0.13854873 -0.031826354 0.14173719 0.30573535 -215.18797 0 865300 -215.18797 -215.18797 -0.010626584 0.036039941 -0.051599938 -0.016319756 -215.18797 0 865400 -215.18797 -215.18797 -0.011863518 -0.012724511 -0.013425766 -0.0094402768 -215.18797 0 865486 -215.18797 -215.18797 6.1259824e-07 6.2444947e-06 2.7997297e-06 -7.2064297e-06 -215.18797 0 Loop time of 19.8108 on 1 procs for 475 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 = -215.187678117 -215.187965201 -215.187965201 Force two-norm initial, final = 0.296087 9.39227e-08 Force max component initial, final = 0.203745 2.24303e-08 Final line search alpha, max atom move = 0.5 1.12151e-08 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.157 | 18.157 | 18.157 | 0.0 | 91.65 Neigh | 0.63773 | 0.63773 | 0.63773 | 0.0 | 3.22 Comm | 0.32075 | 0.32075 | 0.32075 | 0.0 | 1.62 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0013199 | 0.0013199 | 0.0013199 | 0.0 | 0.01 Other | | 0.6934 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74126 ave 74126 max 74126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74126 Ave neighs/atom = 639.017 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 : 865486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865486 -215.2143 -215.2143 -11.40518 79.382052 -53.195862 -60.401729 -215.2143 0 865500 -215.21462 -215.21462 1.6195248 -10.21186 -10.254275 25.32471 -215.21462 0 865600 -215.21468 -215.21468 -0.13826116 -0.58290534 0.065421351 0.10270051 -215.21468 0 865700 -215.21468 -215.21468 -0.043646088 -0.063240998 -0.12187296 0.054175696 -215.21468 0 865800 -215.21468 -215.21468 -0.069788939 -0.14821066 0.08304464 -0.14420079 -215.21468 0 865900 -215.21468 -215.21468 -0.053160274 -0.13006441 -0.016237135 -0.013179282 -215.21468 0 865988 -215.21468 -215.21468 -0.0051991201 -0.0031601056 -0.010059501 -0.0023777531 -215.21468 0 Loop time of 20.7009 on 1 procs for 502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.214297599 -215.214677739 -215.214677739 Force two-norm initial, final = 0.354177 3.42877e-05 Force max component initial, final = 0.247042 3.13106e-05 Final line search alpha, max atom move = 1 3.13106e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.128 | 19.128 | 19.128 | 0.0 | 92.40 Neigh | 0.43409 | 0.43409 | 0.43409 | 0.0 | 2.10 Comm | 0.32991 | 0.32991 | 0.32991 | 0.0 | 1.59 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.00 Modify | 0.0013974 | 0.0013974 | 0.0013974 | 0.0 | 0.01 Other | | 0.8069 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74178 ave 74178 max 74178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74178 Ave neighs/atom = 639.466 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 : 865988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865988 -215.24099 -215.24099 -11.244269 88.895001 -62.335222 -60.292585 -215.24099 0 866000 -215.24131 -215.24131 0.64817104 -0.32981394 1.4903726 0.78395443 -215.24131 0 866100 -215.24138 -215.24138 -0.18111878 0.7650667 -2.0262237 0.71780064 -215.24138 0 866200 -215.24139 -215.24139 -0.25325355 0.19650263 -0.026834997 -0.92942827 -215.24139 0 866300 -215.24139 -215.24139 0.0025016583 0.60892895 -0.6288969 0.027472925 -215.24139 0 866400 -215.24139 -215.24139 -0.01425887 -0.24704424 0.082172974 0.12209465 -215.24139 0 866500 -215.24139 -215.24139 0.034345897 0.038568006 0.04279309 0.021676596 -215.24139 0 866600 -215.24139 -215.24139 -0.02372704 -0.012074477 -0.025257611 -0.033849031 -215.24139 0 866700 -215.24139 -215.24139 -0.00089485246 0.019996662 0.024753982 -0.047435202 -215.24139 0 866733 -215.24139 -215.24139 -0.00058871642 0.00010935925 -0.0013911123 -0.00048439621 -215.24139 0 Loop time of 30.5093 on 1 procs for 745 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.240985638 -215.241388506 -215.241388506 Force two-norm initial, final = 0.388614 5.20493e-06 Force max component initial, final = 0.276627 4.3298e-06 Final line search alpha, max atom move = 1 4.3298e-06 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.377 | 28.377 | 28.377 | 0.0 | 93.01 Neigh | 0.38481 | 0.38481 | 0.38481 | 0.0 | 1.26 Comm | 0.35935 | 0.35935 | 0.35935 | 0.0 | 1.18 Output | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.00 Modify | 0.022507 | 0.022507 | 0.022507 | 0.0 | 0.07 Other | | 1.365 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74158 ave 74158 max 74158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74158 Ave neighs/atom = 639.293 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866733 -215.26407 -215.26407 -9.3116586 93.23216 -69.860296 -51.30684 -215.26407 0 866800 -215.26439 -215.26439 0.68186459 -0.81625271 1.4469202 1.4149263 -215.26439 0 866900 -215.26441 -215.26441 -0.48502717 -0.31786752 -0.56057545 -0.57663854 -215.26441 0 867000 -215.26441 -215.26441 0.0054377193 0.023151325 -0.00097169108 -0.005866476 -215.26441 0 867100 -215.26441 -215.26441 0.0099320279 0.00013588309 -0.0094043177 0.039064518 -215.26441 0 867200 -215.26441 -215.26441 8.7818653e-05 0.00012823668 7.2132938e-05 6.3086342e-05 -215.26441 0 867280 -215.26441 -215.26441 2.2605056e-05 5.6210262e-05 -2.2667882e-05 3.4272788e-05 -215.26441 0 Loop time of 22.8337 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.264073823 -215.264409676 -215.264409676 Force two-norm initial, final = 0.397678 2.17276e-07 Force max component initial, final = 0.290103 1.74823e-07 Final line search alpha, max atom move = 1 1.74823e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.623 | 20.623 | 20.623 | 0.0 | 90.32 Neigh | 0.73197 | 0.73197 | 0.73197 | 0.0 | 3.21 Comm | 0.47348 | 0.47348 | 0.47348 | 0.0 | 2.07 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0014968 | 0.0014968 | 0.0014968 | 0.0 | 0.01 Other | | 1.004 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74338 ave 74338 max 74338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74338 Ave neighs/atom = 640.845 Neighbor list builds = 69 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 : 867280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867280 -215.27947 -215.27947 -6.5826373 90.112757 -75.292587 -34.568082 -215.27947 0 867300 -215.27966 -215.27966 3.3179974 1.819692 -1.8910505 10.025351 -215.27966 0 867400 -215.27968 -215.27968 0.27799322 0.63456354 -0.086527091 0.2859432 -215.27968 0 867500 -215.27968 -215.27968 0.27632114 1.0607377 -0.1551779 -0.076596326 -215.27968 0 867600 -215.27968 -215.27968 0.045534205 0.31585373 -0.18049938 0.0012482577 -215.27968 0 867700 -215.27968 -215.27968 0.041522969 0.097015703 0.071546339 -0.043993135 -215.27968 0 867800 -215.27968 -215.27968 0.00055546706 -0.00091804492 -0.0018690216 0.0044534677 -215.27968 0 867900 -215.27968 -215.27968 9.8843468e-05 1.4109743e-05 -0.00013539402 0.00041781469 -215.27968 0 868000 -215.27968 -215.27968 7.5618776e-05 0.00013269747 1.9768626e-05 7.4390228e-05 -215.27968 0 868100 -215.27968 -215.27968 8.1688669e-09 7.0277875e-09 6.9866771e-09 1.0492136e-08 -215.27968 0 868140 -215.27968 -215.27968 1.2179951e-09 1.9440644e-09 -1.4608431e-10 1.8560051e-09 -215.27968 0 Loop time of 34.8836 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.279474205 -215.27968375 -215.27968375 Force two-norm initial, final = 0.38162 1.62191e-11 Force max component initial, final = 0.280381 6.04614e-12 Final line search alpha, max atom move = 1 6.04614e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.597 | 32.597 | 32.597 | 0.0 | 93.45 Neigh | 0.25535 | 0.25535 | 0.25535 | 0.0 | 0.73 Comm | 0.58624 | 0.58624 | 0.58624 | 0.0 | 1.68 Output | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.00 Modify | 0.0023341 | 0.0023341 | 0.0023341 | 0.0 | 0.01 Other | | 1.442 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 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 : 868140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868140 -215.28317 -215.28317 -1.2642083 81.821629 -77.606403 -8.0078511 -215.28317 0 868200 -215.28327 -215.28327 -0.26819702 -0.27402741 -0.40216963 -0.12839403 -215.28327 0 868300 -215.28328 -215.28328 -0.05723255 -0.065536461 -0.062984356 -0.043176832 -215.28328 0 868400 -215.28328 -215.28328 -0.040053452 -0.049257994 0.11413912 -0.18504148 -215.28328 0 868500 -215.28328 -215.28328 0.13227848 0.23052789 0.050336679 0.11597089 -215.28328 0 868600 -215.28328 -215.28328 -4.3662929e-05 0.00043804625 0.0022475539 -0.002816589 -215.28328 0 868700 -215.28328 -215.28328 -2.0129342e-05 -2.3765878e-05 -1.3290466e-05 -2.3331684e-05 -215.28328 0 868800 -215.28328 -215.28328 -2.2030799e-07 -5.240402e-07 -3.1372228e-07 1.7683849e-07 -215.28328 0 868900 -215.28328 -215.28328 -2.085497e-08 -2.2862909e-08 -1.4449736e-08 -2.5252266e-08 -215.28328 0 869000 -215.28328 -215.28328 -1.220462e-08 -1.4882594e-08 -8.3381487e-09 -1.3393118e-08 -215.28328 0 869007 -215.28328 -215.28328 -1.2380088e-09 -3.0355252e-09 -1.3734007e-09 6.9489954e-10 -215.28328 0 Loop time of 34.7596 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.283172591 -215.283275369 -215.283275369 Force two-norm initial, final = 0.351846 1.39234e-11 Force max component initial, final = 0.254573 9.4409e-12 Final line search alpha, max atom move = 1 9.4409e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.597 | 32.597 | 32.597 | 0.0 | 93.78 Neigh | 0.089135 | 0.089135 | 0.089135 | 0.0 | 0.26 Comm | 0.65723 | 0.65723 | 0.65723 | 0.0 | 1.89 Output | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.00 Modify | 0.0023403 | 0.0023403 | 0.0023403 | 0.0 | 0.01 Other | | 1.413 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 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 : 869007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869007 -215.27181 -215.27181 4.7067082 65.955651 -77.290513 25.454986 -215.27181 0 869100 -215.27195 -215.27195 -0.38324947 0.035931121 -0.59153049 -0.59414906 -215.27195 0 869200 -215.27195 -215.27195 0.10826778 0.15800269 0.049309615 0.11749102 -215.27195 0 869300 -215.27195 -215.27195 0.06237475 0.052276591 0.028513399 0.10633426 -215.27195 0 869400 -215.27195 -215.27195 0.041774532 0.028809291 0.069896765 0.026617539 -215.27195 0 869500 -215.27195 -215.27195 -1.4006071e-05 -2.0863091e-06 -0.00039133016 0.00035139825 -215.27195 0 869600 -215.27195 -215.27195 0.0011036713 0.00030344964 0.0022659418 0.00074162241 -215.27195 0 869700 -215.27195 -215.27195 -8.3360776e-05 -0.000139561 -9.3137918e-05 -1.7383415e-05 -215.27195 0 869800 -215.27195 -215.27195 -2.277721e-08 -9.1987607e-10 -1.7244319e-08 -5.0167434e-08 -215.27195 0 869900 -215.27195 -215.27195 -2.1262081e-09 -1.8115988e-09 -2.3897043e-09 -2.1773213e-09 -215.27195 0 869982 -215.27195 -215.27195 -6.227928e-09 -5.1012241e-09 -1.8415814e-08 4.8332543e-09 -215.27195 0 Loop time of 39.5695 on 1 procs for 975 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.271814767 -215.271954441 -215.271954441 Force two-norm initial, final = 0.326455 6.16178e-11 Force max component initial, final = 0.240473 5.73181e-11 Final line search alpha, max atom move = 1 5.73181e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.212 | 37.212 | 37.212 | 0.0 | 94.04 Neigh | 0.23133 | 0.23133 | 0.23133 | 0.0 | 0.58 Comm | 0.65265 | 0.65265 | 0.65265 | 0.0 | 1.65 Output | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.00 Modify | 0.0026441 | 0.0026441 | 0.0026441 | 0.0 | 0.01 Other | | 1.471 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869982 -215.24342 -215.24342 11.950048 45.04204 -73.836336 64.644438 -215.24342 0 870000 -215.24377 -215.24377 -1.7480179 -2.0942271 -5.7096634 2.5598369 -215.24377 0 870100 -215.24384 -215.24384 0.53548084 1.1975321 0.042210139 0.36670029 -215.24384 0 870200 -215.24385 -215.24385 -0.5708662 -0.79527852 -0.58102722 -0.33629285 -215.24385 0 870300 -215.24385 -215.24385 0.18730059 0.56603586 0.14249344 -0.14662753 -215.24385 0 870400 -215.24385 -215.24385 0.0039538326 -0.039144769 0.015861799 0.035144468 -215.24385 0 870500 -215.24385 -215.24385 -0.003257966 0.0009544161 -0.0030360465 -0.0076922675 -215.24385 0 870600 -215.24385 -215.24385 -0.0024886602 0.0019571101 -0.00095484396 -0.0084682466 -215.24385 0 870700 -215.24385 -215.24385 -0.00027633638 -3.535995e-05 -0.00093948915 0.00014583998 -215.24385 0 870800 -215.24385 -215.24385 7.027646e-08 6.4637597e-08 6.3045602e-08 8.3146181e-08 -215.24385 0 870841 -215.24385 -215.24385 -1.3952876e-08 1.7636461e-08 1.1055273e-08 -7.0550362e-08 -215.24385 0 Loop time of 35.4229 on 1 procs for 859 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.24341858 -215.243849556 -215.243849556 Force two-norm initial, final = 0.338963 2.43047e-10 Force max component initial, final = 0.229733 2.19484e-10 Final line search alpha, max atom move = 1 2.19484e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.787 | 32.787 | 32.787 | 0.0 | 92.56 Neigh | 0.67411 | 0.67411 | 0.67411 | 0.0 | 1.90 Comm | 0.64393 | 0.64393 | 0.64393 | 0.0 | 1.82 Output | 0.020923 | 0.020923 | 0.020923 | 0.0 | 0.06 Modify | 0.0023754 | 0.0023754 | 0.0023754 | 0.0 | 0.01 Other | | 1.295 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 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 : 870841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870841 -215.19787 -215.19787 19.52933 20.838363 -67.66603 105.41566 -215.19787 0 870900 -215.19884 -215.19884 -0.25157749 -2.3599477 0.19252186 1.4126933 -215.19884 0 871000 -215.19887 -215.19887 0.1418713 -0.75524053 1.4484797 -0.26762526 -215.19887 0 871100 -215.19887 -215.19887 0.33690537 0.20898787 0.14682847 0.65489976 -215.19887 0 871200 -215.19887 -215.19887 -0.0012661552 -0.00046473028 -0.0022701877 -0.0010635476 -215.19887 0 871300 -215.19887 -215.19887 0.00014530792 0.00018795652 0.00012330257 0.00012466467 -215.19887 0 871400 -215.19887 -215.19887 1.4728902e-09 5.3506407e-08 -1.5861352e-08 -3.3226384e-08 -215.19887 0 871500 -215.19887 -215.19887 -3.5141153e-09 -2.050141e-08 6.8525751e-08 -5.8566686e-08 -215.19887 0 871600 -215.19887 -215.19887 1.6822335e-09 -3.4589269e-10 -5.2971062e-10 5.9223038e-09 -215.19887 0 871680 -215.19887 -215.19887 6.9992781e-10 6.4824678e-10 1.3493369e-10 1.316603e-09 -215.19887 0 Loop time of 34.47 on 1 procs for 839 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.197869029 -215.19887172 -215.19887172 Force two-norm initial, final = 0.401662 6.54701e-12 Force max component initial, final = 0.328012 4.096e-12 Final line search alpha, max atom move = 1 4.096e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.924 | 31.924 | 31.924 | 0.0 | 92.61 Neigh | 0.69322 | 0.69322 | 0.69322 | 0.0 | 2.01 Comm | 0.55636 | 0.55636 | 0.55636 | 0.0 | 1.61 Output | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.00 Modify | 0.0023139 | 0.0023139 | 0.0023139 | 0.0 | 0.01 Other | | 1.294 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 57 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871680 -215.13702 -215.13702 26.372159 -3.9975058 -60.046537 143.16052 -215.13702 0 871700 -215.13858 -215.13858 -10.933913 -18.447495 -27.809186 13.454942 -215.13858 0 871800 -215.13875 -215.13875 1.6546367 -0.20160648 2.05308 3.1124366 -215.13875 0 871900 -215.13876 -215.13876 -0.48517702 -0.36791198 -1.2935638 0.20594469 -215.13876 0 872000 -215.13877 -215.13877 -0.23816722 -1.1633646 -0.28682752 0.73569047 -215.13877 0 872100 -215.13877 -215.13877 0.27848985 -0.22232571 1.0595571 -0.0017617929 -215.13877 0 872200 -215.13877 -215.13877 0.0020188166 -0.027566268 0.01513896 0.018483758 -215.13877 0 872300 -215.13877 -215.13877 3.2586796e-06 -1.2037812e-06 5.117683e-06 5.8621371e-06 -215.13877 0 872400 -215.13877 -215.13877 1.8769862e-07 9.8094433e-07 -5.8860759e-07 1.7075911e-07 -215.13877 0 872500 -215.13877 -215.13877 1.661215e-08 -3.4050588e-08 -9.4411098e-08 1.7829814e-07 -215.13877 0 872600 -215.13877 -215.13877 -2.6927266e-10 5.5249276e-10 -1.5032751e-09 1.4296437e-10 -215.13877 0 872604 -215.13877 -215.13877 -4.2798699e-10 -4.5577745e-10 2.4380672e-10 -1.0719902e-09 -215.13877 0 Loop time of 37.9042 on 1 procs for 924 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 = -215.137016108 -215.138772901 -215.138772901 Force two-norm initial, final = 0.492959 5.66883e-12 Force max component initial, final = 0.445512 3.33523e-12 Final line search alpha, max atom move = 1 3.33523e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.946 | 34.946 | 34.946 | 0.0 | 92.20 Neigh | 0.91492 | 0.91492 | 0.91492 | 0.0 | 2.41 Comm | 0.56877 | 0.56877 | 0.56877 | 0.0 | 1.50 Output | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.00 Modify | 0.022949 | 0.022949 | 0.022949 | 0.0 | 0.06 Other | | 1.451 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 79 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 : 872604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872604 -215.06426 -215.06426 32.275099 -27.531089 -51.473508 175.82989 -215.06426 0 872700 -215.06673 -215.06673 0.70356222 1.2213471 -1.0305897 1.9199293 -215.06673 0 872800 -215.06678 -215.06678 -0.069212696 1.3766029 0.30733112 -1.8915721 -215.06678 0 872900 -215.06678 -215.06678 -0.036219822 -0.039662997 -0.05031375 -0.018682719 -215.06678 0 873000 -215.06678 -215.06678 0.092672177 0.19549915 0.086992444 -0.004475066 -215.06678 0 873100 -215.06678 -215.06678 0.0014421593 -0.0018568316 0.0012656473 0.0049176622 -215.06678 0 873159 -215.06678 -215.06678 -8.8933986e-06 -2.5790274e-05 -3.2265646e-05 3.1375724e-05 -215.06678 0 Loop time of 24.0315 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.064257906 -215.066779206 -215.066779206 Force two-norm initial, final = 0.588521 4.28079e-07 Force max component initial, final = 0.547269 1.29915e-07 Final line search alpha, max atom move = 1 1.29915e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.088 | 21.088 | 21.088 | 0.0 | 87.75 Neigh | 1.5933 | 1.5933 | 1.5933 | 0.0 | 6.63 Comm | 0.46753 | 0.46753 | 0.46753 | 0.0 | 1.95 Output | 0.016643 | 0.016643 | 0.016643 | 0.0 | 0.07 Modify | 0.001493 | 0.001493 | 0.001493 | 0.0 | 0.01 Other | | 0.8641 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 142 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873159 -214.98387 -214.98387 36.02305 -47.412096 -42.648272 198.12952 -214.98387 0 873200 -214.98676 -214.98676 -3.5252051 -21.009787 -5.7420385 16.17621 -214.98676 0 873300 -214.98693 -214.98693 1.6585698 4.43738 2.4816266 -1.9432973 -214.98693 0 873400 -214.98696 -214.98696 0.11218032 0.86286189 -0.43086952 -0.095451411 -214.98696 0 873500 -214.98696 -214.98696 -0.018836376 -0.038355321 -0.030993427 0.012839621 -214.98696 0 873600 -214.98696 -214.98696 -0.023724115 -0.024782439 -0.025476594 -0.020913311 -214.98696 0 873640 -214.98696 -214.98696 1.8069746e-05 -0.00014328489 7.6727152e-05 0.00012076698 -214.98696 0 Loop time of 21.0375 on 1 procs for 481 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.983867003 -214.986963764 -214.986963764 Force two-norm initial, final = 0.661199 8.84919e-07 Force max component initial, final = 0.616805 4.46272e-07 Final line search alpha, max atom move = 1 4.46272e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.332 | 18.332 | 18.332 | 0.0 | 87.14 Neigh | 1.5804 | 1.5804 | 1.5804 | 0.0 | 7.51 Comm | 0.33639 | 0.33639 | 0.33639 | 0.0 | 1.60 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0013554 | 0.0013554 | 0.0013554 | 0.0 | 0.01 Other | | 0.7872 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873640 -214.90023 -214.90023 38.245421 -61.763523 -34.526675 211.02646 -214.90023 0 873700 -214.90346 -214.90346 -5.638046 -2.4541501 -8.2341188 -6.2258691 -214.90346 0 873800 -214.90359 -214.90359 0.17402801 0.12358197 1.0266361 -0.62813404 -214.90359 0 873900 -214.90362 -214.90362 -0.085710782 0.031219849 0.012583166 -0.30093536 -214.90362 0 874000 -214.90362 -214.90362 -0.084572461 0.40006715 -0.34642224 -0.30736229 -214.90362 0 874100 -214.90362 -214.90362 -0.015499679 0.018231371 0.039662673 -0.10439308 -214.90362 0 874200 -214.90362 -214.90362 -0.00047087186 -0.0010262917 -0.00059074828 0.00020442445 -214.90362 0 874300 -214.90362 -214.90362 -0.00048160429 -0.00031795248 -0.00031955006 -0.00080731034 -214.90362 0 874400 -214.90362 -214.90362 7.8208099e-08 1.9713844e-05 -1.2682927e-05 -6.7962928e-06 -214.90362 0 874413 -214.90362 -214.90362 -3.5424369e-09 -1.1461381e-08 -4.2632609e-09 5.0973316e-09 -214.90362 0 Loop time of 33.3397 on 1 procs for 773 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 = -214.900234659 -214.903618627 -214.903618627 Force two-norm initial, final = 0.706769 1.59484e-09 Force max component initial, final = 0.657115 2.97945e-10 Final line search alpha, max atom move = 0.5 1.48973e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.214 | 29.214 | 29.214 | 0.0 | 87.62 Neigh | 2.1977 | 2.1977 | 2.1977 | 0.0 | 6.59 Comm | 0.62791 | 0.62791 | 0.62791 | 0.0 | 1.88 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.00 Modify | 0.022588 | 0.022588 | 0.022588 | 0.0 | 0.07 Other | | 1.277 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75042 ave 75042 max 75042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75042 Ave neighs/atom = 646.914 Neighbor list builds = 186 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874413 -214.81742 -214.81742 37.899924 -71.364025 -27.492784 212.55658 -214.81742 0 874500 -214.8207 -214.8207 3.7386796 5.1590218 16.268109 -10.211092 -214.8207 0 874600 -214.82075 -214.82075 0.55082184 0.011196398 -0.27730478 1.9185739 -214.82075 0 874700 -214.82075 -214.82075 0.017481515 0.013889231 -0.047839898 0.086395212 -214.82075 0 874800 -214.82075 -214.82075 0.010241667 0.024521735 -0.00016491524 0.0063681801 -214.82075 0 874900 -214.82075 -214.82075 9.0043884e-05 0.0001342781 0.00019057468 -5.4721127e-05 -214.82075 0 875000 -214.82075 -214.82075 2.7363405e-05 0.00018687937 5.004905e-05 -0.00015483821 -214.82075 0 875100 -214.82075 -214.82075 2.9914863e-05 -5.2485946e-06 5.6593079e-05 3.8400105e-05 -214.82075 0 875200 -214.82075 -214.82075 2.8625338e-08 2.0591685e-07 -1.6259871e-07 4.2557875e-08 -214.82075 0 875253 -214.82075 -214.82075 3.9391876e-08 4.3168746e-08 2.7222866e-08 4.7784015e-08 -214.82075 0 Loop time of 34.6037 on 1 procs for 840 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.817417422 -214.820753855 -214.820753855 Force two-norm initial, final = 0.717084 2.29081e-10 Force max component initial, final = 0.662055 1.48798e-10 Final line search alpha, max atom move = 1 1.48798e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.753 | 31.753 | 31.753 | 0.0 | 91.76 Neigh | 0.78196 | 0.78196 | 0.78196 | 0.0 | 2.26 Comm | 0.54189 | 0.54189 | 0.54189 | 0.0 | 1.57 Output | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.00 Modify | 0.002346 | 0.002346 | 0.002346 | 0.0 | 0.01 Other | | 1.524 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75014 ave 75014 max 75014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75014 Ave neighs/atom = 646.672 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 : 875253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875253 -214.81059 -214.81059 5.0259324 -0.27113684 -10.481986 25.83092 -214.81059 0 875300 -214.81063 -214.81063 1.0247257 1.9491963 1.1158837 0.0090971641 -214.81063 0 875400 -214.81064 -214.81064 0.0032038969 0.012247144 -0.027309861 0.024674408 -214.81064 0 875500 -214.81064 -214.81064 0.0065856753 0.021053416 0.0048926655 -0.0061890554 -214.81064 0 Loop time of 10.0421 on 1 procs for 247 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.810587095 -214.810636439 -214.810636439 Force two-norm initial, final = 0.0884069 7.04587e-05 Force max component initial, final = 0.0804782 6.55957e-05 Final line search alpha, max atom move = 1 6.55957e-05 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4425 | 9.4425 | 9.4425 | 0.0 | 94.03 Neigh | 0.1175 | 0.1175 | 0.1175 | 0.0 | 1.17 Comm | 0.11401 | 0.11401 | 0.11401 | 0.0 | 1.14 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.01 Other | | 0.3673 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75006 ave 75006 max 75006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75006 Ave neighs/atom = 646.603 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 : 875500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875500 -214.7276 -214.7276 36.719637 -74.357229 -23.239725 207.75587 -214.7276 0 875600 -214.73065 -214.73065 1.1587265 -0.028681695 0.8499134 2.6549478 -214.73065 0 875700 -214.73069 -214.73069 -0.21217547 -1.3542468 -1.2362264 1.9539468 -214.73069 0 875800 -214.7307 -214.7307 0.3950696 0.634192 0.14937941 0.40163738 -214.7307 0 875900 -214.7307 -214.7307 -0.34926121 -1.1663363 0.6089145 -0.49036183 -214.7307 0 876000 -214.7307 -214.7307 -0.017591915 -0.021149692 -0.011038496 -0.020587557 -214.7307 0 876100 -214.7307 -214.7307 -0.0001472816 -0.00010657213 -0.00021176302 -0.00012350964 -214.7307 0 876200 -214.7307 -214.7307 -6.0083681e-06 -1.5429005e-05 -2.3903054e-05 2.1306955e-05 -214.7307 0 876300 -214.7307 -214.7307 -3.791734e-09 2.3418604e-08 3.7291737e-08 -7.2085543e-08 -214.7307 0 876320 -214.7307 -214.7307 4.661168e-09 -1.4330997e-08 2.5801489e-08 2.5130122e-09 -214.7307 0 Loop time of 34.6228 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.72760309 -214.730702642 -214.730702642 Force two-norm initial, final = 0.704206 1.03262e-10 Force max component initial, final = 0.647303 8.04075e-11 Final line search alpha, max atom move = 1 8.04075e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.007 | 31.007 | 31.007 | 0.0 | 89.56 Neigh | 1.546 | 1.546 | 1.546 | 0.0 | 4.47 Comm | 0.61389 | 0.61389 | 0.61389 | 0.0 | 1.77 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.00 Modify | 0.0022564 | 0.0022564 | 0.0022564 | 0.0 | 0.01 Other | | 1.453 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74982 ave 74982 max 74982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74982 Ave neighs/atom = 646.397 Neighbor list builds = 134 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876320 -214.65522 -214.65522 33.691405 -72.871953 -17.830108 191.77628 -214.65522 0 876400 -214.65771 -214.65771 3.328963 -9.0639175 13.128915 5.9218918 -214.65771 0 876500 -214.65779 -214.65779 0.23747479 0.20811125 -0.08282566 0.58713878 -214.65779 0 876600 -214.6578 -214.6578 -0.089603858 -0.079515529 -0.10861871 -0.080677334 -214.6578 0 876700 -214.6578 -214.6578 -0.0062123624 -0.0084945628 -0.0036748263 -0.0064676981 -214.6578 0 876800 -214.6578 -214.6578 -0.00012065996 0.00018768049 -0.00031309753 -0.00023656285 -214.6578 0 876900 -214.6578 -214.6578 -2.690767e-06 -6.2681384e-05 1.9486893e-05 3.512219e-05 -214.6578 0 877000 -214.6578 -214.6578 -1.718496e-06 -3.3165023e-06 -7.4973672e-07 -1.089249e-06 -214.6578 0 877100 -214.6578 -214.6578 -1.8054041e-09 -7.6322086e-09 4.5040206e-09 -2.2880243e-09 -214.6578 0 877125 -214.6578 -214.6578 -1.885576e-09 -1.8890454e-09 -1.6271427e-09 -2.1405398e-09 -214.6578 0 Loop time of 33.585 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.655222136 -214.657796841 -214.657796841 Force two-norm initial, final = 0.65338 1.08982e-11 Force max component initial, final = 0.59768 6.66989e-12 Final line search alpha, max atom move = 1 6.66989e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.134 | 30.134 | 30.134 | 0.0 | 89.72 Neigh | 1.3262 | 1.3262 | 1.3262 | 0.0 | 3.95 Comm | 0.58341 | 0.58341 | 0.58341 | 0.0 | 1.74 Output | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.00 Modify | 0.022666 | 0.022666 | 0.022666 | 0.0 | 0.07 Other | | 1.518 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877125 -214.59208 -214.59208 29.743128 -66.773821 -13.336662 169.33987 -214.59208 0 877200 -214.59401 -214.59401 2.1054134 4.8916099 4.425135 -3.0005047 -214.59401 0 877300 -214.59405 -214.59405 -0.25170214 -0.089865347 -0.097617624 -0.56762346 -214.59405 0 877400 -214.59405 -214.59405 0.15579859 0.32234063 0.051920768 0.093134366 -214.59405 0 877500 -214.59405 -214.59405 -0.017185711 -0.055417975 0.11236124 -0.1085004 -214.59405 0 877600 -214.59405 -214.59405 0.0014677747 0.0079117919 -0.0022420999 -0.0012663677 -214.59405 0 877638 -214.59405 -214.59405 -0.0010378522 -0.0025639694 0.00041698937 -0.00096657647 -214.59405 0 Loop time of 21.2524 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 = -214.592083511 -214.594050977 -214.594050977 Force two-norm initial, final = 0.578981 1.393e-05 Force max component initial, final = 0.527892 7.99634e-06 Final line search alpha, max atom move = 1 7.99634e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.069 | 19.069 | 19.069 | 0.0 | 89.73 Neigh | 0.70648 | 0.70648 | 0.70648 | 0.0 | 3.32 Comm | 0.44365 | 0.44365 | 0.44365 | 0.0 | 2.09 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.017681 | 0.017681 | 0.017681 | 0.0 | 0.08 Other | | 1.015 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74770 ave 74770 max 74770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74770 Ave neighs/atom = 644.569 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 : 877638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877638 -214.5397 -214.5397 24.604364 -57.69524 -9.7413035 141.24964 -214.5397 0 877700 -214.54101 -214.54101 -3.2480953 5.870885 -18.069193 2.4540218 -214.54101 0 877800 -214.54105 -214.54105 -0.32968845 0.38505356 -1.159668 -0.21445094 -214.54105 0 877900 -214.54105 -214.54105 -0.36236704 -0.6971074 -0.65369547 0.26370176 -214.54105 0 878000 -214.54106 -214.54106 0.030644609 0.066597012 -0.011615611 0.036952425 -214.54106 0 878052 -214.54106 -214.54106 0.0054129179 0.012686497 0.023237144 -0.019684887 -214.54106 0 Loop time of 17.3868 on 1 procs for 414 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.539697328 -214.541055138 -214.541055138 Force two-norm initial, final = 0.484963 0.000103188 Force max component initial, final = 0.440428 7.24653e-05 Final line search alpha, max atom move = 1 7.24653e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.65 | 15.65 | 15.65 | 0.0 | 90.01 Neigh | 0.76313 | 0.76313 | 0.76313 | 0.0 | 4.39 Comm | 0.22553 | 0.22553 | 0.22553 | 0.0 | 1.30 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 0.01 Other | | 0.7468 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74666 ave 74666 max 74666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74666 Ave neighs/atom = 643.672 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878052 -214.49914 -214.49914 19.122505 -45.948801 -6.7098704 110.02618 -214.49914 0 878100 -214.4999 -214.4999 -1.1998558 1.6402051 -2.4375785 -2.8021939 -214.4999 0 878200 -214.49995 -214.49995 -0.81288849 1.3079072 -2.0778231 -1.6687495 -214.49995 0 878300 -214.49995 -214.49995 -0.19054957 0.23299996 -0.24627727 -0.5583714 -214.49995 0 878400 -214.49995 -214.49995 -0.0091025109 0.011542879 -0.0060727075 -0.032777704 -214.49995 0 878500 -214.49995 -214.49995 -0.00060642501 0.00055827509 -0.0022106353 -0.0001669148 -214.49995 0 878600 -214.49995 -214.49995 -4.4055017e-05 -2.0773979e-05 -5.8524729e-05 -5.2866343e-05 -214.49995 0 878614 -214.49995 -214.49995 -4.6430014e-05 4.1793266e-05 9.4661763e-05 -0.00027574507 -214.49995 0 Loop time of 23.5335 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 = -214.499135505 -214.499953428 -214.499953428 Force two-norm initial, final = 0.378786 9.41102e-07 Force max component initial, final = 0.343138 8.59893e-07 Final line search alpha, max atom move = 1 8.59893e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.352 | 21.352 | 21.352 | 0.0 | 90.73 Neigh | 0.88995 | 0.88995 | 0.88995 | 0.0 | 3.78 Comm | 0.3378 | 0.3378 | 0.3378 | 0.0 | 1.44 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.021954 | 0.021954 | 0.021954 | 0.0 | 0.09 Other | | 0.931 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74638 ave 74638 max 74638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74638 Ave neighs/atom = 643.431 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878614 -214.47112 -214.47112 13.874624 -31.461888 -3.8784278 76.964187 -214.47112 0 878700 -214.47151 -214.47151 0.28865357 -1.4608071 3.3087023 -0.98193442 -214.47151 0 878800 -214.47151 -214.47151 0.02166241 0.039359317 0.030908251 -0.0052803358 -214.47151 0 878900 -214.47151 -214.47151 0.045860995 0.14772774 0.15433803 -0.16448278 -214.47151 0 879000 -214.47151 -214.47151 2.9681328e-05 -0.00090066084 -0.00044789866 0.0014376035 -214.47151 0 879100 -214.47151 -214.47151 4.7010737e-06 -0.0001700253 0.00022006691 -3.5938388e-05 -214.47151 0 879174 -214.47151 -214.47151 5.6940543e-07 4.1123969e-07 4.1226978e-07 8.8470683e-07 -214.47151 0 Loop time of 22.824 on 1 procs for 560 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.471115803 -214.471512977 -214.471512977 Force two-norm initial, final = 0.263998 4.76963e-09 Force max component initial, final = 0.240065 2.75942e-09 Final line search alpha, max atom move = 1 2.75942e-09 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.205 | 21.205 | 21.205 | 0.0 | 92.91 Neigh | 0.38968 | 0.38968 | 0.38968 | 0.0 | 1.71 Comm | 0.39209 | 0.39209 | 0.39209 | 0.0 | 1.72 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.00 Modify | 0.0015123 | 0.0015123 | 0.0015123 | 0.0 | 0.01 Other | | 0.8356 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74602 ave 74602 max 74602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74602 Ave neighs/atom = 643.121 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 : 879174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879174 -214.4561 -214.4561 6.9905733 -17.498858 -2.2748636 40.745442 -214.4561 0 879200 -214.45621 -214.45621 0.70332234 -5.2460658 2.4366522 4.9193807 -214.45621 0 879300 -214.45622 -214.45622 -0.027160223 0.047358665 0.077001114 -0.20584045 -214.45622 0 879400 -214.45622 -214.45622 -0.1605662 -0.23527531 -0.09499574 -0.15142754 -214.45622 0 879500 -214.45622 -214.45622 -0.16979066 -0.22783948 -0.097405668 -0.18412684 -214.45622 0 879600 -214.45622 -214.45622 0.024688091 -0.010961933 0.078937413 0.0060887932 -214.45622 0 879700 -214.45622 -214.45622 -0.00048799205 -0.0004657137 -0.00057502079 -0.00042324166 -214.45622 0 879800 -214.45622 -214.45622 1.616193e-05 1.8576961e-05 1.1039116e-05 1.8869712e-05 -214.45622 0 879900 -214.45622 -214.45622 6.8949694e-07 9.7628104e-07 4.0671148e-07 6.8549828e-07 -214.45622 0 880000 -214.45622 -214.45622 -2.6742851e-09 -1.3319897e-08 -6.8102831e-09 1.2107325e-08 -214.45622 0 880012 -214.45622 -214.45622 -1.4564444e-08 -7.7659248e-09 -2.1267166e-08 -1.466024e-08 -214.45622 0 Loop time of 33.8473 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 = -214.456102649 -214.456220632 -214.456220632 Force two-norm initial, final = 0.140952 8.50083e-11 Force max component initial, final = 0.127107 6.63463e-11 Final line search alpha, max atom move = 1 6.63463e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.693 | 31.693 | 31.693 | 0.0 | 93.63 Neigh | 0.1985 | 0.1985 | 0.1985 | 0.0 | 0.59 Comm | 0.66997 | 0.66997 | 0.66997 | 0.0 | 1.98 Output | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.00 Modify | 0.018569 | 0.018569 | 0.018569 | 0.0 | 0.05 Other | | 1.267 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74594 ave 74594 max 74594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74594 Ave neighs/atom = 643.052 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 : 880012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880012 -214.45431 -214.45431 1.0217591 -2.0780938 -0.16181116 5.3051822 -214.45431 0 880100 -214.45432 -214.45432 0.18603937 -0.078063177 0.045521065 0.59066021 -214.45432 0 880200 -214.45432 -214.45432 0.078782789 0.25162515 0.069499646 -0.084776435 -214.45432 0 880300 -214.45432 -214.45432 0.088328395 -0.17376348 0.28639629 0.15235237 -214.45432 0 880400 -214.45432 -214.45432 -0.025969315 0.012774679 -0.0049578251 -0.085724799 -214.45432 0 880500 -214.45432 -214.45432 0.007467153 -0.070718875 0.053286857 0.039833477 -214.45432 0 880600 -214.45432 -214.45432 0.00058482974 0.0011512513 0.00076574966 -0.00016251178 -214.45432 0 880700 -214.45432 -214.45432 7.5265946e-06 -0.00063446997 -6.9829976e-05 0.00072687973 -214.45432 0 880800 -214.45432 -214.45432 -7.9827312e-09 -1.4432044e-07 -1.5058658e-07 2.7095883e-07 -214.45432 0 880900 -214.45432 -214.45432 -3.4347914e-08 -1.4840775e-07 -4.3322278e-08 8.8686286e-08 -214.45432 0 881000 -214.45432 -214.45432 -1.732532e-09 -1.7651848e-09 4.1196343e-09 -7.5520454e-09 -214.45432 0 881100 -214.45432 -214.45432 1.9331413e-09 1.3079572e-09 1.9755067e-09 2.5159601e-09 -214.45432 0 881105 -214.45432 -214.45432 -3.0722707e-09 -1.4028161e-09 -1.9557272e-09 -5.8582687e-09 -214.45432 0 Loop time of 43.858 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 = -214.454310849 -214.454319593 -214.454319593 Force two-norm initial, final = 0.0191202 2.12264e-11 Force max component initial, final = 0.0165507 1.82761e-11 Final line search alpha, max atom move = 1 1.82761e-11 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.999 | 40.999 | 40.999 | 0.0 | 93.48 Neigh | 0.052728 | 0.052728 | 0.052728 | 0.0 | 0.12 Comm | 0.65047 | 0.65047 | 0.65047 | 0.0 | 1.48 Output | 0.020997 | 0.020997 | 0.020997 | 0.0 | 0.05 Modify | 0.023381 | 0.023381 | 0.023381 | 0.0 | 0.05 Other | | 2.112 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74594 ave 74594 max 74594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74594 Ave neighs/atom = 643.052 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 : 881105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881105 -214.46577 -214.46577 -5.2300614 12.90147 1.760678 -30.352332 -214.46577 0 881200 -214.46584 -214.46584 -0.47695291 -0.6227143 0.038223735 -0.84636815 -214.46584 0 881300 -214.46584 -214.46584 0.048591124 -0.044030865 0.063293378 0.12651086 -214.46584 0 881400 -214.46584 -214.46584 0.017040764 0.0020281859 0.029778664 0.019315442 -214.46584 0 881495 -214.46584 -214.46584 -0.00061568022 -0.00047489949 -0.00078995338 -0.00058218779 -214.46584 0 Loop time of 15.9379 on 1 procs for 390 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.465771214 -214.465840561 -214.465840561 Force two-norm initial, final = 0.104925 3.40961e-06 Force max component initial, final = 0.0946916 2.46438e-06 Final line search alpha, max atom move = 1 2.46438e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.762 | 14.762 | 14.762 | 0.0 | 92.62 Neigh | 0.25206 | 0.25206 | 0.25206 | 0.0 | 1.58 Comm | 0.20482 | 0.20482 | 0.20482 | 0.0 | 1.29 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.01 Other | | 0.7183 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74590 ave 74590 max 74590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74590 Ave neighs/atom = 643.017 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 : 881495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881495 -214.49031 -214.49031 -11.744162 26.802674 3.4798213 -65.514983 -214.49031 0 881500 -214.4905 -214.4905 -10.360445 9.2128858 -24.270455 -16.023766 -214.4905 0 881600 -214.4906 -214.4906 0.88354429 1.1665512 1.7855953 -0.30151359 -214.4906 0 881700 -214.49061 -214.49061 -0.27209855 -0.14444576 -1.0386736 0.36682368 -214.49061 0 881800 -214.49061 -214.49061 -0.59553106 -0.97956411 -0.10204222 -0.70498685 -214.49061 0 881900 -214.49061 -214.49061 0.08176452 0.19156077 0.064015429 -0.010282634 -214.49061 0 882000 -214.49061 -214.49061 0.016879347 0.061138848 0.024055863 -0.034556671 -214.49061 0 882100 -214.49061 -214.49061 -0.00029876932 0.0006383801 0.0007544542 -0.0022891423 -214.49061 0 882200 -214.49061 -214.49061 -1.1725363e-08 7.2032059e-08 -2.0854317e-07 1.0133502e-07 -214.49061 0 882249 -214.49061 -214.49061 -5.9033853e-08 -4.0416011e-08 -8.8730993e-08 -4.7954555e-08 -214.49061 0 Loop time of 30.6649 on 1 procs for 754 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.490312618 -214.49060937 -214.49060937 Force two-norm initial, final = 0.224808 6.22719e-09 Force max component initial, final = 0.204381 1.36896e-09 Final line search alpha, max atom move = 1 1.36896e-09 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.772 | 28.772 | 28.772 | 0.0 | 93.83 Neigh | 0.42668 | 0.42668 | 0.42668 | 0.0 | 1.39 Comm | 0.44557 | 0.44557 | 0.44557 | 0.0 | 1.45 Output | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.00 Modify | 0.0020332 | 0.0020332 | 0.0020332 | 0.0 | 0.01 Other | | 1.018 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74630 ave 74630 max 74630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74630 Ave neighs/atom = 643.362 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882249 -214.52754 -214.52754 -17.155889 40.488851 5.8277682 -97.784286 -214.52754 0 882300 -214.52818 -214.52818 0.59424483 4.1483922 -3.7956922 1.4300344 -214.52818 0 882400 -214.52821 -214.52821 -0.21660608 -0.08770515 -0.28687548 -0.2752376 -214.52821 0 882500 -214.52821 -214.52821 -0.047839955 -0.023811076 -0.17076166 0.051052871 -214.52821 0 882600 -214.52821 -214.52821 0.0061653857 0.0089554569 0.0088973273 0.00064337284 -214.52821 0 882700 -214.52821 -214.52821 8.9214559e-05 -0.0009635643 0.00010177763 0.0011294303 -214.52821 0 882782 -214.52821 -214.52821 -8.5737495e-06 5.2979344e-05 -5.0759821e-05 -2.7940772e-05 -214.52821 0 Loop time of 21.9836 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 = -214.527537795 -214.528207144 -214.528207144 Force two-norm initial, final = 0.336195 3.46384e-07 Force max component initial, final = 0.305019 1.65215e-07 Final line search alpha, max atom move = 1 1.65215e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.276 | 20.276 | 20.276 | 0.0 | 92.23 Neigh | 0.54411 | 0.54411 | 0.54411 | 0.0 | 2.48 Comm | 0.35831 | 0.35831 | 0.35831 | 0.0 | 1.63 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.017746 | 0.017746 | 0.017746 | 0.0 | 0.08 Other | | 0.787 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74678 ave 74678 max 74678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74678 Ave neighs/atom = 643.776 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 : 882782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882782 -214.5768 -214.5768 -22.346599 52.034132 8.6993398 -127.77327 -214.5768 0 882800 -214.57778 -214.57778 -2.9220591 -4.810685 3.871898 -7.8273905 -214.57778 0 882900 -214.57795 -214.57795 -0.14726279 1.2453833 -1.0278994 -0.65927228 -214.57795 0 883000 -214.57796 -214.57796 -0.45040504 -0.94976272 -0.082157044 -0.31929535 -214.57796 0 883100 -214.57796 -214.57796 0.63451442 0.84035324 0.60631889 0.45687113 -214.57796 0 883200 -214.57796 -214.57796 0.11595832 0.38771577 -0.0023796894 -0.037461114 -214.57796 0 883300 -214.57796 -214.57796 0.15765129 0.35402856 0.11089772 0.0080275969 -214.57796 0 883400 -214.57796 -214.57796 -0.026495856 0.0022763846 -0.0070685795 -0.074695374 -214.57796 0 883500 -214.57796 -214.57796 6.8741454e-05 -9.3929498e-05 -0.00033997288 0.00064012674 -214.57796 0 883600 -214.57796 -214.57796 9.1257962e-08 -5.4016389e-06 6.4813343e-06 -8.0592153e-07 -214.57796 0 883700 -214.57796 -214.57796 9.7499584e-08 4.4376029e-07 5.3068659e-07 -6.8194813e-07 -214.57796 0 883800 -214.57796 -214.57796 3.1664348e-09 9.4760412e-09 -1.4293674e-08 1.4316937e-08 -214.57796 0 883856 -214.57796 -214.57796 -4.8611445e-10 -5.4320371e-10 -4.5908014e-10 -4.560595e-10 -214.57796 0 Loop time of 44.3579 on 1 procs for 1074 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.576799096 -214.577959769 -214.577959769 Force two-norm initial, final = 0.438456 3.68225e-12 Force max component initial, final = 0.398505 1.69358e-12 Final line search alpha, max atom move = 1 1.69358e-12 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.758 | 40.758 | 40.758 | 0.0 | 91.88 Neigh | 1.0941 | 1.0941 | 1.0941 | 0.0 | 2.47 Comm | 0.70473 | 0.70473 | 0.70473 | 0.0 | 1.59 Output | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.00 Modify | 0.0029519 | 0.0029519 | 0.0029519 | 0.0 | 0.01 Other | | 1.798 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883856 -214.63712 -214.63712 -27.05753 60.718729 11.982288 -153.87361 -214.63712 0 883900 -214.63873 -214.63873 0.68757712 0.97296409 -2.1803396 3.2701069 -214.63873 0 884000 -214.63884 -214.63884 0.19365092 0.11924498 0.30835538 0.15335241 -214.63884 0 884100 -214.63884 -214.63884 0.012846629 0.010970436 0.024915367 0.0026540854 -214.63884 0 884200 -214.63884 -214.63884 0.022090678 0.017528211 0.028011001 0.020732822 -214.63884 0 884300 -214.63884 -214.63884 -3.338869e-05 0.00016094091 0.0002464633 -0.00050757028 -214.63884 0 884400 -214.63884 -214.63884 -9.0376353e-08 1.4375931e-07 -2.0736762e-07 -2.0752074e-07 -214.63884 0 884500 -214.63884 -214.63884 -3.5153737e-09 -3.0151359e-08 4.1988782e-08 -2.2383544e-08 -214.63884 0 884600 -214.63884 -214.63884 -4.818474e-10 -2.3213376e-09 2.5259047e-09 -1.6501092e-09 -214.63884 0 884698 -214.63884 -214.63884 -8.205527e-10 -1.5083515e-09 -4.3596692e-10 -5.1733967e-10 -214.63884 0 Loop time of 34.8509 on 1 procs for 842 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.637116531 -214.638838372 -214.638838372 Force two-norm initial, final = 0.526137 5.67051e-12 Force max component initial, final = 0.479818 4.70145e-12 Final line search alpha, max atom move = 1 4.70145e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.586 | 31.586 | 31.586 | 0.0 | 90.63 Neigh | 0.88993 | 0.88993 | 0.88993 | 0.0 | 2.55 Comm | 0.70454 | 0.70454 | 0.70454 | 0.0 | 2.02 Output | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.00 Modify | 0.055452 | 0.055452 | 0.055452 | 0.0 | 0.16 Other | | 1.615 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 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 : 884698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884698 -214.70708 -214.70708 -30.774175 67.59166 15.940892 -175.85508 -214.70708 0 884700 -214.70728 -214.70728 -22.497851 -31.010615 -27.037569 -9.4453679 -214.70728 0 884800 -214.70934 -214.70934 -0.75645005 -0.56388323 -1.5032488 -0.20221816 -214.70934 0 884900 -214.70938 -214.70938 -0.17414451 -0.37718492 -0.027085541 -0.11816307 -214.70938 0 885000 -214.70938 -214.70938 -0.096488525 -0.48718186 0.21408746 -0.016371168 -214.70938 0 885100 -214.70938 -214.70938 0.0092198872 -0.0035819546 -0.00087595017 0.032117566 -214.70938 0 885200 -214.70938 -214.70938 0.01319424 -0.043365267 0.064831505 0.018116482 -214.70938 0 885300 -214.70938 -214.70938 0.00030685227 0.0023031984 -0.0018008577 0.00041821607 -214.70938 0 885340 -214.70938 -214.70938 -1.8583207e-05 0.00085341731 -0.00029461167 -0.00061455527 -214.70938 0 Loop time of 27.2491 on 1 procs for 642 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.707083013 -214.709384383 -214.709384383 Force two-norm initial, final = 0.599811 6.54083e-06 Force max component initial, final = 0.548239 2.65929e-06 Final line search alpha, max atom move = 1 2.65929e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.239 | 24.239 | 24.239 | 0.0 | 88.95 Neigh | 1.2731 | 1.2731 | 1.2731 | 0.0 | 4.67 Comm | 0.5634 | 0.5634 | 0.5634 | 0.0 | 2.07 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.00 Modify | 0.018162 | 0.018162 | 0.018162 | 0.0 | 0.07 Other | | 1.155 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74954 ave 74954 max 74954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74954 Ave neighs/atom = 646.155 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885340 -214.7848 -214.7848 -33.776653 69.808004 20.593547 -191.73151 -214.7848 0 885400 -214.78747 -214.78747 7.070676 1.5150517 3.7964658 15.900511 -214.78747 0 885500 -214.78762 -214.78762 0.27603565 0.29527834 0.24987589 0.28295273 -214.78762 0 885600 -214.78762 -214.78762 -0.0093160396 -0.076599986 -0.012350949 0.061002816 -214.78762 0 885700 -214.78762 -214.78762 -0.018503573 0.072809276 -0.10931865 -0.019001349 -214.78762 0 885800 -214.78762 -214.78762 -0.00096900025 -0.0090990781 0.0028348707 0.0033572067 -214.78762 0 885900 -214.78762 -214.78762 -0.00016795875 -0.00034042292 -0.00054725087 0.00038379755 -214.78762 0 886000 -214.78762 -214.78762 -3.8391801e-05 -5.367591e-05 -7.7622372e-06 -5.3737256e-05 -214.78762 0 886100 -214.78762 -214.78762 -2.9715804e-08 2.5366766e-07 -2.5155833e-08 -3.1765924e-07 -214.78762 0 886200 -214.78762 -214.78762 4.8760874e-10 -1.9313779e-08 4.7318189e-08 -2.6541584e-08 -214.78762 0 886277 -214.78762 -214.78762 1.1857289e-10 9.7781912e-11 -1.0135428e-10 3.5929102e-10 -214.78762 0 Loop time of 38.9504 on 1 procs for 937 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.784799903 -214.78761762 -214.78761762 Force two-norm initial, final = 0.650765 2.63445e-12 Force max component initial, final = 0.597585 1.12006e-12 Final line search alpha, max atom move = 1 1.12006e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.335 | 35.335 | 35.335 | 0.0 | 90.72 Neigh | 1.2153 | 1.2153 | 1.2153 | 0.0 | 3.12 Comm | 0.6064 | 0.6064 | 0.6064 | 0.0 | 1.56 Output | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.00 Modify | 0.03931 | 0.03931 | 0.03931 | 0.0 | 0.10 Other | | 1.754 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75010 ave 75010 max 75010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75010 Ave neighs/atom = 646.638 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886277 -214.86778 -214.86778 -36.010597 67.726459 25.743863 -201.50211 -214.86778 0 886300 -214.8704 -214.8704 -22.585485 -18.494773 -20.498859 -28.762822 -214.8704 0 886400 -214.87095 -214.87095 -0.47104483 -0.28475205 -0.55239779 -0.57598465 -214.87095 0 886500 -214.87097 -214.87097 0.30937017 0.32146739 0.10075277 0.50589033 -214.87097 0 886600 -214.87097 -214.87097 0.40050017 0.44215328 0.19974033 0.55960689 -214.87097 0 886700 -214.87097 -214.87097 0.0035372204 -0.0018663712 0.012945617 -0.0004675845 -214.87097 0 886800 -214.87097 -214.87097 0.00047407328 0.00040850899 0.00028568098 0.00072802987 -214.87097 0 886900 -214.87097 -214.87097 0.00061043705 0.00097804303 0.00063394554 0.00021932258 -214.87097 0 887000 -214.87097 -214.87097 0.00044622007 0.0017649484 0.0018337665 -0.0022600547 -214.87097 0 887041 -214.87097 -214.87097 -2.6669205e-05 -3.1034361e-05 1.8203723e-05 -6.7176977e-05 -214.87097 0 Loop time of 31.9543 on 1 procs for 764 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.867777966 -214.870974478 -214.870974478 Force two-norm initial, final = 0.679626 3.16383e-07 Force max component initial, final = 0.627868 2.09369e-07 Final line search alpha, max atom move = 1 2.09369e-07 Iterations, force evaluations = 764 1527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.944 | 28.944 | 28.944 | 0.0 | 90.58 Neigh | 1.206 | 1.206 | 1.206 | 0.0 | 3.77 Comm | 0.47628 | 0.47628 | 0.47628 | 0.0 | 1.49 Output | 0.020846 | 0.020846 | 0.020846 | 0.0 | 0.07 Modify | 0.022491 | 0.022491 | 0.022491 | 0.0 | 0.07 Other | | 1.285 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75038 ave 75038 max 75038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75038 Ave neighs/atom = 646.879 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887041 -214.95289 -214.95289 -36.259151 61.087472 32.744833 -202.60976 -214.95289 0 887100 -214.95593 -214.95593 -5.0497487 2.9695145 -1.2852039 -16.833557 -214.95593 0 887200 -214.95622 -214.95622 0.084755261 0.15507308 -0.098576742 0.19776944 -214.95622 0 887300 -214.95623 -214.95623 -0.067422836 -0.076238928 -0.11233125 -0.013698332 -214.95623 0 887400 -214.95623 -214.95623 0.20867828 0.2241 0.19605357 0.20588126 -214.95623 0 887500 -214.95623 -214.95623 0.0061923656 0.0030528987 0.0083217799 0.0072024181 -214.95623 0 887600 -214.95623 -214.95623 -0.0012196381 0.00021253425 0.0008060198 -0.0046774683 -214.95623 0 887700 -214.95623 -214.95623 0.00053958125 0.00076065009 -5.5333511e-05 0.00091342718 -214.95623 0 887800 -214.95623 -214.95623 6.0779908e-06 6.8908213e-06 6.7845404e-06 4.5586105e-06 -214.95623 0 887900 -214.95623 -214.95623 -5.3207538e-08 -2.8392962e-08 -8.6963172e-08 -4.4266481e-08 -214.95623 0 887933 -214.95623 -214.95623 -3.7812102e-09 -9.0295303e-10 -6.0661655e-09 -4.3745122e-09 -214.95623 0 Loop time of 37.5014 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.952887511 -214.956227536 -214.956227536 Force two-norm initial, final = 0.679856 2.59043e-11 Force max component initial, final = 0.631143 1.88914e-11 Final line search alpha, max atom move = 1 1.88914e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.776 | 33.776 | 33.776 | 0.0 | 90.07 Neigh | 1.5663 | 1.5663 | 1.5663 | 0.0 | 4.18 Comm | 0.68702 | 0.68702 | 0.68702 | 0.0 | 1.83 Output | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.00 Modify | 0.0025132 | 0.0025132 | 0.0025132 | 0.0 | 0.01 Other | | 1.469 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 136 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887933 -215.03636 -215.03636 -35.093427 49.175453 40.340978 -194.79671 -215.03636 0 888000 -215.03943 -215.03943 -0.092597406 -1.0328031 -0.33363632 1.0886472 -215.03943 0 888100 -215.03955 -215.03955 -0.44587953 1.4351312 -2.3713566 -0.40141318 -215.03955 0 888200 -215.03955 -215.03955 0.55499317 0.93134561 0.47638503 0.25724888 -215.03955 0 888300 -215.03956 -215.03956 -0.076087825 0.063381384 -0.16094926 -0.1306956 -215.03956 0 888400 -215.03956 -215.03956 0.0085447305 0.067252452 -0.0059229466 -0.035695314 -215.03956 0 888500 -215.03956 -215.03956 0.0073955366 -0.0012452267 -0.0026056331 0.02603747 -215.03956 0 888600 -215.03956 -215.03956 0.00381706 0.010611581 0.0085520887 -0.0077124895 -215.03956 0 888700 -215.03956 -215.03956 0.0001954091 0.0037304744 0.013919044 -0.017063291 -215.03956 0 888800 -215.03956 -215.03956 -0.0059211496 -0.0056034554 -0.0066776329 -0.0054823605 -215.03956 0 888900 -215.03956 -215.03956 4.4194382e-05 1.5503897e-05 7.3840874e-05 4.3238376e-05 -215.03956 0 889000 -215.03956 -215.03956 1.9724024e-08 1.2242909e-07 1.3858827e-07 -2.018453e-07 -215.03956 0 889100 -215.03956 -215.03956 2.1289869e-09 -1.1336489e-09 -2.3138932e-09 9.8345029e-09 -215.03956 0 889200 -215.03956 -215.03956 -1.3512784e-09 4.6790438e-10 -1.5796233e-09 -2.9421163e-09 -215.03956 0 889257 -215.03956 -215.03956 3.9235338e-10 -9.7110953e-10 3.9262934e-09 -1.7781238e-09 -215.03956 0 Loop time of 54.7993 on 1 procs for 1324 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.036363766 -215.039557643 -215.039557643 Force two-norm initial, final = 0.650815 1.39413e-11 Force max component initial, final = 0.606639 1.22237e-11 Final line search alpha, max atom move = 1 1.22237e-11 Iterations, force evaluations = 1324 2648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.358 | 50.358 | 50.358 | 0.0 | 91.89 Neigh | 1.4023 | 1.4023 | 1.4023 | 0.0 | 2.56 Comm | 0.91453 | 0.91453 | 0.91453 | 0.0 | 1.67 Output | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.00 Modify | 0.0037796 | 0.0037796 | 0.0037796 | 0.0 | 0.01 Other | | 2.12 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889257 -215.11398 -215.11398 -32.797965 31.724387 48.359932 -178.47821 -215.11398 0 889300 -215.11649 -215.11649 5.742136 10.558903 4.620827 2.0466785 -215.11649 0 889400 -215.11672 -215.11672 -1.3728822 3.6209602 4.8037142 -12.543321 -215.11672 0 889500 -215.11673 -215.11673 -0.30950832 -0.80614204 -0.24513976 0.12275682 -215.11673 0 889600 -215.11674 -215.11674 -0.12400788 0.26094492 -0.62866928 -0.0042992922 -215.11674 0 889700 -215.11674 -215.11674 0.025500183 0.06951899 -0.041484072 0.048465631 -215.11674 0 889800 -215.11674 -215.11674 0.0013589176 0.0012303513 0.00033261989 0.0025137815 -215.11674 0 889900 -215.11674 -215.11674 0.0054445232 0.001547586 0.004581603 0.010204381 -215.11674 0 890000 -215.11674 -215.11674 -6.2668165e-08 3.826089e-06 -3.7709265e-06 -2.4316699e-07 -215.11674 0 890100 -215.11674 -215.11674 7.8720698e-09 9.5584394e-09 8.1363118e-09 5.9214583e-09 -215.11674 0 890178 -215.11674 -215.11674 7.0878154e-09 -3.1419522e-09 1.24461e-08 1.1959298e-08 -215.11674 0 Loop time of 39.0261 on 1 procs for 921 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.113980972 -215.116735905 -215.116735905 Force two-norm initial, final = 0.595925 5.60368e-11 Force max component initial, final = 0.555678 3.87371e-11 Final line search alpha, max atom move = 1 3.87371e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.346 | 35.346 | 35.346 | 0.0 | 90.57 Neigh | 1.8509 | 1.8509 | 1.8509 | 0.0 | 4.74 Comm | 0.59414 | 0.59414 | 0.59414 | 0.0 | 1.52 Output | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.00 Modify | 0.0025656 | 0.0025656 | 0.0025656 | 0.0 | 0.01 Other | | 1.232 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74930 ave 74930 max 74930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74930 Ave neighs/atom = 645.948 Neighbor list builds = 155 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890178 -215.18146 -215.18146 -27.902596 11.260251 57.773188 -152.74123 -215.18146 0 890200 -215.18325 -215.18325 0.47411453 17.012608 9.6353948 -25.225659 -215.18325 0 890300 -215.18353 -215.18353 -1.1298574 -2.8295423 -0.54696833 -0.013061481 -215.18353 0 890400 -215.18354 -215.18354 -0.076108906 -0.39713127 0.10180876 0.066995797 -215.18354 0 890500 -215.18354 -215.18354 -0.17567722 0.10943246 -0.28984714 -0.34661697 -215.18354 0 890600 -215.18354 -215.18354 0.024208617 0.20151515 0.1523754 -0.2812647 -215.18354 0 890700 -215.18354 -215.18354 -0.0022517375 -0.016378325 0.0030927496 0.0065303631 -215.18354 0 890800 -215.18354 -215.18354 -0.0066259701 -0.0084486085 0.0018750105 -0.013304312 -215.18354 0 890900 -215.18354 -215.18354 0.00088201135 0.00091186222 0.0010576649 0.00067650696 -215.18354 0 891000 -215.18354 -215.18354 4.42662e-06 7.3247303e-06 1.9222358e-06 4.032894e-06 -215.18354 0 891100 -215.18354 -215.18354 2.4027934e-08 4.278706e-08 -4.9952418e-08 7.924916e-08 -215.18354 0 891200 -215.18354 -215.18354 -1.3600236e-09 5.170408e-09 -5.7992157e-09 -3.4512631e-09 -215.18354 0 891298 -215.18354 -215.18354 4.3788261e-09 4.1028548e-09 4.1327726e-09 4.9008509e-09 -215.18354 0 Loop time of 46.2262 on 1 procs for 1120 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.181458553 -215.183541065 -215.183541065 Force two-norm initial, final = 0.519641 2.74054e-11 Force max component initial, final = 0.475439 1.52588e-11 Final line search alpha, max atom move = 1 1.52588e-11 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.648 | 42.648 | 42.648 | 0.0 | 92.26 Neigh | 1.0684 | 1.0684 | 1.0684 | 0.0 | 2.31 Comm | 0.63527 | 0.63527 | 0.63527 | 0.0 | 1.37 Output | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.00 Modify | 0.019201 | 0.019201 | 0.019201 | 0.0 | 0.04 Other | | 1.854 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 85 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891298 -215.23503 -215.23503 -21.678664 -12.313114 66.316494 -119.03937 -215.23503 0 891300 -215.23514 -215.23514 -15.247825 -17.187659 -22.637005 -5.9188123 -215.23514 0 891400 -215.23633 -215.23633 -2.6856623 -2.4956205 -3.0569629 -2.5044034 -215.23633 0 891500 -215.23634 -215.23634 0.93410703 0.16680265 1.8103581 0.82516034 -215.23634 0 891600 -215.23634 -215.23634 0.38210305 0.53155239 1.5598701 -0.94511329 -215.23634 0 891700 -215.23635 -215.23635 0.13899251 0.46793929 0.15211393 -0.20307569 -215.23635 0 891800 -215.23635 -215.23635 0.0035866759 0.0069488804 0.0017136512 0.0020974962 -215.23635 0 891900 -215.23635 -215.23635 0.00017339721 -0.0010946529 -0.00019994694 0.0018147915 -215.23635 0 892000 -215.23635 -215.23635 -6.4785456e-06 -7.9753536e-06 -6.0342006e-06 -5.4260827e-06 -215.23635 0 892100 -215.23635 -215.23635 2.1156463e-07 8.3638563e-07 1.4931767e-07 -3.510094e-07 -215.23635 0 892200 -215.23635 -215.23635 7.2406133e-09 7.7099184e-09 1.4379192e-08 -3.6727051e-10 -215.23635 0 892217 -215.23635 -215.23635 -3.6828152e-08 7.6383582e-08 -1.3841468e-07 -4.845336e-08 -215.23635 0 Loop time of 38.9342 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 = -215.235026435 -215.236345706 -215.236345706 Force two-norm initial, final = 0.433407 5.28735e-10 Force max component initial, final = 0.370465 4.30599e-10 Final line search alpha, max atom move = 1 4.30599e-10 Iterations, force evaluations = 919 1837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.895 | 34.895 | 34.895 | 0.0 | 89.63 Neigh | 1.7609 | 1.7609 | 1.7609 | 0.0 | 4.52 Comm | 0.65514 | 0.65514 | 0.65514 | 0.0 | 1.68 Output | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.00 Modify | 0.0024714 | 0.0024714 | 0.0024714 | 0.0 | 0.01 Other | | 1.62 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74970 ave 74970 max 74970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74970 Ave neighs/atom = 646.293 Neighbor list builds = 150 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892217 -215.2721 -215.2721 -15.048739 -36.783268 73.905449 -82.268397 -215.2721 0 892300 -215.27275 -215.27275 0.42438835 0.44751824 1.3632554 -0.53760861 -215.27275 0 892400 -215.27277 -215.27277 -0.13378895 -0.072117002 -0.14369699 -0.18555288 -215.27277 0 892500 -215.27277 -215.27277 -0.0077146525 -0.0045706684 0.0056156665 -0.024188955 -215.27277 0 892600 -215.27277 -215.27277 3.2023898e-06 7.0011743e-05 0.00035092998 -0.00041133456 -215.27277 0 892663 -215.27277 -215.27277 -5.4209831e-08 -3.5231709e-07 1.489383e-07 4.0749291e-08 -215.27277 0 Loop time of 18.9126 on 1 procs for 446 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 = -215.272101511 -215.272770236 -215.272770236 Force two-norm initial, final = 0.366973 1.22219e-08 Force max component initial, final = 0.255993 3.27787e-09 Final line search alpha, max atom move = 0.5 1.63894e-09 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.8 | 16.8 | 16.8 | 0.0 | 88.83 Neigh | 0.88885 | 0.88885 | 0.88885 | 0.0 | 4.70 Comm | 0.38213 | 0.38213 | 0.38213 | 0.0 | 2.02 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0012174 | 0.0012174 | 0.0012174 | 0.0 | 0.01 Other | | 0.8399 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74974 ave 74974 max 74974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74974 Ave neighs/atom = 646.328 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892663 -215.2919 -215.2919 -7.8680859 -59.354402 79.075008 -43.324864 -215.2919 0 892700 -215.29213 -215.29213 3.5795019 7.2636661 -1.3811587 4.8559982 -215.29213 0 892800 -215.29215 -215.29215 -0.93189839 -1.66163 -0.60976185 -0.52430332 -215.29215 0 892900 -215.29215 -215.29215 -0.11093436 0.21995604 -0.61722678 0.06446766 -215.29215 0 893000 -215.29215 -215.29215 -0.44263275 -0.64250869 0.023684553 -0.70907413 -215.29215 0 893100 -215.29215 -215.29215 -0.010684259 -0.021258058 -0.022710346 0.011915627 -215.29215 0 893200 -215.29215 -215.29215 -0.012487379 -0.0061441283 -0.0087052023 -0.022612805 -215.29215 0 893300 -215.29215 -215.29215 -0.031709212 -0.019352316 -0.047664909 -0.028110411 -215.29215 0 893389 -215.29215 -215.29215 -7.9041078e-06 -0.0030634371 0.0031801596 -0.00014043483 -215.29215 0 Loop time of 29.9954 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.291903261 -215.292152992 -215.292152992 Force two-norm initial, final = 0.33725 1.38416e-05 Force max component initial, final = 0.246033 9.89083e-06 Final line search alpha, max atom move = 1 9.89083e-06 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.558 | 27.558 | 27.558 | 0.0 | 91.87 Neigh | 0.79546 | 0.79546 | 0.79546 | 0.0 | 2.65 Comm | 0.45973 | 0.45973 | 0.45973 | 0.0 | 1.53 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.0019879 | 0.0019879 | 0.0019879 | 0.0 | 0.01 Other | | 1.18 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 Neighbor list builds = 67 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893389 -215.29559 -215.29559 -1.6296688 -78.570455 81.416141 -7.7346922 -215.29559 0 893400 -215.29569 -215.29569 -0.92561582 -1.895862 0.23424472 -1.1152302 -215.29569 0 893500 -215.29569 -215.29569 0.49431783 0.76337912 0.45182621 0.26774817 -215.29569 0 893600 -215.29569 -215.29569 -0.24341734 -0.18168723 -0.37715514 -0.17140965 -215.29569 0 893700 -215.29569 -215.29569 -0.1032064 -0.22473697 0.064016328 -0.14889855 -215.29569 0 893800 -215.29569 -215.29569 -0.10892956 -0.16447165 -0.19721207 0.034895034 -215.29569 0 893900 -215.29569 -215.29569 -0.073111773 -0.076726958 -0.091888283 -0.050720077 -215.29569 0 893973 -215.29569 -215.29569 7.8233709e-05 -0.00052628672 0.00094948057 -0.00018849272 -215.29569 0 Loop time of 23.4949 on 1 procs for 584 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.295587724 -215.295691411 -215.295691411 Force two-norm initial, final = 0.352944 3.54771e-06 Force max component initial, final = 0.253306 2.95295e-06 Final line search alpha, max atom move = 1 2.95295e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.025 | 22.025 | 22.025 | 0.0 | 93.74 Neigh | 0.11799 | 0.11799 | 0.11799 | 0.0 | 0.50 Comm | 0.41098 | 0.41098 | 0.41098 | 0.0 | 1.75 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0015936 | 0.0015936 | 0.0015936 | 0.0 | 0.01 Other | | 0.9392 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 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 : 893973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893973 -215.28598 -215.28598 4.0559328 -90.137531 80.311437 21.993892 -215.28598 0 894000 -215.28612 -215.28612 -2.9324494 -1.9847196 -3.5324226 -3.2802061 -215.28612 0 894100 -215.28613 -215.28613 -0.046529505 -0.055993338 0.0028980333 -0.086493209 -215.28613 0 894200 -215.28613 -215.28613 -0.28555456 -0.14790083 -0.17869955 -0.53006331 -215.28613 0 894300 -215.28613 -215.28613 -0.0050977465 0.0046393873 -0.0097339048 -0.010198722 -215.28613 0 894314 -215.28613 -215.28613 -0.00097908669 -0.0083792347 0.00028843763 0.005153537 -215.28613 0 Loop time of 14.0054 on 1 procs for 341 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.285977723 -215.286127888 -215.286127888 Force two-norm initial, final = 0.382116 4.50823e-05 Force max component initial, final = 0.280437 2.60807e-05 Final line search alpha, max atom move = 1 2.60807e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.121 | 13.121 | 13.121 | 0.0 | 93.69 Neigh | 0.23171 | 0.23171 | 0.23171 | 0.0 | 1.65 Comm | 0.19581 | 0.19581 | 0.19581 | 0.0 | 1.40 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.01 Other | | 0.4553 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74418 ave 74418 max 74418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74418 Ave neighs/atom = 641.534 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 : 894314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894314 -215.26694 -215.26694 7.8994325 -96.070065 76.754647 43.013715 -215.26694 0 894400 -215.26721 -215.26721 -0.13984232 -0.13914871 -0.12984801 -0.15053025 -215.26721 0 894500 -215.26721 -215.26721 -0.016125152 -0.022413509 -0.014405005 -0.011556943 -215.26721 0 894600 -215.26721 -215.26721 -0.0023586168 0.0072711793 -0.0059529675 -0.0083940623 -215.26721 0 894700 -215.26721 -215.26721 -0.00087510397 -0.0014256454 -0.0007368465 -0.00046281999 -215.26721 0 894800 -215.26721 -215.26721 -0.0010735731 -0.0035085947 0.0031523697 -0.0028644942 -215.26721 0 894900 -215.26721 -215.26721 -8.322564e-07 8.429435e-06 -3.9962027e-05 2.9035823e-05 -215.26721 0 895000 -215.26721 -215.26721 3.4121453e-06 1.308798e-05 -4.6632151e-07 -2.3852227e-06 -215.26721 0 895100 -215.26721 -215.26721 6.9946354e-10 8.6463528e-09 5.6608224e-09 -1.2208785e-08 -215.26721 0 895200 -215.26721 -215.26721 1.9132087e-10 1.341117e-10 1.5383776e-10 2.8601315e-10 -215.26721 0 895220 -215.26721 -215.26721 7.6000815e-11 8.7891123e-10 1.2827983e-10 -7.7918861e-10 -215.26721 0 Loop time of 36.8765 on 1 procs for 906 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.266936313 -215.267207827 -215.267207827 Force two-norm initial, final = 0.40641 4.06565e-12 Force max component initial, final = 0.298902 2.73582e-12 Final line search alpha, max atom move = 1 2.73582e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.459 | 34.459 | 34.459 | 0.0 | 93.44 Neigh | 0.48067 | 0.48067 | 0.48067 | 0.0 | 1.30 Comm | 0.65452 | 0.65452 | 0.65452 | 0.0 | 1.77 Output | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.00 Modify | 0.018733 | 0.018733 | 0.018733 | 0.0 | 0.05 Other | | 1.263 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74202 ave 74202 max 74202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74202 Ave neighs/atom = 639.672 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 : 895220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895220 -215.24264 -215.24264 10.288897 -94.437506 69.366141 55.938058 -215.24264 0 895300 -215.243 -215.243 -0.99598313 -0.33904508 -0.25113363 -2.3977707 -215.243 0 895400 -215.243 -215.243 -0.041279066 -0.044413997 -0.053262546 -0.026160656 -215.243 0 895500 -215.243 -215.243 0.011963773 -0.0021880963 0.075534927 -0.037455512 -215.243 0 895600 -215.243 -215.243 -2.1178433e-05 0.017699815 -0.020385821 0.0026224711 -215.243 0 895700 -215.243 -215.243 -1.2406692e-06 -1.0745517e-05 5.5717669e-06 1.4517429e-06 -215.243 0 895800 -215.243 -215.243 3.5340765e-07 1.3602325e-06 1.2426041e-06 -1.5426136e-06 -215.243 0 895900 -215.243 -215.243 1.3504386e-08 9.8058253e-08 -1.3617043e-07 7.8625335e-08 -215.243 0 896000 -215.243 -215.243 -4.4701728e-11 8.6897933e-11 -1.6620403e-10 -5.4799082e-11 -215.243 0 896069 -215.243 -215.243 -6.1416272e-11 -2.3841943e-10 4.3797693e-10 -3.8380632e-10 -215.243 0 Loop time of 34.5042 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.242639952 -215.243003106 -215.243003106 Force two-norm initial, final = 0.405778 2.1972e-12 Force max component initial, final = 0.293836 1.36241e-12 Final line search alpha, max atom move = 1 1.36241e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.171 | 32.171 | 32.171 | 0.0 | 93.24 Neigh | 0.34503 | 0.34503 | 0.34503 | 0.0 | 1.00 Comm | 0.52566 | 0.52566 | 0.52566 | 0.0 | 1.52 Output | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.00 Modify | 0.018731 | 0.018731 | 0.018731 | 0.0 | 0.05 Other | | 1.444 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74206 ave 74206 max 74206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74206 Ave neighs/atom = 639.707 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896069 -215.21699 -215.21699 11.016468 -86.070843 59.997001 59.123247 -215.21699 0 896100 -215.21734 -215.21734 3.52812 2.6149057 0.20119081 7.7682634 -215.21734 0 896200 -215.21736 -215.21736 -0.81556564 0.64364049 -3.367559 0.27722156 -215.21736 0 896300 -215.21736 -215.21736 0.20550531 0.056367395 -0.064436562 0.62458508 -215.21736 0 896400 -215.21736 -215.21736 0.3341239 0.60174849 0.6902306 -0.28960739 -215.21736 0 896500 -215.21736 -215.21736 -0.0065477582 -0.018588994 0.0018280723 -0.0028823527 -215.21736 0 896600 -215.21736 -215.21736 -0.00078736418 0.0040357907 0.0025918636 -0.0089897469 -215.21736 0 896700 -215.21736 -215.21736 -5.9143765e-05 -5.1141648e-05 -0.0001027622 -2.3527451e-05 -215.21736 0 896800 -215.21736 -215.21736 -1.1806655e-09 -3.4446086e-08 1.0555961e-08 2.0348129e-08 -215.21736 0 896900 -215.21736 -215.21736 -1.5182811e-08 -4.7893526e-08 -1.3176272e-09 3.662721e-09 -215.21736 0 897000 -215.21736 -215.21736 -2.8677957e-09 -1.8333548e-09 -3.3488778e-09 -3.4211544e-09 -215.21736 0 897093 -215.21736 -215.21736 7.1411005e-09 1.0325939e-08 1.356544e-08 -2.4680781e-09 -215.21736 0 Loop time of 41.6439 on 1 procs for 1024 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.21699131 -215.217364097 -215.217364097 Force two-norm initial, final = 0.376878 5.76812e-11 Force max component initial, final = 0.26782 4.22028e-11 Final line search alpha, max atom move = 1 4.22028e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.709 | 38.709 | 38.709 | 0.0 | 92.95 Neigh | 0.48008 | 0.48008 | 0.48008 | 0.0 | 1.15 Comm | 0.74168 | 0.74168 | 0.74168 | 0.0 | 1.78 Output | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.00 Modify | 0.0028017 | 0.0028017 | 0.0028017 | 0.0 | 0.01 Other | | 1.709 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73950 ave 73950 max 73950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73950 Ave neighs/atom = 637.5 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 : 897093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897093 -215.19333 -215.19333 10.493312 -72.363204 48.729269 55.113871 -215.19333 0 897100 -215.19354 -215.19354 1.1501814 0.57033554 -3.2757382 6.155947 -215.19354 0 897200 -215.19364 -215.19364 -0.49669295 -1.0096185 -0.65044045 0.16998007 -215.19364 0 897300 -215.19364 -215.19364 -0.21287083 -0.13621182 -0.77195926 0.2695586 -215.19364 0 897400 -215.19364 -215.19364 -0.14991418 -0.34603424 -0.078640617 -0.025067697 -215.19364 0 897500 -215.19364 -215.19364 -0.0017030302 -0.0039430719 -0.0042985725 0.0031325538 -215.19364 0 897600 -215.19364 -215.19364 -0.00038349301 -0.001044759 0.000343297 -0.00044901704 -215.19364 0 897700 -215.19364 -215.19364 -1.8116992e-05 -8.7637413e-05 1.3546917e-05 1.973952e-05 -215.19364 0 897800 -215.19364 -215.19364 -1.518863e-07 -1.4250747e-07 -1.5004121e-07 -1.6311021e-07 -215.19364 0 897900 -215.19364 -215.19364 4.5717628e-08 5.1149762e-08 2.0979389e-08 6.5023734e-08 -215.19364 0 897972 -215.19364 -215.19364 1.0952979e-09 2.0350075e-09 1.1855823e-09 6.5303959e-11 -215.19364 0 Loop time of 35.9244 on 1 procs for 879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.193331763 -215.193638085 -215.193638085 Force two-norm initial, final = 0.323257 1.54917e-11 Force max component initial, final = 0.225182 6.33485e-12 Final line search alpha, max atom move = 1 6.33485e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.977 | 32.977 | 32.977 | 0.0 | 91.80 Neigh | 0.56905 | 0.56905 | 0.56905 | 0.0 | 1.58 Comm | 0.6737 | 0.6737 | 0.6737 | 0.0 | 1.88 Output | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.00 Modify | 0.039192 | 0.039192 | 0.039192 | 0.0 | 0.11 Other | | 1.665 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74178 ave 74178 max 74178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74178 Ave neighs/atom = 639.466 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897972 -215.17429 -215.17429 8.3484637 -54.981763 35.888938 44.138216 -215.17429 0 898000 -215.17447 -215.17447 1.9812026 -1.3855618 4.8227097 2.5064598 -215.17447 0 898100 -215.17448 -215.17448 0.27297481 0.24024011 0.52526754 0.053416779 -215.17448 0 898200 -215.17448 -215.17448 0.22268122 0.42002816 0.051626346 0.19638917 -215.17448 0 898300 -215.17448 -215.17448 0.11398905 0.078347932 0.18796452 0.075654691 -215.17448 0 898400 -215.17448 -215.17448 0.0068256821 0.073860375 -0.07958781 0.026204481 -215.17448 0 898500 -215.17448 -215.17448 0.00040132156 0.023710143 0.026305781 -0.04881196 -215.17448 0 898600 -215.17448 -215.17448 -0.00016807336 -0.0012850999 0.0008824045 -0.00010152466 -215.17448 0 898700 -215.17448 -215.17448 0.00016052139 0.0016426209 -0.00049310669 -0.00066795004 -215.17448 0 898800 -215.17448 -215.17448 -4.5801753e-08 -1.8067418e-07 2.5624067e-08 1.7644851e-08 -215.17448 0 898900 -215.17448 -215.17448 -2.7605718e-09 2.917953e-09 1.0090253e-08 -2.1289922e-08 -215.17448 0 899000 -215.17448 -215.17448 1.2734691e-09 1.0380837e-09 1.0962652e-09 1.6860582e-09 -215.17448 0 899008 -215.17448 -215.17448 2.4943258e-09 2.5686787e-09 2.6843561e-09 2.2299425e-09 -215.17448 0 Loop time of 42.0591 on 1 procs for 1036 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.174285175 -215.174480233 -215.174480233 Force two-norm initial, final = 0.248035 1.35719e-11 Force max component initial, final = 0.171105 8.35308e-12 Final line search alpha, max atom move = 1 8.35308e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.015 | 39.015 | 39.015 | 0.0 | 92.76 Neigh | 0.33779 | 0.33779 | 0.33779 | 0.0 | 0.80 Comm | 0.79573 | 0.79573 | 0.79573 | 0.0 | 1.89 Output | 0.05775 | 0.05775 | 0.05775 | 0.0 | 0.14 Modify | 0.055853 | 0.055853 | 0.055853 | 0.0 | 0.13 Other | | 1.796 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899008 -215.16171 -215.16171 5.4024247 -35.555564 22.388932 29.373907 -215.16171 0 899100 -215.16179 -215.16179 -0.40737122 0.68278384 -0.54729991 -1.3575976 -215.16179 0 899200 -215.16179 -215.16179 -0.095828721 -0.13360078 -0.069441809 -0.084443576 -215.16179 0 899300 -215.16179 -215.16179 -0.0015021053 0.00077918831 -0.00075991577 -0.0045255885 -215.16179 0 899400 -215.16179 -215.16179 -9.953564e-05 -0.00011638927 -0.00012867945 -5.3538199e-05 -215.16179 0 899500 -215.16179 -215.16179 -1.9547619e-07 -1.6811313e-07 -5.8548839e-08 -3.597666e-07 -215.16179 0 899600 -215.16179 -215.16179 -1.8055984e-09 -2.1509294e-09 -2.3057896e-09 -9.6007626e-10 -215.16179 0 899700 -215.16179 -215.16179 3.0466549e-11 -3.6790405e-10 1.2782249e-10 3.314812e-10 -215.16179 0 899750 -215.16179 -215.16179 1.4938892e-10 4.3461141e-10 -2.4270351e-11 3.7825697e-11 -215.16179 0 Loop time of 29.8602 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.161705023 -215.161790479 -215.161790479 Force two-norm initial, final = 0.160808 1.84434e-12 Force max component initial, final = 0.110656 1.35283e-12 Final line search alpha, max atom move = 1 1.35283e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.836 | 27.836 | 27.836 | 0.0 | 93.22 Neigh | 0.18321 | 0.18321 | 0.18321 | 0.0 | 0.61 Comm | 0.71111 | 0.71111 | 0.71111 | 0.0 | 2.38 Output | 0.016727 | 0.016727 | 0.016727 | 0.0 | 0.06 Modify | 0.018329 | 0.018329 | 0.018329 | 0.0 | 0.06 Other | | 1.094 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74126 ave 74126 max 74126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74126 Ave neighs/atom = 639.017 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 : 899750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899750 -215.1567 -215.1567 1.7307772 -14.178052 8.4401392 10.930245 -215.1567 0 899800 -215.15671 -215.15671 -0.39189748 -0.68614673 -0.3021097 -0.18743599 -215.15671 0 899900 -215.15671 -215.15671 -0.30970315 -0.66026583 -0.22583857 -0.043005034 -215.15671 0 900000 -215.15672 -215.15672 0.13244203 -0.10455831 0.22085793 0.28102648 -215.15672 0 900100 -215.15672 -215.15672 0.069230266 0.085844355 0.21641753 -0.094571092 -215.15672 0 900200 -215.15672 -215.15672 0.034017105 -0.036345054 0.012686427 0.12570994 -215.15672 0 900300 -215.15672 -215.15672 -0.033252824 -0.035120936 -0.02637785 -0.038259687 -215.15672 0 900400 -215.15672 -215.15672 -0.00037163387 -0.00046403086 -0.0035645253 0.0029136546 -215.15672 0 900500 -215.15672 -215.15672 -8.5308206e-05 -7.1133621e-05 -0.00010060026 -8.4190738e-05 -215.15672 0 900600 -215.15672 -215.15672 -1.6681811e-05 -7.5083463e-06 -3.0504648e-05 -1.2032438e-05 -215.15672 0 900679 -215.15672 -215.15672 3.4656077e-07 1.9498252e-07 2.9400385e-07 5.5069594e-07 -215.15672 0 Loop time of 37.3505 on 1 procs for 929 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.15669967 -215.15671526 -215.15671526 Force two-norm initial, final = 0.0622013 2.04525e-09 Force max component initial, final = 0.0441266 1.71391e-09 Final line search alpha, max atom move = 1 1.71391e-09 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.017 | 35.017 | 35.017 | 0.0 | 93.75 Neigh | 0.11778 | 0.11778 | 0.11778 | 0.0 | 0.32 Comm | 0.58907 | 0.58907 | 0.58907 | 0.0 | 1.58 Output | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.00 Modify | 0.0025978 | 0.0025978 | 0.0025978 | 0.0 | 0.01 Other | | 1.624 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 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 : 900679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900679 -215.15969 -215.15969 -1.5471962 7.7518906 -5.400365 -6.9931144 -215.15969 0 900700 -215.15969 -215.15969 0.049091791 -0.017118436 0.19434414 -0.029950326 -215.15969 0 900800 -215.1597 -215.1597 0.10146819 0.1198451 0.45860447 -0.27404501 -215.1597 0 900900 -215.1597 -215.1597 -0.018721913 -0.024247316 -0.0091282256 -0.022790198 -215.1597 0 901000 -215.1597 -215.1597 0.0020425497 0.0018981776 0.0040142389 0.00021523279 -215.1597 0 901028 -215.1597 -215.1597 8.6289297e-05 2.2865035e-06 -7.218879e-05 0.00032877018 -215.1597 0 Loop time of 14.0911 on 1 procs for 349 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.159688386 -215.159695249 -215.159695249 Force two-norm initial, final = 0.0370344 2.65301e-06 Force max component initial, final = 0.0241266 1.02326e-06 Final line search alpha, max atom move = 1 1.02326e-06 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.121 | 13.121 | 13.121 | 0.0 | 93.11 Neigh | 0.089628 | 0.089628 | 0.089628 | 0.0 | 0.64 Comm | 0.27128 | 0.27128 | 0.27128 | 0.0 | 1.93 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.02138 | 0.02138 | 0.02138 | 0.0 | 0.15 Other | | 0.5877 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74162 ave 74162 max 74162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74162 Ave neighs/atom = 639.328 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 : 901028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901028 -215.17041 -215.17041 -4.8324647 29.297611 -19.04603 -24.748976 -215.17041 0 901100 -215.17047 -215.17047 0.097788596 1.9894734 -0.67835176 -1.0177558 -215.17047 0 901200 -215.17048 -215.17048 -0.040612625 -0.054294049 -0.02475621 -0.042787617 -215.17048 0 901300 -215.17048 -215.17048 -0.034236375 -0.02760501 -0.041492055 -0.033612059 -215.17048 0 901400 -215.17048 -215.17048 -0.00096293721 -0.00048833214 -0.0038989882 0.0014985087 -215.17048 0 901500 -215.17048 -215.17048 -1.3129188e-05 2.7706805e-05 -4.5363271e-05 -2.1731099e-05 -215.17048 0 901600 -215.17048 -215.17048 -3.8765292e-06 -9.1821215e-06 -4.6192456e-06 2.1717796e-06 -215.17048 0 901629 -215.17048 -215.17048 -3.3588706e-07 1.2544529e-07 -2.6944973e-06 1.5613908e-06 -215.17048 0 Loop time of 24.4022 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.170414329 -215.170475199 -215.170475199 Force two-norm initial, final = 0.134332 9.76268e-09 Force max component initial, final = 0.0911836 8.38651e-09 Final line search alpha, max atom move = 1 8.38651e-09 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.863 | 22.863 | 22.863 | 0.0 | 93.69 Neigh | 0.21099 | 0.21099 | 0.21099 | 0.0 | 0.86 Comm | 0.50046 | 0.50046 | 0.50046 | 0.0 | 2.05 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.0016398 | 0.0016398 | 0.0016398 | 0.0 | 0.01 Other | | 0.8256 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901629 -215.18792 -215.18792 -7.9834308 49.143248 -32.318118 -40.775422 -215.18792 0 901700 -215.18807 -215.18807 1.2389518 1.4469299 2.541831 -0.27190539 -215.18807 0 901800 -215.18807 -215.18807 0.60323959 0.48587682 0.042138045 1.2817039 -215.18807 0 901900 -215.18808 -215.18808 0.0785968 0.36426066 -0.33542054 0.20695028 -215.18808 0 902000 -215.18808 -215.18808 -0.72046266 -0.8936233 -1.1764265 -0.09133822 -215.18808 0 902100 -215.18808 -215.18808 0.051900285 -0.0066288282 0.076182062 0.086147622 -215.18808 0 902200 -215.18808 -215.18808 0.025266095 0.02545741 0.018090036 0.03225084 -215.18808 0 902300 -215.18808 -215.18808 0.011773487 0.015090164 0.010133139 0.010097158 -215.18808 0 902400 -215.18808 -215.18808 -5.5906825e-05 -5.6943089e-05 -5.4395526e-05 -5.6381859e-05 -215.18808 0 902500 -215.18808 -215.18808 5.4308692e-08 9.2796822e-08 1.3991988e-08 5.6137266e-08 -215.18808 0 902574 -215.18808 -215.18808 1.6315441e-08 9.1404821e-09 1.2479028e-08 2.7326813e-08 -215.18808 0 Loop time of 38.3807 on 1 procs for 945 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.187915202 -215.188076839 -215.188076839 Force two-norm initial, final = 0.224381 9.78469e-11 Force max component initial, final = 0.152945 8.50526e-11 Final line search alpha, max atom move = 1 8.50526e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.499 | 35.499 | 35.499 | 0.0 | 92.49 Neigh | 0.29638 | 0.29638 | 0.29638 | 0.0 | 0.77 Comm | 0.70273 | 0.70273 | 0.70273 | 0.0 | 1.83 Output | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.00 Modify | 0.0026176 | 0.0026176 | 0.0026176 | 0.0 | 0.01 Other | | 1.879 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74158 ave 74158 max 74158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74158 Ave neighs/atom = 639.293 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902574 -215.21052 -215.21052 -9.711093 66.646784 -44.88615 -50.893913 -215.21052 0 902600 -215.21077 -215.21077 -2.2771992 -7.7318748 2.1121308 -1.2118536 -215.21077 0 902700 -215.21079 -215.21079 -0.63521321 -0.13156703 -1.6149578 -0.15911479 -215.21079 0 902800 -215.21079 -215.21079 0.0049808172 0.0085812094 0.011668534 -0.0053072916 -215.21079 0 902900 -215.21079 -215.21079 0.0033079576 0.0022068979 0.0011508141 0.0065661607 -215.21079 0 903000 -215.21079 -215.21079 6.839082e-07 -2.3933947e-05 2.7778525e-05 -1.7928539e-06 -215.21079 0 903019 -215.21079 -215.21079 1.9664618e-07 1.5680588e-07 2.2778665e-07 2.0534599e-07 -215.21079 0 Loop time of 18.3242 on 1 procs for 445 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 = -215.210524716 -215.210794887 -215.210794887 Force two-norm initial, final = 0.298033 6.02469e-09 Force max component initial, final = 0.207409 1.39295e-09 Final line search alpha, max atom move = 0.5 6.96476e-10 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.828 | 16.828 | 16.828 | 0.0 | 91.84 Neigh | 0.39741 | 0.39741 | 0.39741 | 0.0 | 2.17 Comm | 0.36295 | 0.36295 | 0.36295 | 0.0 | 1.98 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.021652 | 0.021652 | 0.021652 | 0.0 | 0.12 Other | | 0.7136 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903019 -215.23582 -215.23582 -10.788773 80.797429 -56.166636 -56.997113 -215.23582 0 903100 -215.23617 -215.23617 0.2419362 0.10455852 0.084786534 0.53646354 -215.23617 0 903200 -215.23617 -215.23617 0.51862375 0.36076618 0.63660741 0.55849767 -215.23617 0 903300 -215.23617 -215.23617 -0.066809271 -0.016819458 -0.35535414 0.17174579 -215.23617 0 903400 -215.23617 -215.23617 0.15085162 0.14193544 0.13441106 0.17620836 -215.23617 0 903500 -215.23617 -215.23617 0.046416458 0.092166781 0.019663276 0.027419317 -215.23617 0 903600 -215.23617 -215.23617 0.030520751 0.0039711562 0.024222104 0.063368992 -215.23617 0 903700 -215.23617 -215.23617 0.045287262 0.05369093 0.069872575 0.012298282 -215.23617 0 903800 -215.23617 -215.23617 -0.0035412739 -0.0041563626 -0.0037363715 -0.0027310876 -215.23617 0 903843 -215.23617 -215.23617 0.00042875229 0.0040645798 -0.00056842915 -0.0022098937 -215.23617 0 Loop time of 33.742 on 1 procs for 824 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.235823075 -215.236174366 -215.236174366 Force two-norm initial, final = 0.355983 1.50775e-05 Force max component initial, final = 0.251431 1.26434e-05 Final line search alpha, max atom move = 1 1.26434e-05 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.38 | 31.38 | 31.38 | 0.0 | 93.00 Neigh | 0.50383 | 0.50383 | 0.50383 | 0.0 | 1.49 Comm | 0.45107 | 0.45107 | 0.45107 | 0.0 | 1.34 Output | 0.02083 | 0.02083 | 0.02083 | 0.0 | 0.06 Modify | 0.022753 | 0.022753 | 0.022753 | 0.0 | 0.07 Other | | 1.363 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74174 ave 74174 max 74174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74174 Ave neighs/atom = 639.431 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903843 -215.26067 -215.26067 -10.408267 90.363723 -65.945082 -55.643443 -215.26067 0 903900 -215.26103 -215.26103 0.68258249 1.1567857 -0.011943512 0.90290528 -215.26103 0 904000 -215.26104 -215.26104 0.30227147 -0.036416914 0.88181867 0.06141265 -215.26104 0 904100 -215.26104 -215.26104 0.14588177 0.01968382 0.0092411339 0.40872035 -215.26104 0 904200 -215.26104 -215.26104 0.011342537 0.080273774 0.022443952 -0.068690117 -215.26104 0 904300 -215.26104 -215.26104 0.0044836686 -0.0022982482 -0.0019018344 0.017651089 -215.26104 0 904400 -215.26104 -215.26104 0.0010829995 0.0071219634 0.0073555878 -0.011228553 -215.26104 0 904500 -215.26104 -215.26104 0.00052171438 -0.0042705946 0.0020986413 0.0037370965 -215.26104 0 904600 -215.26104 -215.26104 -6.2497558e-05 -6.6335053e-06 -6.7691389e-06 -0.00017409003 -215.26104 0 904615 -215.26104 -215.26104 9.3964166e-07 7.0541004e-06 -5.9732504e-06 1.738075e-06 -215.26104 0 Loop time of 31.6162 on 1 procs for 772 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 = -215.26067429 -215.261037266 -215.261037266 Force two-norm initial, final = 0.390623 4.66398e-08 Force max component initial, final = 0.281181 2.19401e-08 Final line search alpha, max atom move = 0.5 1.097e-08 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.362 | 29.362 | 29.362 | 0.0 | 92.87 Neigh | 0.57232 | 0.57232 | 0.57232 | 0.0 | 1.81 Comm | 0.4612 | 0.4612 | 0.4612 | 0.0 | 1.46 Output | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.00 Modify | 0.018357 | 0.018357 | 0.018357 | 0.0 | 0.06 Other | | 1.202 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904615 -215.28136 -215.28136 -8.6230168 93.851088 -73.875691 -45.844446 -215.28136 0 904700 -215.28165 -215.28165 -0.33071397 0.47780453 -1.9357689 0.46582248 -215.28165 0 904800 -215.28165 -215.28165 -0.20041277 -0.24599303 -0.24790429 -0.107341 -215.28165 0 904900 -215.28165 -215.28165 -0.20511347 0.23894522 -0.43817979 -0.41610585 -215.28165 0 905000 -215.28165 -215.28165 0.014303637 0.17290451 -0.097878323 -0.032115281 -215.28165 0 905100 -215.28165 -215.28165 0.00089550604 0.004907714 -0.012975562 0.010754366 -215.28165 0 905200 -215.28165 -215.28165 0.001028053 0.0011145616 0.00059263433 0.0013769629 -215.28165 0 905300 -215.28165 -215.28165 2.900379e-05 2.3563013e-05 8.3662333e-06 5.5082126e-05 -215.28165 0 905400 -215.28165 -215.28165 7.5531973e-08 5.9601903e-08 1.9454612e-07 -2.7552102e-08 -215.28165 0 905500 -215.28165 -215.28165 5.35138e-09 8.3191851e-09 7.5602501e-09 1.7470476e-10 -215.28165 0 905594 -215.28165 -215.28165 6.0600662e-09 5.5477689e-09 -7.3553838e-09 1.9987813e-08 -215.28165 0 Loop time of 39.5964 on 1 procs for 979 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.281357359 -215.281650309 -215.281650309 Force two-norm initial, final = 0.399316 6.89212e-11 Force max component initial, final = 0.292014 6.21966e-11 Final line search alpha, max atom move = 1 6.21966e-11 Iterations, force evaluations = 979 1957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.973 | 36.973 | 36.973 | 0.0 | 93.38 Neigh | 0.28378 | 0.28378 | 0.28378 | 0.0 | 0.72 Comm | 0.68099 | 0.68099 | 0.68099 | 0.0 | 1.72 Output | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.00 Modify | 0.023185 | 0.023185 | 0.023185 | 0.0 | 0.06 Other | | 1.635 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74322 ave 74322 max 74322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74322 Ave neighs/atom = 640.707 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 : 905594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905594 -215.29379 -215.29379 -5.1532827 91.210569 -79.10762 -27.562798 -215.29379 0 905600 -215.29394 -215.29394 -1.5114383 0.39189256 -3.9420064 -0.98420103 -215.29394 0 905700 -215.29397 -215.29397 0.48897465 0.058140233 1.3922701 0.01651363 -215.29397 0 905800 -215.29397 -215.29397 0.0055412905 0.0011604907 0.021749423 -0.0062860419 -215.29397 0 905900 -215.29397 -215.29397 -0.0099374996 -0.014791079 -0.015377315 0.00035589442 -215.29397 0 906000 -215.29397 -215.29397 -0.00018400286 -0.00021032667 -0.00021346848 -0.00012821342 -215.29397 0 906100 -215.29397 -215.29397 -4.9187171e-08 1.7741894e-07 -4.793062e-07 1.5432575e-07 -215.29397 0 906200 -215.29397 -215.29397 1.8152401e-09 4.2942378e-10 1.7368918e-09 3.2794046e-09 -215.29397 0 906209 -215.29397 -215.29397 1.3214347e-10 -4.3060393e-10 -3.8650556e-11 8.6568488e-10 -215.29397 0 Loop time of 24.9888 on 1 procs for 615 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.293792789 -215.293969525 -215.293969525 Force two-norm initial, final = 0.3858 5.95078e-12 Force max component initial, final = 0.283783 2.69355e-12 Final line search alpha, max atom move = 1 2.69355e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.535 | 23.535 | 23.535 | 0.0 | 94.18 Neigh | 0.22074 | 0.22074 | 0.22074 | 0.0 | 0.88 Comm | 0.27414 | 0.27414 | 0.27414 | 0.0 | 1.10 Output | 0.020789 | 0.020789 | 0.020789 | 0.0 | 0.08 Modify | 0.02198 | 0.02198 | 0.02198 | 0.0 | 0.09 Other | | 0.9158 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 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 : 906209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906209 -215.29403 -215.29403 0.31980779 82.416397 -81.382764 -0.074209678 -215.29403 0 906300 -215.29413 -215.29413 -0.10812617 -0.22038475 -0.073179585 -0.03081417 -215.29413 0 906400 -215.29413 -215.29413 -0.0047080061 -0.011430396 -0.013436741 0.010743119 -215.29413 0 906500 -215.29413 -215.29413 0.1189004 0.1456497 0.050195285 0.1608562 -215.29413 0 906600 -215.29413 -215.29413 0.067303251 0.073803215 0.075474083 0.052632457 -215.29413 0 906700 -215.29413 -215.29413 0.00097253074 0.0030834166 -0.0027447476 0.0025789232 -215.29413 0 906794 -215.29413 -215.29413 -0.0001723504 0.00034766685 -0.00051315489 -0.00035156316 -215.29413 0 Loop time of 23.6259 on 1 procs for 585 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.294029209 -215.294130889 -215.294130889 Force two-norm initial, final = 0.360409 2.22639e-06 Force max component initial, final = 0.256414 1.59712e-06 Final line search alpha, max atom move = 1 1.59712e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.203 | 22.203 | 22.203 | 0.0 | 93.98 Neigh | 0.069253 | 0.069253 | 0.069253 | 0.0 | 0.29 Comm | 0.38245 | 0.38245 | 0.38245 | 0.0 | 1.62 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.0016079 | 0.0016079 | 0.0016079 | 0.0 | 0.01 Other | | 0.9689 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74718 ave 74718 max 74718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74718 Ave neighs/atom = 644.121 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 : 906794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906794 -215.27886 -215.27886 6.2079786 65.513937 -81.114272 34.224271 -215.27886 0 906800 -215.27901 -215.27901 -1.0206656 6.9487282 -5.4482175 -4.5625075 -215.27901 0 906900 -215.27905 -215.27905 -0.1592668 1.3265371 -0.9999446 -0.80439287 -215.27905 0 907000 -215.27905 -215.27905 -0.10303513 0.12875227 -0.17988836 -0.25796931 -215.27905 0 907100 -215.27905 -215.27905 0.22502554 0.7210139 0.093041589 -0.13897888 -215.27905 0 907200 -215.27905 -215.27905 0.0019525644 -0.043150378 0.019524587 0.029483484 -215.27905 0 907300 -215.27905 -215.27905 0.010549403 0.011182918 0.014680198 0.0057850926 -215.27905 0 907400 -215.27905 -215.27905 0.00015734444 0.00026351345 -0.00013958897 0.00034810885 -215.27905 0 907500 -215.27905 -215.27905 -7.1484183e-07 -5.804562e-07 -7.5712456e-07 -8.0694473e-07 -215.27905 0 907600 -215.27905 -215.27905 7.4019051e-07 2.7534721e-06 -5.9559151e-07 6.2690891e-08 -215.27905 0 907673 -215.27905 -215.27905 -5.610692e-08 -1.3310371e-07 6.8856724e-09 -4.2102727e-08 -215.27905 0 Loop time of 35.7492 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.278864132 -215.279054919 -215.279054919 Force two-norm initial, final = 0.342317 4.88011e-10 Force max component initial, final = 0.252363 4.14008e-10 Final line search alpha, max atom move = 1 4.14008e-10 Iterations, force evaluations = 879 1757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.281 | 33.281 | 33.281 | 0.0 | 93.10 Neigh | 0.32123 | 0.32123 | 0.32123 | 0.0 | 0.90 Comm | 0.49951 | 0.49951 | 0.49951 | 0.0 | 1.40 Output | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.00 Modify | 0.0024309 | 0.0024309 | 0.0024309 | 0.0 | 0.01 Other | | 1.644 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 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 : 907673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907673 -215.24655 -215.24655 13.52299 44.580782 -77.514393 73.50258 -215.24655 0 907700 -215.24703 -215.24703 0.17371595 -2.1746395 0.80379944 1.8919879 -215.24703 0 907800 -215.24709 -215.24709 -0.3510115 -0.38446593 -0.58173382 -0.086834759 -215.24709 0 907900 -215.24709 -215.24709 0.26506029 0.60171675 0.22365176 -0.030187644 -215.24709 0 908000 -215.24709 -215.24709 0.028726895 -0.15021116 -0.064842886 0.30123473 -215.24709 0 908100 -215.24709 -215.24709 0.048352042 0.10182482 0.011851982 0.031379327 -215.24709 0 908200 -215.24709 -215.24709 6.4140136e-05 3.5919648e-05 0.00014276391 1.3736848e-05 -215.24709 0 908207 -215.24709 -215.24709 -0.00010843105 -0.00048543853 -0.0002554467 0.00041559208 -215.24709 0 Loop time of 22.5376 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.246546262 -215.247092109 -215.247092109 Force two-norm initial, final = 0.363748 2.66465e-06 Force max component initial, final = 0.241172 1.5102e-06 Final line search alpha, max atom move = 1 1.5102e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.319 | 20.319 | 20.319 | 0.0 | 90.16 Neigh | 0.89676 | 0.89676 | 0.89676 | 0.0 | 3.98 Comm | 0.44478 | 0.44478 | 0.44478 | 0.0 | 1.97 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.0014589 | 0.0014589 | 0.0014589 | 0.0 | 0.01 Other | | 0.8748 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908207 -215.19722 -215.19722 21.122875 20.414567 -71.077198 114.03125 -215.19722 0 908300 -215.19838 -215.19838 -0.040362507 -4.580565 -0.20705393 4.6665314 -215.19838 0 908400 -215.1984 -215.1984 0.86442034 -0.20912291 -1.5960821 4.398466 -215.1984 0 908500 -215.1984 -215.1984 -0.00048928476 -0.04984065 -0.18635236 0.23472516 -215.1984 0 908600 -215.1984 -215.1984 -0.0061067417 0.0037423703 -0.019934122 -0.0021284732 -215.1984 0 908700 -215.1984 -215.1984 -4.9657882e-06 0.00014460919 -0.00013783952 -2.166704e-05 -215.1984 0 908800 -215.1984 -215.1984 -7.7031611e-11 -2.1108049e-09 9.1109336e-10 9.6861673e-10 -215.1984 0 908900 -215.1984 -215.1984 -1.65299e-08 -3.0278785e-08 -8.0396303e-09 -1.1271285e-08 -215.1984 0 909000 -215.1984 -215.1984 1.064646e-10 9.643231e-10 2.1972581e-10 -8.6465512e-10 -215.1984 0 909006 -215.1984 -215.1984 -2.0550324e-10 -2.7756964e-11 -5.8117413e-10 -7.5786413e-12 -215.1984 0 Loop time of 32.9716 on 1 procs for 799 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.197224866 -215.198396159 -215.198396159 Force two-norm initial, final = 0.430064 1.97014e-12 Force max component initial, final = 0.354817 1.80907e-12 Final line search alpha, max atom move = 1 1.80907e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.413 | 30.413 | 30.413 | 0.0 | 92.24 Neigh | 0.686 | 0.686 | 0.686 | 0.0 | 2.08 Comm | 0.50882 | 0.50882 | 0.50882 | 0.0 | 1.54 Output | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.00 Modify | 0.0021834 | 0.0021834 | 0.0021834 | 0.0 | 0.01 Other | | 1.361 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909006 -215.13297 -215.13297 27.993914 -4.8131382 -63.004307 151.79919 -215.13297 0 909100 -215.13489 -215.13489 1.732672 2.311095 3.6099838 -0.72306266 -215.13489 0 909200 -215.13492 -215.13492 -0.97009832 -0.96383833 -2.1943908 0.24793416 -215.13492 0 909300 -215.13493 -215.13493 -1.0011696 0.42183889 -1.529244 -1.8961038 -215.13493 0 909400 -215.13493 -215.13493 0.56030211 0.30267284 1.2891876 0.089045843 -215.13493 0 909500 -215.13493 -215.13493 -0.047594662 -0.012035255 -0.092645668 -0.038103063 -215.13493 0 909600 -215.13493 -215.13493 0.013721387 -0.015617946 -0.034530108 0.091312217 -215.13493 0 909700 -215.13493 -215.13493 0.021219142 0.059535912 -0.013284659 0.017406174 -215.13493 0 909800 -215.13493 -215.13493 1.5038966e-05 0.0013170073 -9.6207501e-07 -0.0012709284 -215.13493 0 909900 -215.13493 -215.13493 -5.915391e-08 5.7462305e-07 -6.5219069e-07 -9.9894087e-08 -215.13493 0 909951 -215.13493 -215.13493 2.54343e-08 -8.5696176e-07 -8.1882467e-08 1.0151471e-06 -215.13493 0 Loop time of 39.2312 on 1 procs for 945 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.132970478 -215.134931171 -215.134931171 Force two-norm initial, final = 0.521919 4.17036e-09 Force max component initial, final = 0.472396 3.15834e-09 Final line search alpha, max atom move = 1 3.15834e-09 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.898 | 35.898 | 35.898 | 0.0 | 91.50 Neigh | 1.2295 | 1.2295 | 1.2295 | 0.0 | 3.13 Comm | 0.60989 | 0.60989 | 0.60989 | 0.0 | 1.55 Output | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.00 Modify | 0.0025368 | 0.0025368 | 0.0025368 | 0.0 | 0.01 Other | | 1.491 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 102 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909951 -215.05734 -215.05734 33.6651 -28.124051 -54.097046 183.2164 -215.05734 0 910000 -215.05993 -215.05993 -0.20616102 1.7052942 -1.2863543 -1.037423 -215.05993 0 910100 -215.06006 -215.06006 -1.3701274 -0.53992523 -1.4713085 -2.0991484 -215.06006 0 910200 -215.06006 -215.06006 0.30283408 -0.42116568 0.5431779 0.78649001 -215.06006 0 910300 -215.06006 -215.06006 -0.10105228 0.37100421 -0.7867169 0.11255584 -215.06006 0 910400 -215.06006 -215.06006 -0.002046681 -0.07517269 -0.031563549 0.1005962 -215.06006 0 910500 -215.06006 -215.06006 0.053950902 -0.019701831 0.057333541 0.124221 -215.06006 0 910600 -215.06006 -215.06006 0.0055412142 0.0070658877 0.021635734 -0.012077979 -215.06006 0 910700 -215.06006 -215.06006 -0.002197393 0.02364863 -0.04147766 0.011236851 -215.06006 0 910800 -215.06006 -215.06006 -2.3281437e-06 1.4120063e-05 6.861302e-06 -2.7965796e-05 -215.06006 0 910900 -215.06006 -215.06006 8.5429063e-08 -3.7242255e-07 -2.6739281e-07 8.9610254e-07 -215.06006 0 911000 -215.06006 -215.06006 -3.8825475e-09 -2.2367022e-08 2.9191123e-09 7.8002673e-09 -215.06006 0 911100 -215.06006 -215.06006 -7.5734924e-10 -2.7906162e-10 -6.8282754e-10 -1.3101586e-09 -215.06006 0 911193 -215.06006 -215.06006 -2.6837191e-10 -1.5469164e-09 -1.3980849e-10 8.8160916e-10 -215.06006 0 Loop time of 51.6174 on 1 procs for 1242 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.05733656 -215.060064698 -215.060064698 Force two-norm initial, final = 0.613375 5.71818e-12 Force max component initial, final = 0.570265 4.8166e-12 Final line search alpha, max atom move = 1 4.8166e-12 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.26 | 47.26 | 47.26 | 0.0 | 91.56 Neigh | 1.5565 | 1.5565 | 1.5565 | 0.0 | 3.02 Comm | 0.79526 | 0.79526 | 0.79526 | 0.0 | 1.54 Output | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.00 Modify | 0.0035067 | 0.0035067 | 0.0035067 | 0.0 | 0.01 Other | | 2.001 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 134 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911193 -214.97466 -214.97466 36.94913 -47.865793 -45.19337 203.90655 -214.97466 0 911200 -214.97679 -214.97679 12.284017 -3.0490222 -3.9563809 43.857455 -214.97679 0 911300 -214.97792 -214.97792 -1.2833059 -0.98401256 -0.95904816 -1.906857 -214.97792 0 911400 -214.97793 -214.97793 0.12691761 0.85335831 -0.54649333 0.073887842 -214.97793 0 911500 -214.97793 -214.97793 0.0013290258 0.14623331 0.15429766 -0.29654388 -214.97793 0 911600 -214.97793 -214.97793 -0.096308181 -0.18617441 -0.10809502 0.0053448876 -214.97793 0 911700 -214.97793 -214.97793 -0.018951766 -0.032472436 -0.0012419138 -0.023140949 -214.97793 0 911800 -214.97793 -214.97793 5.9958078e-05 -0.0059325216 0.0015540292 0.0045583666 -214.97793 0 911808 -214.97793 -214.97793 0.0024063691 0.010002964 0.00014386822 -0.0029277247 -214.97793 0 Loop time of 25.9283 on 1 procs for 615 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.974655238 -214.977930094 -214.977930094 Force two-norm initial, final = 0.680704 3.31739e-05 Force max component initial, final = 0.634803 3.11559e-05 Final line search alpha, max atom move = 1 3.11559e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.246 | 23.246 | 23.246 | 0.0 | 89.66 Neigh | 1.2074 | 1.2074 | 1.2074 | 0.0 | 4.66 Comm | 0.43991 | 0.43991 | 0.43991 | 0.0 | 1.70 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.021931 | 0.021931 | 0.021931 | 0.0 | 0.08 Other | | 1.012 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 100 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911808 -214.88928 -214.88928 39.174513 -61.869102 -36.82795 216.22059 -214.88928 0 911900 -214.89277 -214.89277 0.53870189 -0.85937142 -0.97899684 3.4544739 -214.89277 0 912000 -214.89281 -214.89281 0.46878985 0.45307976 0.11142259 0.84186721 -214.89281 0 912100 -214.89281 -214.89281 -0.0090357436 0.2482381 0.023200126 -0.29854545 -214.89281 0 912200 -214.89281 -214.89281 0.0071456727 0.0024464673 0.038142328 -0.019151777 -214.89281 0 912300 -214.89281 -214.89281 0.01005613 0.0098922332 0.021481798 -0.0012056405 -214.89281 0 912400 -214.89281 -214.89281 0.006876304 -0.087547918 0.090970141 0.017206689 -214.89281 0 912500 -214.89281 -214.89281 0.0068347651 0.01754277 -0.026177972 0.029139497 -214.89281 0 912600 -214.89281 -214.89281 0.0047085081 0.0026696209 0.004974033 0.0064818704 -214.89281 0 912632 -214.89281 -214.89281 0.00012841954 -0.00010523558 2.7409426e-05 0.00046308478 -214.89281 0 Loop time of 34.106 on 1 procs for 824 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.889281713 -214.892812875 -214.892812875 Force two-norm initial, final = 0.723645 2.01613e-06 Force max component initial, final = 0.673308 1.44166e-06 Final line search alpha, max atom move = 1 1.44166e-06 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.556 | 31.556 | 31.556 | 0.0 | 92.52 Neigh | 0.93213 | 0.93213 | 0.93213 | 0.0 | 2.73 Comm | 0.57398 | 0.57398 | 0.57398 | 0.0 | 1.68 Output | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.00 Modify | 0.038931 | 0.038931 | 0.038931 | 0.0 | 0.11 Other | | 1.005 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75042 ave 75042 max 75042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75042 Ave neighs/atom = 646.914 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912632 -214.80522 -214.80522 38.372719 -71.309205 -29.499792 215.92715 -214.80522 0 912700 -214.80859 -214.80859 -2.1843341 -2.9831292 -1.663597 -1.9062762 -214.80859 0 912800 -214.80866 -214.80866 0.049395527 0.050124663 -0.0057463219 0.10380824 -214.80866 0 912900 -214.80866 -214.80866 -0.011383615 -0.052350698 0.041168844 -0.022968992 -214.80866 0 913000 -214.80866 -214.80866 -0.11753865 0.044722139 -0.18781908 -0.209519 -214.80866 0 913100 -214.80866 -214.80866 -0.0061783355 0.0010020358 -0.022086396 0.0025493537 -214.80866 0 913200 -214.80866 -214.80866 -0.0048183884 -0.002089341 -0.0065199754 -0.0058458488 -214.80866 0 913300 -214.80866 -214.80866 -0.0081031864 -0.0058308675 -0.013172703 -0.0053059884 -214.80866 0 913400 -214.80866 -214.80866 -3.5471094e-05 0.00012081389 0.0001818888 -0.00040911597 -214.80866 0 913500 -214.80866 -214.80866 9.8538178e-06 -0.00026450312 -6.3522903e-05 0.00035758747 -214.80866 0 913600 -214.80866 -214.80866 1.0032379e-05 1.0219969e-05 1.0942022e-05 8.9351457e-06 -214.80866 0 913700 -214.80866 -214.80866 -7.2487899e-07 -7.5760046e-07 -1.0880084e-06 -3.2902813e-07 -214.80866 0 913800 -214.80866 -214.80866 4.1613426e-08 6.4782259e-08 1.6993463e-08 4.3064556e-08 -214.80866 0 913890 -214.80866 -214.80866 -2.3954694e-09 -3.6706176e-09 -8.2632239e-10 -2.6894683e-09 -214.80866 0 Loop time of 51.7279 on 1 procs for 1258 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.805219768 -214.808658883 -214.808658883 Force two-norm initial, final = 0.727966 1.59316e-11 Force max component initial, final = 0.672578 1.14397e-11 Final line search alpha, max atom move = 1 1.14397e-11 Iterations, force evaluations = 1258 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.644 | 47.644 | 47.644 | 0.0 | 92.10 Neigh | 1.0922 | 1.0922 | 1.0922 | 0.0 | 2.11 Comm | 0.95003 | 0.95003 | 0.95003 | 0.0 | 1.84 Output | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.00 Modify | 0.044089 | 0.044089 | 0.044089 | 0.0 | 0.09 Other | | 1.997 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74990 ave 74990 max 74990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74990 Ave neighs/atom = 646.466 Neighbor list builds = 95 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913890 -214.80186 -214.80186 3.11066 -0.37995185 -7.4818414 17.193773 -214.80186 0 913900 -214.80187 -214.80187 0.10052984 -0.24296356 -0.037785316 0.5823384 -214.80187 0 914000 -214.80188 -214.80188 -0.1264972 -0.028539741 -0.36338498 0.01243311 -214.80188 0 914100 -214.80188 -214.80188 -0.065483236 -0.038091977 -0.081402871 -0.076954861 -214.80188 0 914200 -214.80188 -214.80188 -0.031723458 -0.020893195 -0.021941527 -0.052335651 -214.80188 0 914300 -214.80188 -214.80188 0.0033794274 -0.025814242 0.016699786 0.019252738 -214.80188 0 914400 -214.80188 -214.80188 1.1386229e-05 4.6018951e-05 -5.4770667e-05 4.2910402e-05 -214.80188 0 914500 -214.80188 -214.80188 6.5224244e-07 1.5445724e-07 -4.7410428e-07 2.2763744e-06 -214.80188 0 914600 -214.80188 -214.80188 -1.6606345e-09 1.2600432e-07 -1.3064038e-07 -3.4585175e-10 -214.80188 0 914700 -214.80188 -214.80188 -3.8403151e-10 4.6658544e-09 5.5113667e-08 -6.0931616e-08 -214.80188 0 914800 -214.80188 -214.80188 -1.8566291e-08 -6.4074968e-09 -1.7716295e-08 -3.1575083e-08 -214.80188 0 914900 -214.80188 -214.80188 -4.2666204e-09 -1.8912172e-08 3.2673446e-09 2.8449664e-09 -214.80188 0 914995 -214.80188 -214.80188 -4.0418505e-09 -8.7619378e-09 4.6320389e-10 -3.8268176e-09 -214.80188 0 Loop time of 44.3608 on 1 procs for 1105 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.801856942 -214.801878959 -214.801878959 Force two-norm initial, final = 0.0594628 3.01675e-11 Force max component initial, final = 0.0535709 2.73003e-11 Final line search alpha, max atom move = 1 2.73003e-11 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.498 | 41.498 | 41.498 | 0.0 | 93.55 Neigh | 0.10132 | 0.10132 | 0.10132 | 0.0 | 0.23 Comm | 0.85113 | 0.85113 | 0.85113 | 0.0 | 1.92 Output | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.00 Modify | 0.0028853 | 0.0028853 | 0.0028853 | 0.0 | 0.01 Other | | 1.907 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74990 ave 74990 max 74990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74990 Ave neighs/atom = 646.466 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 : 914995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914995 -214.71827 -214.71827 36.962816 -74.438214 -24.352917 209.67958 -214.71827 0 915000 -214.72032 -214.72032 -27.198804 4.4264199 -52.763313 -33.259518 -214.72032 0 915100 -214.72138 -214.72138 -6.6596376 -11.040591 -7.272445 -1.6658765 -214.72138 0 915200 -214.72141 -214.72141 0.23381302 -0.63004853 1.5591557 -0.22766808 -214.72141 0 915300 -214.72141 -214.72141 -0.46987672 -1.0272645 -0.63135127 0.24898563 -214.72141 0 915400 -214.72141 -214.72141 0.013101482 0.011749357 -0.0031521553 0.030707244 -214.72141 0 915500 -214.72141 -214.72141 0.0015461649 0.0017289329 0.0017677499 0.0011418117 -214.72141 0 915600 -214.72141 -214.72141 -0.00062483002 -0.0006868131 0.00055154481 -0.0017392218 -214.72141 0 915700 -214.72141 -214.72141 -1.0744666e-05 -1.3298308e-05 -1.2034974e-05 -6.9007151e-06 -214.72141 0 915800 -214.72141 -214.72141 -0.00013394519 -0.00016081188 -0.0001800335 -6.0990197e-05 -214.72141 0 915900 -214.72141 -214.72141 7.4504088e-05 9.8036601e-05 0.00011849471 6.9809557e-06 -214.72141 0 916000 -214.72141 -214.72141 -2.7988755e-05 -0.00019111984 -0.00024165217 0.00034880575 -214.72141 0 916100 -214.72141 -214.72141 2.6602539e-06 -8.0076184e-05 -0.00017810306 0.00026616 -214.72141 0 916192 -214.72141 -214.72141 -7.9650006e-09 -1.743029e-08 4.7438335e-09 -1.1208545e-08 -214.72141 0 Loop time of 51.1841 on 1 procs for 1197 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 = -214.71826795 -214.721409215 -214.721409215 Force two-norm initial, final = 0.710373 1.14352e-10 Force max component initial, final = 0.653317 5.43384e-11 Final line search alpha, max atom move = 1 5.43384e-11 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.135 | 47.135 | 47.135 | 0.0 | 92.09 Neigh | 1.0986 | 1.0986 | 1.0986 | 0.0 | 2.15 Comm | 0.816 | 0.816 | 0.816 | 0.0 | 1.59 Output | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.00 Modify | 0.040651 | 0.040651 | 0.040651 | 0.0 | 0.08 Other | | 2.093 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74982 ave 74982 max 74982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74982 Ave neighs/atom = 646.397 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916192 -214.64562 -214.64562 33.958671 -72.518932 -18.74008 193.13502 -214.64562 0 916200 -214.64749 -214.64749 38.429243 -14.213372 103.86013 25.64097 -214.64749 0 916300 -214.64817 -214.64817 1.5238801 3.3312003 -0.029746443 1.2701863 -214.64817 0 916400 -214.6482 -214.6482 -0.41558407 0.41919367 -1.7210856 0.055139703 -214.6482 0 916500 -214.64821 -214.64821 0.59454562 -0.26970677 -0.49602196 2.5493656 -214.64821 0 916600 -214.64821 -214.64821 0.16624628 0.32483744 0.17149332 0.0024080693 -214.64821 0 916700 -214.64821 -214.64821 -0.014652928 -0.021755715 -0.0043088265 -0.017894244 -214.64821 0 916800 -214.64821 -214.64821 -0.00064773316 -0.0018687643 -0.0029924527 0.0029180176 -214.64821 0 916836 -214.64821 -214.64821 0.0027785503 0.0006513011 0.0054533564 0.0022309934 -214.64821 0 Loop time of 29.0807 on 1 procs for 644 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 = -214.64561632 -214.648213531 -214.648213531 Force two-norm initial, final = 0.657259 2.2113e-05 Force max component initial, final = 0.601935 1.69996e-05 Final line search alpha, max atom move = 1 1.69996e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.98 | 25.98 | 25.98 | 0.0 | 89.34 Neigh | 1.6149 | 1.6149 | 1.6149 | 0.0 | 5.55 Comm | 0.35562 | 0.35562 | 0.35562 | 0.0 | 1.22 Output | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.00 Modify | 0.0022459 | 0.0022459 | 0.0022459 | 0.0 | 0.01 Other | | 1.127 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 Neighbor list builds = 128 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916836 -214.58238 -214.58238 29.69144 -66.504217 -14.066607 169.64514 -214.58238 0 916900 -214.58428 -214.58428 2.0267205 0.90637416 4.6837096 0.49007776 -214.58428 0 917000 -214.58435 -214.58435 0.85859767 1.2139316 1.2766273 0.085234108 -214.58435 0 917100 -214.58435 -214.58435 0.10156194 -0.35760179 -0.29546137 0.95774896 -214.58435 0 917200 -214.58435 -214.58435 0.12272707 1.0695736 -0.90716988 0.20577747 -214.58435 0 917300 -214.58436 -214.58436 -0.0501063 -0.079992128 -0.031490729 -0.038836042 -214.58436 0 917400 -214.58436 -214.58436 0.00095021462 0.0068041806 -0.01136474 0.0074112033 -214.58436 0 917500 -214.58436 -214.58436 0.016449815 0.013520101 0.042668359 -0.0068390137 -214.58436 0 917600 -214.58436 -214.58436 0.0012296354 0.00027807033 0.0005813938 0.0028294421 -214.58436 0 917700 -214.58436 -214.58436 -6.8220175e-06 -3.4206581e-05 1.7098485e-05 -3.3579565e-06 -214.58436 0 917800 -214.58436 -214.58436 -5.3370439e-08 1.0290718e-06 2.2439131e-07 -1.4135744e-06 -214.58436 0 917900 -214.58436 -214.58436 -1.4717688e-06 -1.3374528e-06 -1.6058891e-06 -1.4719644e-06 -214.58436 0 918000 -214.58436 -214.58436 8.409194e-11 -1.1275532e-09 1.6539705e-09 -2.7414145e-10 -214.58436 0 918088 -214.58436 -214.58436 -2.8299959e-09 3.8123763e-10 2.9536596e-09 -1.1824885e-08 -214.58436 0 Loop time of 54.3068 on 1 procs for 1252 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 = -214.582381673 -214.584355701 -214.584355701 Force two-norm initial, final = 0.57978 3.98252e-11 Force max component initial, final = 0.528863 3.68583e-11 Final line search alpha, max atom move = 1 3.68583e-11 Iterations, force evaluations = 1252 2503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.194 | 50.194 | 50.194 | 0.0 | 92.43 Neigh | 1.1306 | 1.1306 | 1.1306 | 0.0 | 2.08 Comm | 1.0221 | 1.0221 | 1.0221 | 0.0 | 1.88 Output | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.00 Modify | 0.0033996 | 0.0033996 | 0.0033996 | 0.0 | 0.01 Other | | 1.956 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 Neighbor list builds = 96 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918088 -214.53003 -214.53003 24.860346 -56.616899 -10.304403 141.50234 -214.53003 0 918100 -214.53108 -214.53108 7.1337426 1.7926733 13.244777 6.3637771 -214.53108 0 918200 -214.53138 -214.53138 0.45433311 0.63096668 0.70234508 0.029687559 -214.53138 0 918300 -214.53138 -214.53138 -0.13736882 -0.61885194 -0.20990239 0.41664787 -214.53138 0 918400 -214.53138 -214.53138 -0.044873738 0.15592556 -0.29393882 0.0033920451 -214.53138 0 918500 -214.53138 -214.53138 0.0094712604 0.031763383 -0.078520379 0.075170777 -214.53138 0 918600 -214.53138 -214.53138 8.0216838e-05 -0.0001356819 -0.00039862767 0.00077496009 -214.53138 0 918603 -214.53138 -214.53138 -5.9748572e-05 -0.00014433812 0.00045784579 -0.00049275339 -214.53138 0 Loop time of 22.5829 on 1 procs for 515 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 = -214.530025476 -214.531382558 -214.531382558 Force two-norm initial, final = 0.484579 3.18241e-06 Force max component initial, final = 0.441232 1.53633e-06 Final line search alpha, max atom move = 1 1.53633e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.755 | 20.755 | 20.755 | 0.0 | 91.91 Neigh | 0.68551 | 0.68551 | 0.68551 | 0.0 | 3.04 Comm | 0.37373 | 0.37373 | 0.37373 | 0.0 | 1.65 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0017102 | 0.0017102 | 0.0017102 | 0.0 | 0.01 Other | | 0.7663 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74634 ave 74634 max 74634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74634 Ave neighs/atom = 643.397 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 : 918603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918603 -214.48959 -214.48959 19.130682 -45.312057 -7.1595164 109.86362 -214.48959 0 918700 -214.4904 -214.4904 -0.30189629 -0.2142798 -0.3889288 -0.30248026 -214.4904 0 918800 -214.4904 -214.4904 -0.091075921 0.13156102 0.13454259 -0.53933138 -214.4904 0 918900 -214.4904 -214.4904 -0.0038426169 0.018858431 -0.048163069 0.017776788 -214.4904 0 919000 -214.4904 -214.4904 -0.0043562234 -0.002399502 -0.0015932259 -0.0090759424 -214.4904 0 919035 -214.4904 -214.4904 0.00012981199 -0.0024064646 0.0021631657 0.0006327349 -214.4904 0 Loop time of 19.1919 on 1 procs for 432 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 = -214.489592281 -214.490404918 -214.490404918 Force two-norm initial, final = 0.377635 1.03587e-05 Force max component initial, final = 0.342644 7.50747e-06 Final line search alpha, max atom move = 1 7.50747e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.476 | 17.476 | 17.476 | 0.0 | 91.06 Neigh | 0.68286 | 0.68286 | 0.68286 | 0.0 | 3.56 Comm | 0.29901 | 0.29901 | 0.29901 | 0.0 | 1.56 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.0012422 | 0.0012422 | 0.0012422 | 0.0 | 0.01 Other | | 0.7324 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74594 ave 74594 max 74594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74594 Ave neighs/atom = 643.052 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919035 -214.46178 -214.46178 13.419006 -31.244668 -4.4645814 75.966267 -214.46178 0 919100 -214.46216 -214.46216 -0.047532842 -5.7811749 1.2873153 4.3512612 -214.46216 0 919200 -214.46217 -214.46217 0.59659535 0.58575827 0.22006882 0.98395897 -214.46217 0 919300 -214.46217 -214.46217 0.50837072 0.64037258 0.54290433 0.34183525 -214.46217 0 919400 -214.46217 -214.46217 0.070293938 0.044942923 0.21285364 -0.046914749 -214.46217 0 919500 -214.46217 -214.46217 0.0046289796 0.009851555 -0.0038297732 0.0078651569 -214.46217 0 919600 -214.46217 -214.46217 0.0026746833 -0.0019394424 -0.0074984968 0.017461989 -214.46217 0 919700 -214.46217 -214.46217 -0.0010147798 -0.0017715258 0.0046159516 -0.0058887652 -214.46217 0 919800 -214.46217 -214.46217 -0.0015388837 -0.0017950258 -0.0013163484 -0.0015052768 -214.46217 0 919900 -214.46217 -214.46217 -0.00048489399 -0.00073072695 0.00056720711 -0.0012911621 -214.46217 0 919970 -214.46217 -214.46217 0.00012012292 0.00010633249 0.00013212275 0.00012191351 -214.46217 0 Loop time of 40.5105 on 1 procs for 935 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 = -214.461776456 -214.462165915 -214.462165915 Force two-norm initial, final = 0.260958 8.70777e-07 Force max component initial, final = 0.236962 4.12162e-07 Final line search alpha, max atom move = 1 4.12162e-07 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.493 | 37.493 | 37.493 | 0.0 | 92.55 Neigh | 0.70216 | 0.70216 | 0.70216 | 0.0 | 1.73 Comm | 0.58224 | 0.58224 | 0.58224 | 0.0 | 1.44 Output | 0.02094 | 0.02094 | 0.02094 | 0.0 | 0.05 Modify | 0.0026002 | 0.0026002 | 0.0026002 | 0.0 | 0.01 Other | | 1.709 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74570 ave 74570 max 74570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74570 Ave neighs/atom = 642.845 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919970 -214.44702 -214.44702 7.1116396 -16.857742 -2.3009397 40.493601 -214.44702 0 920000 -214.44713 -214.44713 0.4926173 -1.1734979 3.1294929 -0.47814306 -214.44713 0 920100 -214.44714 -214.44714 0.081548578 0.088751351 0.30731076 -0.15141638 -214.44714 0 920200 -214.44714 -214.44714 0.020377172 -0.050310009 -0.04722934 0.15867087 -214.44714 0 920300 -214.44714 -214.44714 0.091090847 0.052199142 0.10440245 0.11667095 -214.44714 0 920400 -214.44714 -214.44714 0.0017393863 0.0026956019 0.0013831831 0.0011393737 -214.44714 0 920500 -214.44714 -214.44714 1.5990849e-06 4.0507113e-06 -7.1850378e-06 7.9315811e-06 -214.44714 0 920600 -214.44714 -214.44714 -8.2968062e-06 -7.6662245e-06 -8.5250652e-06 -8.699129e-06 -214.44714 0 920700 -214.44714 -214.44714 -2.8105381e-08 -3.2100551e-08 -5.8309812e-08 6.0942181e-09 -214.44714 0 920800 -214.44714 -214.44714 -2.2751533e-10 -4.5160541e-10 -3.5011168e-10 1.1917111e-10 -214.44714 0 920887 -214.44714 -214.44714 1.0221139e-11 -3.9034716e-10 1.8504826e-10 2.3596232e-10 -214.44714 0 Loop time of 39.3358 on 1 procs for 917 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 = -214.447023532 -214.44713861 -214.44713861 Force two-norm initial, final = 0.139415 2.49445e-12 Force max component initial, final = 0.126326 1.21788e-12 Final line search alpha, max atom move = 1 1.21788e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.677 | 36.677 | 36.677 | 0.0 | 93.24 Neigh | 0.28547 | 0.28547 | 0.28547 | 0.0 | 0.73 Comm | 0.70151 | 0.70151 | 0.70151 | 0.0 | 1.78 Output | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.00 Modify | 0.023036 | 0.023036 | 0.023036 | 0.0 | 0.06 Other | | 1.649 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74598 ave 74598 max 74598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74598 Ave neighs/atom = 643.086 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 : 920887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920887 -214.44555 -214.44555 0.73216232 -1.8782239 -0.16472532 4.2394362 -214.44555 0 920900 -214.44555 -214.44555 1.2896232 0.37590979 1.5973706 1.8955892 -214.44555 0 921000 -214.44556 -214.44556 0.11795276 0.22663461 0.098740245 0.028483418 -214.44556 0 921100 -214.44556 -214.44556 -0.037210366 -0.051305884 -0.08384064 0.023515426 -214.44556 0 921200 -214.44556 -214.44556 0.060823111 -0.0049278225 0.059930453 0.1274667 -214.44556 0 921300 -214.44556 -214.44556 0.023327055 0.13059946 -0.028910564 -0.031707736 -214.44556 0 921400 -214.44556 -214.44556 0.0011120823 0.0011145466 0.0011504589 0.0010712413 -214.44556 0 921500 -214.44556 -214.44556 0.00041601729 0.00023052074 0.00093587983 8.1651308e-05 -214.44556 0 921600 -214.44556 -214.44556 -2.098046e-07 -2.1083904e-05 1.6193474e-05 4.2610158e-06 -214.44556 0 921664 -214.44556 -214.44556 5.3759178e-09 1.9348006e-07 -1.3498162e-07 -4.2370686e-08 -214.44556 0 Loop time of 33.1661 on 1 procs for 777 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 = -214.445547516 -214.445555534 -214.445555534 Force two-norm initial, final = 0.0159888 2.96234e-09 Force max component initial, final = 0.0132263 6.03633e-10 Final line search alpha, max atom move = 0.5 3.01816e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.914 | 30.914 | 30.914 | 0.0 | 93.21 Neigh | 0.097882 | 0.097882 | 0.097882 | 0.0 | 0.30 Comm | 0.6306 | 0.6306 | 0.6306 | 0.0 | 1.90 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.00 Modify | 0.022695 | 0.022695 | 0.022695 | 0.0 | 0.07 Other | | 1.5 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74578 ave 74578 max 74578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74578 Ave neighs/atom = 642.914 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 : 921664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921664 -214.45736 -214.45736 -5.5892951 12.948392 1.9089943 -31.625271 -214.45736 0 921700 -214.45743 -214.45743 -0.10509222 -0.32034953 0.82744842 -0.82237554 -214.45743 0 921800 -214.45744 -214.45744 1.7318953 2.0024055 2.8936833 0.2995972 -214.45744 0 921900 -214.45744 -214.45744 0.034274047 0.53045193 0.20049404 -0.62812382 -214.45744 0 922000 -214.45744 -214.45744 0.00085621855 0.00042360911 -0.0043584541 0.0065035006 -214.45744 0 922100 -214.45744 -214.45744 8.8359744e-05 -0.00096151779 -0.00042540077 0.0016519978 -214.45744 0 922120 -214.45744 -214.45744 0.0001936681 -0.00022118714 -9.4409415e-06 0.00081163238 -214.45744 0 Loop time of 19.7867 on 1 procs for 456 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 = -214.457363511 -214.457437298 -214.457437298 Force two-norm initial, final = 0.108718 2.74597e-06 Force max component initial, final = 0.0986662 2.53223e-06 Final line search alpha, max atom move = 1 2.53223e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.503 | 18.503 | 18.503 | 0.0 | 93.51 Neigh | 0.29072 | 0.29072 | 0.29072 | 0.0 | 1.47 Comm | 0.28341 | 0.28341 | 0.28341 | 0.0 | 1.43 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0013084 | 0.0013084 | 0.0013084 | 0.0 | 0.01 Other | | 0.7077 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74618 ave 74618 max 74618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74618 Ave neighs/atom = 643.259 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 : 922120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922120 -214.48231 -214.48231 -11.616241 27.327159 4.0538503 -66.229732 -214.48231 0 922200 -214.48261 -214.48261 0.46290214 0.40044388 0.37226801 0.61599454 -214.48261 0 922300 -214.48262 -214.48262 -0.010339689 0.015734627 0.071677834 -0.11843153 -214.48262 0 922400 -214.48262 -214.48262 -0.000223546 0.00090872869 -0.0024211129 0.00084174626 -214.48262 0 922500 -214.48262 -214.48262 9.7947729e-05 0.0001602401 -3.0247772e-05 0.00016385086 -214.48262 0 922600 -214.48262 -214.48262 -7.786288e-06 -6.492923e-06 -8.1933293e-06 -8.6726118e-06 -214.48262 0 922656 -214.48262 -214.48262 -1.8126826e-08 8.6659195e-07 5.7532925e-07 -1.4963017e-06 -214.48262 0 Loop time of 23.2899 on 1 procs for 536 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 = -214.482310952 -214.4826162 -214.4826162 Force two-norm initial, final = 0.227657 5.9016e-09 Force max component initial, final = 0.206617 4.66824e-09 Final line search alpha, max atom move = 1 4.66824e-09 Iterations, force evaluations = 536 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.698 | 21.698 | 21.698 | 0.0 | 93.17 Neigh | 0.4471 | 0.4471 | 0.4471 | 0.0 | 1.92 Comm | 0.32664 | 0.32664 | 0.32664 | 0.0 | 1.40 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.0015335 | 0.0015335 | 0.0015335 | 0.0 | 0.01 Other | | 0.8159 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74646 ave 74646 max 74646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74646 Ave neighs/atom = 643.5 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 : 922656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922656 -214.51999 -214.51999 -17.384831 40.168206 6.5657757 -98.888473 -214.51999 0 922700 -214.52064 -214.52064 1.6088507 7.2918544 -7.753174 5.2878718 -214.52064 0 922800 -214.52067 -214.52067 -0.40549751 1.2710575 -0.10756664 -2.3799834 -214.52067 0 922900 -214.52067 -214.52067 -0.10410342 -0.23930472 -0.21430614 0.14130059 -214.52067 0 923000 -214.52067 -214.52067 0.017950182 -0.077071142 0.015509343 0.11541235 -214.52067 0 923100 -214.52067 -214.52067 0.002971911 -0.0065969386 0.0094600158 0.0060526558 -214.52067 0 923200 -214.52067 -214.52067 0.06209363 0.10432631 0.03931759 0.042636987 -214.52067 0 923300 -214.52067 -214.52067 0.017316507 -0.021127646 0.046370125 0.026707041 -214.52067 0 923400 -214.52067 -214.52067 0.002305038 0.0023448186 -0.001940395 0.0065106904 -214.52067 0 923500 -214.52067 -214.52067 1.0887477e-06 -4.8760674e-05 1.2221894e-05 3.9805023e-05 -214.52067 0 923600 -214.52067 -214.52067 -2.7199473e-07 -3.3965842e-07 -2.2164888e-07 -2.5467689e-07 -214.52067 0 923700 -214.52067 -214.52067 -7.5143955e-10 1.1088881e-09 -2.204769e-09 -1.1584378e-09 -214.52067 0 923800 -214.52067 -214.52067 -5.5117465e-09 -3.6732665e-09 -7.3114361e-09 -5.550537e-09 -214.52067 0 923839 -214.52067 -214.52067 -1.4292125e-09 -4.9013681e-09 -4.4500725e-10 1.0587378e-09 -214.52067 0 Loop time of 51.4314 on 1 procs for 1183 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 = -214.519989429 -214.520674043 -214.520674043 Force two-norm initial, final = 0.339223 1.59579e-11 Force max component initial, final = 0.308472 1.52853e-11 Final line search alpha, max atom move = 1 1.52853e-11 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.531 | 47.531 | 47.531 | 0.0 | 92.42 Neigh | 0.82029 | 0.82029 | 0.82029 | 0.0 | 1.59 Comm | 0.79249 | 0.79249 | 0.79249 | 0.0 | 1.54 Output | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.00 Modify | 0.0033216 | 0.0033216 | 0.0033216 | 0.0 | 0.01 Other | | 2.284 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74694 ave 74694 max 74694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74694 Ave neighs/atom = 643.914 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923839 -214.56975 -214.56975 -22.870618 51.475459 9.2145815 -129.30189 -214.56975 0 923900 -214.57087 -214.57087 -0.023121076 1.5372683 1.8303558 -3.4369873 -214.57087 0 924000 -214.57091 -214.57091 -1.8471045 0.2828304 -1.8014614 -4.0226825 -214.57091 0 924100 -214.57093 -214.57093 -1.0633992 -1.0673809 -1.2838631 -0.83895376 -214.57093 0 924200 -214.57093 -214.57093 0.73669115 1.4668475 -0.44152617 1.1847521 -214.57093 0 924300 -214.57093 -214.57093 0.23797733 -0.036307988 0.21827162 0.53196836 -214.57093 0 924400 -214.57093 -214.57093 0.089807523 0.16926875 0.19412481 -0.093970987 -214.57093 0 924500 -214.57093 -214.57093 -0.020626181 0.05366823 0.0084179377 -0.12396471 -214.57093 0 924600 -214.57093 -214.57093 -0.004574736 0.003804193 0.00017430969 -0.017702711 -214.57093 0 924700 -214.57093 -214.57093 -6.0667566e-05 -0.00022124675 0.00041734096 -0.00037809691 -214.57093 0 924800 -214.57093 -214.57093 -1.0917185e-06 -1.3361364e-06 -1.1845731e-06 -7.5444603e-07 -214.57093 0 924900 -214.57093 -214.57093 2.3267597e-08 1.9455721e-08 2.5249668e-08 2.5097401e-08 -214.57093 0 925000 -214.57093 -214.57093 -1.1166708e-08 -1.1978357e-08 -1.0730786e-08 -1.0790981e-08 -214.57093 0 925100 -214.57093 -214.57093 1.5149905e-10 -5.5917467e-10 -2.2649212e-10 1.2401639e-09 -214.57093 0 925137 -214.57093 -214.57093 8.3453868e-11 3.5273392e-10 -3.3702127e-10 2.3464895e-10 -214.57093 0 Loop time of 58.4751 on 1 procs for 1298 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 = -214.569749135 -214.570933664 -214.570933664 Force two-norm initial, final = 0.442425 2.11995e-12 Force max component initial, final = 0.403285 1.09977e-12 Final line search alpha, max atom move = 1 1.09977e-12 Iterations, force evaluations = 1298 2596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.44 | 52.44 | 52.44 | 0.0 | 89.68 Neigh | 2.6624 | 2.6624 | 2.6624 | 0.0 | 4.55 Comm | 0.96255 | 0.96255 | 0.96255 | 0.0 | 1.65 Output | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.00 Modify | 0.0040472 | 0.0040472 | 0.0040472 | 0.0 | 0.01 Other | | 2.406 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 228 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925137 -214.63063 -214.63063 -27.230186 60.989405 12.778034 -155.458 -214.63063 0 925200 -214.63231 -214.63231 -3.485886 -3.1455668 -4.7398638 -2.5722275 -214.63231 0 925300 -214.63237 -214.63237 0.26170565 -1.2036616 0.58889575 1.3998828 -214.63237 0 925400 -214.63238 -214.63238 0.032265846 -1.8681997 0.52184001 1.4431572 -214.63238 0 925500 -214.63239 -214.63239 0.34157679 0.36737327 0.26840043 0.38895667 -214.63239 0 925600 -214.63239 -214.63239 0.096835342 0.093387388 0.14849938 0.048619255 -214.63239 0 925700 -214.63239 -214.63239 0.010205764 0.052910452 0.072452333 -0.094745492 -214.63239 0 925800 -214.63239 -214.63239 -0.0057698758 -0.0061684344 -0.0084774248 -0.0026637681 -214.63239 0 925900 -214.63239 -214.63239 -8.8837973e-05 0.00028064055 -0.00077873781 0.00023158334 -214.63239 0 926000 -214.63239 -214.63239 -2.6573146e-08 -1.469116e-07 9.7322999e-08 -3.0130841e-08 -214.63239 0 926046 -214.63239 -214.63239 -1.2520903e-07 -9.3511808e-08 -1.6844408e-07 -1.1367121e-07 -214.63239 0 Loop time of 40.2779 on 1 procs for 909 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 = -214.630632805 -214.632386211 -214.632386211 Force two-norm initial, final = 0.531312 7.01198e-10 Force max component initial, final = 0.484771 5.25179e-10 Final line search alpha, max atom move = 1 5.25179e-10 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.656 | 36.656 | 36.656 | 0.0 | 91.01 Neigh | 1.1964 | 1.1964 | 1.1964 | 0.0 | 2.97 Comm | 0.74351 | 0.74351 | 0.74351 | 0.0 | 1.85 Output | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.00 Modify | 0.0027041 | 0.0027041 | 0.0027041 | 0.0 | 0.01 Other | | 1.679 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926046 -214.70125 -214.70125 -31.073895 67.45992 17.058276 -177.73988 -214.70125 0 926100 -214.70347 -214.70347 -4.5057071 -10.715147 4.572874 -7.3748485 -214.70347 0 926200 -214.70358 -214.70358 0.48549679 1.6435444 0.24796502 -0.43501903 -214.70358 0 926300 -214.70359 -214.70359 0.12522019 -1.4276903 1.6877993 0.11555151 -214.70359 0 926400 -214.70359 -214.70359 -0.16457287 -0.16810945 -0.20296539 -0.12264376 -214.70359 0 926500 -214.70359 -214.70359 -0.0075126154 0.0047012104 -0.04177498 0.014535924 -214.70359 0 926600 -214.70359 -214.70359 0.014286868 -0.13590616 -0.024063262 0.20283002 -214.70359 0 926700 -214.70359 -214.70359 0.027197332 0.037124972 0.017691111 0.026775913 -214.70359 0 926800 -214.70359 -214.70359 -0.0020786145 -0.014068658 -0.022155756 0.02998857 -214.70359 0 926900 -214.70359 -214.70359 -9.755281e-06 9.4518116e-05 5.7463124e-05 -0.00018124708 -214.70359 0 927000 -214.70359 -214.70359 -2.1625304e-08 -3.1376343e-07 -6.8330435e-08 3.1721796e-07 -214.70359 0 927080 -214.70359 -214.70359 5.9278167e-09 1.6903146e-08 -2.4472283e-09 3.3275329e-09 -214.70359 0 Loop time of 45.825 on 1 procs for 1034 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 = -214.701248961 -214.703594263 -214.703594263 Force two-norm initial, final = 0.605551 9.94635e-11 Force max component initial, final = 0.554129 5.26722e-11 Final line search alpha, max atom move = 1 5.26722e-11 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.791 | 41.791 | 41.791 | 0.0 | 91.20 Neigh | 1.3954 | 1.3954 | 1.3954 | 0.0 | 3.04 Comm | 0.86352 | 0.86352 | 0.86352 | 0.0 | 1.88 Output | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.00 Modify | 0.043832 | 0.043832 | 0.043832 | 0.0 | 0.10 Other | | 1.731 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 122 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927080 -214.77974 -214.77974 -34.131529 69.749068 21.616435 -193.76009 -214.77974 0 927100 -214.78215 -214.78215 2.1728361 1.7948028 6.0281878 -1.3044822 -214.78215 0 927200 -214.78257 -214.78257 -0.71411234 1.9426679 -2.939699 -1.1453059 -214.78257 0 927300 -214.78259 -214.78259 0.80865094 1.2211564 0.31273506 0.89206132 -214.78259 0 927400 -214.78259 -214.78259 0.74764361 0.88066789 0.84813207 0.51413088 -214.78259 0 927500 -214.78261 -214.78261 0.067271153 0.12687739 0.2320861 -0.15715003 -214.78261 0 927600 -214.78261 -214.78261 -0.0069394638 0.017537173 -0.002727412 -0.035628152 -214.78261 0 927700 -214.78261 -214.78261 -0.01444344 0.0020606621 -0.013621874 -0.031769109 -214.78261 0 927800 -214.78261 -214.78261 0.0053754263 0.003328355 0.0053849318 0.0074129923 -214.78261 0 927900 -214.78261 -214.78261 -0.00025824704 -0.0004929196 -0.0003939477 0.00011212617 -214.78261 0 928000 -214.78261 -214.78261 -1.0524703e-07 3.0839657e-06 -1.9065804e-06 -1.4931264e-06 -214.78261 0 928100 -214.78261 -214.78261 -2.5851505e-08 -3.7993048e-08 6.0661271e-09 -4.5627592e-08 -214.78261 0 928200 -214.78261 -214.78261 7.1531718e-10 9.912593e-10 1.1557956e-09 -1.1034118e-12 -214.78261 0 928300 -214.78261 -214.78261 1.8970272e-09 2.3018981e-09 -5.6474496e-10 3.9539285e-09 -214.78261 0 928329 -214.78261 -214.78261 6.4268195e-10 4.4766766e-10 3.1468052e-10 1.1656977e-09 -214.78261 0 Loop time of 55.0548 on 1 procs for 1249 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 = -214.779738205 -214.782611306 -214.782611306 Force two-norm initial, final = 0.657074 5.36342e-12 Force max component initial, final = 0.60392 3.63405e-12 Final line search alpha, max atom move = 1 3.63405e-12 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.149 | 50.149 | 50.149 | 0.0 | 91.09 Neigh | 1.6641 | 1.6641 | 1.6641 | 0.0 | 3.02 Comm | 1.0853 | 1.0853 | 1.0853 | 0.0 | 1.97 Output | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.00 Modify | 0.061289 | 0.061289 | 0.061289 | 0.0 | 0.11 Other | | 2.095 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75018 ave 75018 max 75018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75018 Ave neighs/atom = 646.707 Neighbor list builds = 132 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928329 -214.86363 -214.86363 -36.369394 67.326544 27.235215 -203.66994 -214.86363 0 928400 -214.86676 -214.86676 -17.459978 -26.008244 -6.2129179 -20.158773 -214.86676 0 928500 -214.86687 -214.86687 0.50300148 0.94517381 0.5029124 0.060918229 -214.86687 0 928600 -214.86688 -214.86688 0.64198606 0.72207256 1.7394985 -0.53561288 -214.86688 0 928700 -214.86689 -214.86689 0.49805737 0.62095388 -0.11935444 0.99257268 -214.86689 0 928800 -214.86689 -214.86689 0.30605973 0.36434321 0.56763335 -0.013797372 -214.86689 0 928900 -214.86689 -214.86689 -0.099283137 -0.3456777 -0.018123231 0.065951523 -214.86689 0 929000 -214.86689 -214.86689 -0.032891072 -0.027400649 -0.11749582 0.046223253 -214.86689 0 929100 -214.86689 -214.86689 4.4555338e-05 0.0011622249 -0.0011499746 0.00012141568 -214.86689 0 929200 -214.86689 -214.86689 5.9061346e-05 2.3039941e-05 9.4952025e-05 5.9192072e-05 -214.86689 0 929300 -214.86689 -214.86689 4.8582288e-08 6.3998455e-08 6.0206618e-08 2.1541793e-08 -214.86689 0 929347 -214.86689 -214.86689 -2.6078156e-09 -1.0480837e-09 -3.6435842e-10 -6.4110047e-09 -214.86689 0 Loop time of 44.9861 on 1 procs for 1018 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 = -214.863626517 -214.866890455 -214.866890455 Force two-norm initial, final = 0.686324 3.01994e-11 Force max component initial, final = 0.634634 1.99814e-11 Final line search alpha, max atom move = 1 1.99814e-11 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.145 | 41.145 | 41.145 | 0.0 | 91.46 Neigh | 1.4078 | 1.4078 | 1.4078 | 0.0 | 3.13 Comm | 0.75752 | 0.75752 | 0.75752 | 0.0 | 1.68 Output | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.00 Modify | 0.0029035 | 0.0029035 | 0.0029035 | 0.0 | 0.01 Other | | 1.672 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75038 ave 75038 max 75038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75038 Ave neighs/atom = 646.879 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929347 -214.94982 -214.94982 -36.875873 60.497601 34.104745 -205.22997 -214.94982 0 929400 -214.95299 -214.95299 1.1544525 -0.2571422 -0.64369558 4.3641952 -214.95299 0 929500 -214.95322 -214.95322 -1.9715591 -2.1502507 -4.7245949 0.96016826 -214.95322 0 929600 -214.95323 -214.95323 0.16264842 0.25792755 -0.84296792 1.0729856 -214.95323 0 929700 -214.95324 -214.95324 -0.42956199 4.0118429 -4.8494915 -0.4510373 -214.95324 0 929800 -214.95324 -214.95324 0.11219817 0.11747231 0.14454574 0.074576458 -214.95324 0 929900 -214.95324 -214.95324 0.097481248 0.18599295 0.020499973 0.085950824 -214.95324 0 930000 -214.95324 -214.95324 0.072972069 0.031716795 0.10962568 0.077573729 -214.95324 0 930100 -214.95324 -214.95324 -0.00051095204 -0.0011776626 -0.0015284658 0.0011732723 -214.95324 0 930137 -214.95324 -214.95324 0.00014710474 0.0011882133 -0.00033439338 -0.00041250573 -214.95324 0 Loop time of 36.0076 on 1 procs for 790 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 = -214.94981816 -214.953240826 -214.953240826 Force two-norm initial, final = 0.6879 5.10786e-06 Force max component initial, final = 0.639315 3.69942e-06 Final line search alpha, max atom move = 1 3.69942e-06 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.883 | 31.883 | 31.883 | 0.0 | 88.54 Neigh | 2.3412 | 2.3412 | 2.3412 | 0.0 | 6.50 Comm | 0.54317 | 0.54317 | 0.54317 | 0.0 | 1.51 Output | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.00 Modify | 0.019258 | 0.019258 | 0.019258 | 0.0 | 0.05 Other | | 1.221 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 Neighbor list builds = 170 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930137 -215.03457 -215.03457 -35.631609 48.754491 42.245928 -197.89525 -215.03457 0 930200 -215.03774 -215.03774 2.4102685 2.7644376 0.51931029 3.9470576 -215.03774 0 930300 -215.03784 -215.03784 1.1694731 -1.9444895 2.0579277 3.3949811 -215.03784 0 930400 -215.03785 -215.03785 0.072361113 0.24243833 -0.21251261 0.18715762 -215.03785 0 930500 -215.03785 -215.03785 0.21647045 0.1869608 0.073948849 0.38850171 -215.03785 0 930600 -215.03785 -215.03785 0.0015615686 -0.039073886 0.00744655 0.036312042 -215.03785 0 930700 -215.03786 -215.03786 -0.025854089 -0.00092796023 0.015636815 -0.092271123 -215.03786 0 930800 -215.03786 -215.03786 -0.0004245491 0.0023584435 -0.002737838 -0.00089425276 -215.03786 0 930900 -215.03786 -215.03786 -0.001368348 -0.0012398424 -0.0016422317 -0.0012229699 -215.03786 0 931000 -215.03786 -215.03786 2.3053832e-07 2.1035122e-07 2.5854927e-07 2.2271447e-07 -215.03786 0 931100 -215.03786 -215.03786 3.5232329e-09 5.8780509e-09 -2.3593082e-10 4.9275786e-09 -215.03786 0 931200 -215.03786 -215.03786 1.6988751e-09 -8.3266437e-10 8.0402927e-09 -2.1110031e-09 -215.03786 0 931273 -215.03786 -215.03786 1.139182e-09 2.0152411e-09 2.9665948e-09 -1.5642899e-09 -215.03786 0 Loop time of 49.8158 on 1 procs for 1136 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 = -215.034566044 -215.037855061 -215.037855061 Force two-norm initial, final = 0.661047 1.22795e-11 Force max component initial, final = 0.616295 9.23586e-12 Final line search alpha, max atom move = 1 9.23586e-12 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.326 | 45.326 | 45.326 | 0.0 | 90.99 Neigh | 1.1898 | 1.1898 | 1.1898 | 0.0 | 2.39 Comm | 0.93049 | 0.93049 | 0.93049 | 0.0 | 1.87 Output | 0.021326 | 0.021326 | 0.021326 | 0.0 | 0.04 Modify | 0.0031903 | 0.0031903 | 0.0031903 | 0.0 | 0.01 Other | | 2.345 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74842 ave 74842 max 74842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74842 Ave neighs/atom = 645.19 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931273 -215.11367 -215.11367 -33.417036 31.502922 50.619788 -182.37382 -215.11367 0 931300 -215.11618 -215.11618 14.555818 -15.169804 35.259862 23.577396 -215.11618 0 931400 -215.11651 -215.11651 0.10808532 -0.95680864 -0.17550751 1.4565721 -215.11651 0 931500 -215.11653 -215.11653 0.11269588 0.166398 0.12822557 0.043464081 -215.11653 0 931600 -215.11653 -215.11653 -0.01192337 0.10720933 0.015374187 -0.15835362 -215.11653 0 931700 -215.11653 -215.11653 0.071613549 0.18205824 0.038196575 -0.0054141633 -215.11653 0 931800 -215.11653 -215.11653 0.0055874392 -0.00077980228 0.0066854069 0.010856713 -215.11653 0 931900 -215.11653 -215.11653 0.0044494773 0.0032646788 0.0088635365 0.0012202167 -215.11653 0 932000 -215.11653 -215.11653 0.0011270532 0.00059408773 0.0014653904 0.0013216816 -215.11653 0 932100 -215.11653 -215.11653 0.0011482763 0.00093104798 0.0020525694 0.00046121151 -215.11653 0 932200 -215.11653 -215.11653 0.00041333683 0.00071143125 8.6624031e-05 0.00044195519 -215.11653 0 932300 -215.11653 -215.11653 0.0005732487 0.00026992082 0.00075524817 0.00069457711 -215.11653 0 932400 -215.11653 -215.11653 9.3082884e-05 0.00028197984 4.1935751e-05 -4.4666942e-05 -215.11653 0 932500 -215.11653 -215.11653 2.2438344e-06 -0.00011992632 6.9606229e-05 5.7051592e-05 -215.11653 0 932600 -215.11653 -215.11653 2.5895655e-05 1.4910641e-06 4.2385988e-05 3.3809913e-05 -215.11653 0 932647 -215.11653 -215.11653 3.1310141e-06 6.8852139e-07 4.8950349e-06 3.809486e-06 -215.11653 0 Loop time of 60.3956 on 1 procs for 1374 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 = -215.113665886 -215.116526906 -215.116526906 Force two-norm initial, final = 0.60935 1.97571e-08 Force max component initial, final = 0.56781 1.52352e-08 Final line search alpha, max atom move = 1 1.52352e-08 Iterations, force evaluations = 1374 2748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.412 | 55.412 | 55.412 | 0.0 | 91.75 Neigh | 1.4234 | 1.4234 | 1.4234 | 0.0 | 2.36 Comm | 0.77521 | 0.77521 | 0.77521 | 0.0 | 1.28 Output | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.00 Modify | 0.003859 | 0.003859 | 0.003859 | 0.0 | 0.01 Other | | 2.78 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 121 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932647 -215.18283 -215.18283 -28.731138 10.783889 59.564996 -156.5423 -215.18283 0 932700 -215.18491 -215.18491 1.4448101 2.6089788 -0.14301433 1.8684658 -215.18491 0 932800 -215.18501 -215.18501 0.64155911 -0.63936748 -0.061372051 2.6254169 -215.18501 0 932900 -215.18502 -215.18502 0.21388918 0.58691406 -0.066439711 0.12119319 -215.18502 0 933000 -215.18502 -215.18502 0.16463977 0.90014224 0.41544659 -0.82166953 -215.18502 0 933100 -215.18502 -215.18502 0.0042836847 0.013179302 0.011010981 -0.011339229 -215.18502 0 933200 -215.18502 -215.18502 0.00049340107 0.00026753891 0.0023281624 -0.0011154981 -215.18502 0 933220 -215.18502 -215.18502 -0.0055343801 -0.0094415975 0.0030026016 -0.010164144 -215.18502 0 Loop time of 25.8817 on 1 procs for 573 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 = -215.182830839 -215.185017777 -215.185017777 Force two-norm initial, final = 0.532786 4.54122e-05 Force max component initial, final = 0.487271 3.16463e-05 Final line search alpha, max atom move = 1 3.16463e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.423 | 23.423 | 23.423 | 0.0 | 90.50 Neigh | 1.1966 | 1.1966 | 1.1966 | 0.0 | 4.62 Comm | 0.38982 | 0.38982 | 0.38982 | 0.0 | 1.51 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.0016377 | 0.0016377 | 0.0016377 | 0.0 | 0.01 Other | | 0.8703 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933220 -215.23825 -215.23825 -22.384643 -12.540307 68.658353 -123.27197 -215.23825 0 933300 -215.23963 -215.23963 2.614789 2.0122336 6.4482235 -0.61609017 -215.23963 0 933400 -215.23966 -215.23966 -0.46075618 0.18212003 -0.93674485 -0.62764374 -215.23966 0 933500 -215.23966 -215.23966 -0.50519087 0.22547024 -1.3436337 -0.39740916 -215.23966 0 933600 -215.23967 -215.23967 -0.25548888 -0.68937402 -0.011234328 -0.065858298 -215.23967 0 933700 -215.23967 -215.23967 -0.017778183 -0.059859802 -0.049853041 0.056378294 -215.23967 0 933800 -215.23967 -215.23967 0.002517719 -0.077205831 0.056506672 0.028252315 -215.23967 0 933900 -215.23967 -215.23967 0.0030167307 -0.0032505551 -0.015927676 0.028228423 -215.23967 0 934000 -215.23967 -215.23967 1.9708913e-05 -0.00019165205 0.00022008699 3.0691796e-05 -215.23967 0 934100 -215.23967 -215.23967 1.032826e-08 -1.2680994e-08 -2.3908754e-08 6.7574529e-08 -215.23967 0 934200 -215.23967 -215.23967 -2.7587392e-08 -3.9647143e-08 -4.5123097e-08 2.0080651e-09 -215.23967 0 934300 -215.23967 -215.23967 -1.1685003e-08 -3.8722499e-08 5.1407237e-09 -1.4732328e-09 -215.23967 0 934347 -215.23967 -215.23967 -3.7880524e-09 -6.0471879e-09 -1.7707682e-09 -3.5462011e-09 -215.23967 0 Loop time of 49.6984 on 1 procs for 1127 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 = -215.238252329 -215.239667959 -215.239667959 Force two-norm initial, final = 0.448704 2.26664e-11 Force max component initial, final = 0.383636 1.88173e-11 Final line search alpha, max atom move = 1 1.88173e-11 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.73 | 45.73 | 45.73 | 0.0 | 92.01 Neigh | 1.3561 | 1.3561 | 1.3561 | 0.0 | 2.73 Comm | 0.81542 | 0.81542 | 0.81542 | 0.0 | 1.64 Output | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.00 Modify | 0.023605 | 0.023605 | 0.023605 | 0.0 | 0.05 Other | | 1.773 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74970 ave 74970 max 74970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74970 Ave neighs/atom = 646.293 Neighbor list builds = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934347 -215.27729 -215.27729 -16.073347 -37.639435 75.824498 -86.405106 -215.27729 0 934400 -215.27798 -215.27798 5.9511682 4.3203385 1.1486869 12.384479 -215.27798 0 934500 -215.27802 -215.27802 0.57636814 1.1963014 -0.50316517 1.0359682 -215.27802 0 934600 -215.27802 -215.27802 -0.19295011 0.028351401 -0.17855687 -0.42864485 -215.27802 0 934700 -215.27802 -215.27802 0.23711452 -2.425881 -0.02072392 3.1579484 -215.27802 0 934800 -215.27802 -215.27802 0.0094793504 -0.046427857 0.033798499 0.04106741 -215.27802 0 934900 -215.27802 -215.27802 0.0095536673 0.023830329 0.028856004 -0.024025332 -215.27802 0 935000 -215.27802 -215.27802 0.00055931248 -0.0091503362 0.024836414 -0.01400814 -215.27802 0 935100 -215.27802 -215.27802 2.7493663e-05 -0.00012298941 -0.00054181362 0.00074728402 -215.27802 0 935200 -215.27802 -215.27802 -2.7603934e-05 -0.0001380059 -4.8434898e-05 0.00010362899 -215.27802 0 935300 -215.27802 -215.27802 2.2683696e-06 2.4844481e-06 2.0724009e-06 2.2482598e-06 -215.27802 0 935400 -215.27802 -215.27802 3.4928708e-08 3.138562e-08 5.3917046e-08 1.9483456e-08 -215.27802 0 935466 -215.27802 -215.27802 -2.2205552e-08 -2.3234264e-08 -2.7903865e-08 -1.5478528e-08 -215.27802 0 Loop time of 48.8361 on 1 procs for 1119 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.277286236 -215.278024082 -215.278024082 Force two-norm initial, final = 0.380992 1.26502e-10 Force max component initial, final = 0.268863 8.67915e-11 Final line search alpha, max atom move = 1 8.67915e-11 Iterations, force evaluations = 1119 2237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.99 | 44.99 | 44.99 | 0.0 | 92.13 Neigh | 0.81276 | 0.81276 | 0.81276 | 0.0 | 1.66 Comm | 0.88981 | 0.88981 | 0.88981 | 0.0 | 1.82 Output | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.00 Modify | 0.0032272 | 0.0032272 | 0.0032272 | 0.0 | 0.01 Other | | 2.139 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74970 ave 74970 max 74970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74970 Ave neighs/atom = 646.293 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935466 -215.29905 -215.29905 -8.7205877 -60.054845 81.425942 -47.53286 -215.29905 0 935500 -215.29932 -215.29932 0.079228513 -1.0351185 -0.77313073 2.0459348 -215.29932 0 935600 -215.29934 -215.29934 0.22915451 0.16152595 0.60908974 -0.083152154 -215.29934 0 935700 -215.29934 -215.29934 0.19342573 -0.15636933 0.46745083 0.26919569 -215.29934 0 935800 -215.29934 -215.29934 0.08568132 -0.014224739 0.19061266 0.08065604 -215.29934 0 935900 -215.29934 -215.29934 -0.044940704 -0.044214594 -0.099879617 0.0092720989 -215.29934 0 936000 -215.29934 -215.29934 -0.011300073 -0.006123481 0.0056118999 -0.033388639 -215.29934 0 936100 -215.29934 -215.29934 -0.00098508442 -0.0012046787 -0.00037055855 -0.001380016 -215.29934 0 936200 -215.29934 -215.29934 -5.9438592e-05 0.0021888575 -0.0023320991 -3.5074191e-05 -215.29934 0 936210 -215.29934 -215.29934 -6.4338369e-05 0.0028856877 -0.0029324046 -0.00014629827 -215.29934 0 Loop time of 32.2343 on 1 procs for 744 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 = -215.299054365 -215.299344052 -215.299344052 Force two-norm initial, final = 0.349402 1.28965e-05 Force max component initial, final = 0.253345 9.11999e-06 Final line search alpha, max atom move = 1 9.11999e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.916 | 29.916 | 29.916 | 0.0 | 92.81 Neigh | 0.54415 | 0.54415 | 0.54415 | 0.0 | 1.69 Comm | 0.52632 | 0.52632 | 0.52632 | 0.0 | 1.63 Output | 0.020794 | 0.020794 | 0.020794 | 0.0 | 0.06 Modify | 0.022424 | 0.022424 | 0.022424 | 0.0 | 0.07 Other | | 1.205 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 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 : 936210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936210 -215.30461 -215.30461 -2.5860075 -79.298577 83.720448 -12.179894 -215.30461 0 936300 -215.30472 -215.30472 0.070057532 0.28055037 0.051347121 -0.1217249 -215.30472 0 936400 -215.30472 -215.30472 0.015718509 0.013949862 0.017785934 0.01541973 -215.30472 0 936500 -215.30472 -215.30472 0.00073611927 0.00077711307 0.0017411133 -0.00030986857 -215.30472 0 936600 -215.30472 -215.30472 -7.7899206e-05 -8.0182141e-05 -7.7458587e-05 -7.6056891e-05 -215.30472 0 936700 -215.30472 -215.30472 -1.1326101e-08 -1.6994775e-08 -2.0994461e-08 4.0109343e-09 -215.30472 0 936800 -215.30472 -215.30472 -5.8724268e-09 -5.1001252e-09 -1.0326248e-08 -2.190907e-09 -215.30472 0 936900 -215.30472 -215.30472 -1.2431811e-09 -1.6162571e-09 -8.2858231e-10 -1.2847039e-09 -215.30472 0 936903 -215.30472 -215.30472 -7.8303414e-11 -5.4810271e-11 -8.6010834e-11 -9.4089136e-11 -215.30472 0 Loop time of 29.7024 on 1 procs for 693 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 = -215.304606132 -215.304721362 -215.304721362 Force two-norm initial, final = 0.360911 9.99291e-13 Force max component initial, final = 0.26047 2.92735e-13 Final line search alpha, max atom move = 1 2.92735e-13 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.998 | 27.998 | 27.998 | 0.0 | 94.26 Neigh | 0.1121 | 0.1121 | 0.1121 | 0.0 | 0.38 Comm | 0.34318 | 0.34318 | 0.34318 | 0.0 | 1.16 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.00 Modify | 0.0020242 | 0.0020242 | 0.0020242 | 0.0 | 0.01 Other | | 1.247 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 Neighbor list builds = 7 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936903 -215.29668 -215.29668 3.788526 -90.50433 83.458454 18.411454 -215.29668 0 937000 -215.29682 -215.29682 -0.15312323 -0.35476327 0.027096249 -0.13170266 -215.29682 0 937100 -215.29682 -215.29682 0.20429066 -0.0098426225 0.11324461 0.50946999 -215.29682 0 937200 -215.29682 -215.29682 0.05009404 0.062724405 0.049249383 0.038308331 -215.29682 0 937300 -215.29682 -215.29682 0.0056345394 -0.096119746 0.089741912 0.023281453 -215.29682 0 937400 -215.29682 -215.29682 0.0013226519 0.00043162674 0.0012534516 0.0022828773 -215.29682 0 937464 -215.29682 -215.29682 1.1785892e-05 3.926235e-05 -4.8162187e-05 4.4257513e-05 -215.29682 0 Loop time of 24.1886 on 1 procs for 561 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.296681513 -215.296822401 -215.296822401 Force two-norm initial, final = 0.387508 4.40257e-07 Force max component initial, final = 0.281571 1.49786e-07 Final line search alpha, max atom move = 1 1.49786e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.478 | 22.478 | 22.478 | 0.0 | 92.93 Neigh | 0.27521 | 0.27521 | 0.27521 | 0.0 | 1.14 Comm | 0.38574 | 0.38574 | 0.38574 | 0.0 | 1.59 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.0015497 | 0.0015497 | 0.0015497 | 0.0 | 0.01 Other | | 1.048 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74422 ave 74422 max 74422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74422 Ave neighs/atom = 641.569 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937464 -215.27911 -215.27911 6.9579264 -97.050807 78.767186 39.1574 -215.27911 0 937500 -215.27935 -215.27935 1.4634125 0.34900668 -1.8028138 5.8440446 -215.27935 0 937600 -215.27936 -215.27936 -0.025339603 0.30682739 -0.40021659 0.017370393 -215.27936 0 937700 -215.27936 -215.27936 -0.011283413 -0.022445833 -0.012747643 0.0013432374 -215.27936 0 937800 -215.27936 -215.27936 -0.0018546688 -0.00031139986 -0.0090895743 0.0038369677 -215.27936 0 937900 -215.27936 -215.27936 3.3855658e-06 -8.6626583e-05 -0.00012421819 0.00022100147 -215.27936 0 938000 -215.27936 -215.27936 6.8186329e-07 -3.7715461e-06 -3.95167e-06 9.7688059e-06 -215.27936 0 938016 -215.27936 -215.27936 -3.203505e-06 -2.9185016e-06 -2.8799372e-06 -3.8120763e-06 -215.27936 0 Loop time of 24.0332 on 1 procs for 552 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 = -215.279110333 -215.279358902 -215.279358902 Force two-norm initial, final = 0.408435 2.29202e-08 Force max component initial, final = 0.301945 1.18593e-08 Final line search alpha, max atom move = 1 1.18593e-08 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.167 | 22.167 | 22.167 | 0.0 | 92.24 Neigh | 0.44937 | 0.44937 | 0.44937 | 0.0 | 1.87 Comm | 0.35389 | 0.35389 | 0.35389 | 0.0 | 1.47 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.022167 | 0.022167 | 0.022167 | 0.0 | 0.09 Other | | 1.04 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74218 ave 74218 max 74218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74218 Ave neighs/atom = 639.81 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 : 938016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938016 -215.25605 -215.25605 10.283603 -94.409668 71.744595 53.515881 -215.25605 0 938100 -215.25639 -215.25639 -0.26311204 -0.18955202 -0.38952846 -0.21025564 -215.25639 0 938200 -215.25639 -215.25639 -0.049222025 -0.074478455 -0.08929488 0.016107259 -215.25639 0 938300 -215.25639 -215.25639 0.035430411 0.02445893 0.053480331 0.028351972 -215.25639 0 938400 -215.25639 -215.25639 -8.029471e-05 -0.00010703557 -5.5787222e-05 -7.8061332e-05 -215.25639 0 938500 -215.25639 -215.25639 -3.4011981e-07 -1.2654324e-05 -1.5023984e-05 2.6657948e-05 -215.25639 0 938541 -215.25639 -215.25639 1.081457e-07 2.0045024e-06 -6.580825e-06 4.9007597e-06 -215.25639 0 Loop time of 23.0477 on 1 procs for 525 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 = -215.256052929 -215.256392478 -215.256392478 Force two-norm initial, final = 0.406358 3.34663e-08 Force max component initial, final = 0.29374 2.04701e-08 Final line search alpha, max atom move = 1 2.04701e-08 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.107 | 21.107 | 21.107 | 0.0 | 91.58 Neigh | 0.66722 | 0.66722 | 0.66722 | 0.0 | 2.89 Comm | 0.38426 | 0.38426 | 0.38426 | 0.0 | 1.67 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.022544 | 0.022544 | 0.022544 | 0.0 | 0.10 Other | | 0.8665 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74178 ave 74178 max 74178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74178 Ave neighs/atom = 639.466 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 : 938541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938541 -215.23144 -215.23144 10.279474 -86.975514 61.620317 56.193618 -215.23144 0 938600 -215.23177 -215.23177 0.83573 0.22715111 0.64745738 1.6325815 -215.23177 0 938700 -215.23179 -215.23179 -0.028959775 -0.19090395 0.38236412 -0.27833949 -215.23179 0 938800 -215.23179 -215.23179 0.00068915673 -0.012120075 0.038611799 -0.024424254 -215.23179 0 938900 -215.23179 -215.23179 -0.03579249 -0.048488068 -0.041152032 -0.017737369 -215.23179 0 938970 -215.23179 -215.23179 7.0782767e-05 -0.0015887267 0.0014667789 0.00033429611 -215.23179 0 Loop time of 18.9429 on 1 procs for 429 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 = -215.23143884 -215.231788019 -215.231788019 Force two-norm initial, final = 0.37689 8.27519e-06 Force max component initial, final = 0.270626 4.94543e-06 Final line search alpha, max atom move = 1 4.94543e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.963 | 16.963 | 16.963 | 0.0 | 89.55 Neigh | 0.73275 | 0.73275 | 0.73275 | 0.0 | 3.87 Comm | 0.37606 | 0.37606 | 0.37606 | 0.0 | 1.99 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 0.01 Other | | 0.87 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73942 ave 73942 max 73942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73942 Ave neighs/atom = 637.431 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938970 -215.2086 -215.2086 10.177244 -72.475323 50.273675 52.733379 -215.2086 0 939000 -215.20887 -215.20887 -2.7575494 -2.7476091 -3.9194223 -1.6056167 -215.20887 0 939100 -215.20888 -215.20888 0.75955143 1.1219434 1.52951 -0.37279907 -215.20888 0 939200 -215.20889 -215.20889 0.3599748 0.20846619 0.653028 0.2184302 -215.20889 0 939300 -215.20889 -215.20889 -0.12157813 0.046357546 -0.33767781 -0.073414135 -215.20889 0 939400 -215.20889 -215.20889 0.064732608 0.10792348 0.065911585 0.020362758 -215.20889 0 939500 -215.20889 -215.20889 0.0045862587 -0.0060342534 0.0048102884 0.014982741 -215.20889 0 939600 -215.20889 -215.20889 0.00012633478 0.00024615582 2.0584547e-05 0.00011226396 -215.20889 0 939700 -215.20889 -215.20889 6.879105e-07 1.0466347e-05 -9.3052165e-07 -7.4720934e-06 -215.20889 0 939800 -215.20889 -215.20889 -3.3065848e-08 -5.3395526e-08 -4.652329e-08 7.2127111e-10 -215.20889 0 939891 -215.20889 -215.20889 -2.3166131e-09 -2.2550816e-08 7.6590024e-09 7.9419743e-09 -215.20889 0 Loop time of 40.1943 on 1 procs for 921 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 = -215.208603021 -215.208891967 -215.208891967 Force two-norm initial, final = 0.321772 8.00802e-11 Force max component initial, final = 0.225523 7.01965e-11 Final line search alpha, max atom move = 1 7.01965e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.015 | 37.015 | 37.015 | 0.0 | 92.09 Neigh | 0.87486 | 0.87486 | 0.87486 | 0.0 | 2.18 Comm | 0.82212 | 0.82212 | 0.82212 | 0.0 | 2.05 Output | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.00 Modify | 0.0026374 | 0.0026374 | 0.0026374 | 0.0 | 0.01 Other | | 1.48 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 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 : 939891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939891 -215.1902 -215.1902 7.9207482 -55.224196 36.873099 42.113341 -215.1902 0 939900 -215.19034 -215.19034 10.984771 30.307797 3.3792272 -0.7327122 -215.19034 0 940000 -215.19038 -215.19038 -0.48557754 -0.56731937 -1.2925211 0.40310788 -215.19038 0 940100 -215.19038 -215.19038 -0.0061289898 -0.33109917 0.29548736 0.017224839 -215.19038 0 940200 -215.19038 -215.19038 -0.015980222 0.11789466 -0.11675128 -0.049084044 -215.19038 0 940300 -215.19038 -215.19038 -0.021392684 -0.013876189 -0.025662907 -0.024638954 -215.19038 0 940400 -215.19038 -215.19038 2.2948657e-06 -0.00223437 -0.0071830903 0.0094243449 -215.19038 0 940500 -215.19038 -215.19038 -0.0039898808 0.0034052199 -0.0059465053 -0.0094283571 -215.19038 0 940600 -215.19038 -215.19038 0.0014877059 0.043364665 -0.018577744 -0.020323803 -215.19038 0 940700 -215.19038 -215.19038 0.0009932275 0.0015857178 0.0028229051 -0.0014289404 -215.19038 0 940800 -215.19038 -215.19038 7.2374091e-07 1.751265e-06 -7.1083953e-07 1.1307973e-06 -215.19038 0 940900 -215.19038 -215.19038 5.0495458e-07 1.223119e-06 3.265734e-08 2.590874e-07 -215.19038 0 941000 -215.19038 -215.19038 -2.3255474e-09 -5.7947519e-09 -8.8557561e-09 7.6738658e-09 -215.19038 0 941100 -215.19038 -215.19038 -1.1271819e-09 -5.495092e-09 -4.7387776e-10 2.5874241e-09 -215.19038 0 941200 -215.19038 -215.19038 9.0503689e-10 1.0211804e-09 2.3900078e-10 1.4549295e-09 -215.19038 0 941287 -215.19038 -215.19038 -5.2020837e-10 -5.3180417e-10 -5.8740275e-10 -4.4141818e-10 -215.19038 0 Loop time of 60.4753 on 1 procs for 1396 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 = -215.190197798 -215.190380716 -215.190380716 Force two-norm initial, final = 0.246397 3.28459e-12 Force max component initial, final = 0.171853 1.82777e-12 Final line search alpha, max atom move = 1 1.82777e-12 Iterations, force evaluations = 1396 2792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.838 | 55.838 | 55.838 | 0.0 | 92.33 Neigh | 0.83676 | 0.83676 | 0.83676 | 0.0 | 1.38 Comm | 1.1017 | 1.1017 | 1.1017 | 0.0 | 1.82 Output | 0.02119 | 0.02119 | 0.02119 | 0.0 | 0.04 Modify | 0.0038986 | 0.0038986 | 0.0038986 | 0.0 | 0.01 Other | | 2.674 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941287 -215.17808 -215.17808 5.3842962 -35.020304 23.141664 28.031529 -215.17808 0 941300 -215.17815 -215.17815 -0.313486 0.54391921 -2.2000968 0.71571961 -215.17815 0 941400 -215.17816 -215.17816 0.12141275 0.31700788 0.95014535 -0.90291499 -215.17816 0 941500 -215.17816 -215.17816 -0.084228257 -0.28137863 -0.023128607 0.051822469 -215.17816 0 941600 -215.17816 -215.17816 -0.29627725 -0.20284512 -0.41915974 -0.26682689 -215.17816 0 941700 -215.17816 -215.17816 0.081702439 0.12341207 0.016587871 0.10510737 -215.17816 0 941800 -215.17816 -215.17816 0.046626232 0.032297452 0.04994916 0.057632084 -215.17816 0 941900 -215.17816 -215.17816 -0.004878866 -0.0030144689 -0.013309843 0.0016877136 -215.17816 0 942000 -215.17816 -215.17816 -0.00024003372 0.0013535724 -0.0014054109 -0.00066826259 -215.17816 0 942100 -215.17816 -215.17816 1.7811117e-09 2.2063233e-10 1.8054954e-08 -1.2932251e-08 -215.17816 0 942166 -215.17816 -215.17816 3.8182239e-08 1.0541313e-07 -4.7541328e-09 1.3887718e-08 -215.17816 0 Loop time of 37.7809 on 1 procs for 879 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 = -215.178082518 -215.178162586 -215.178162586 Force two-norm initial, final = 0.158259 3.32213e-10 Force max component initial, final = 0.108986 3.28108e-10 Final line search alpha, max atom move = 1 3.28108e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.331 | 35.331 | 35.331 | 0.0 | 93.51 Neigh | 0.24899 | 0.24899 | 0.24899 | 0.0 | 0.66 Comm | 0.58556 | 0.58556 | 0.58556 | 0.0 | 1.55 Output | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.00 Modify | 0.0026336 | 0.0026336 | 0.0026336 | 0.0 | 0.01 Other | | 1.613 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 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 : 942166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942166 -215.17337 -215.17337 1.6958922 -14.030313 8.6045504 10.513439 -215.17337 0 942200 -215.17339 -215.17339 -1.0933164 -1.4670302 -1.3196534 -0.4932656 -215.17339 0 942300 -215.17339 -215.17339 0.062053609 0.092945863 0.13406461 -0.040849647 -215.17339 0 942400 -215.17339 -215.17339 -0.0005398633 -4.3530729e-05 0.00024745673 -0.0018235159 -215.17339 0 942500 -215.17339 -215.17339 -6.3147397e-06 -3.4642956e-06 -1.1903478e-05 -3.5764458e-06 -215.17339 0 942600 -215.17339 -215.17339 -8.1510464e-09 -1.2098781e-07 2.5388614e-08 7.1146054e-08 -215.17339 0 942684 -215.17339 -215.17339 2.1408002e-09 1.7140479e-09 2.012624e-09 2.6957288e-09 -215.17339 0 Loop time of 22.1333 on 1 procs for 518 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 = -215.173372502 -215.173386679 -215.173386679 Force two-norm initial, final = 0.0613271 2.49671e-11 Force max component initial, final = 0.0436648 8.38942e-12 Final line search alpha, max atom move = 1 8.38942e-12 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.738 | 20.738 | 20.738 | 0.0 | 93.69 Neigh | 0.096552 | 0.096552 | 0.096552 | 0.0 | 0.44 Comm | 0.35755 | 0.35755 | 0.35755 | 0.0 | 1.62 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.001503 | 0.001503 | 0.001503 | 0.0 | 0.01 Other | | 0.9398 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74118 ave 74118 max 74118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74118 Ave neighs/atom = 638.948 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 : 942684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942684 -215.17647 -215.17647 -1.0237067 8.9565621 -5.6987195 -6.3289628 -215.17647 0 942700 -215.17648 -215.17648 -0.44999231 1.2279358 -1.284884 -1.2930287 -215.17648 0 942800 -215.17648 -215.17648 -0.0071695127 -0.071724239 -0.039263873 0.089479575 -215.17648 0 942900 -215.17648 -215.17648 -0.09313289 -0.10925625 -0.111992 -0.05815042 -215.17648 0 943000 -215.17648 -215.17648 -0.16696649 -0.14541666 -0.13843111 -0.21705169 -215.17648 0 943100 -215.17648 -215.17648 0.026727651 0.023882436 0.0030829308 0.053217586 -215.17648 0 943200 -215.17648 -215.17648 0.00047379773 0.00071882722 0.00028267594 0.00041989003 -215.17648 0 943300 -215.17648 -215.17648 -0.00088350372 -0.0011717496 -0.00034724334 -0.0011315182 -215.17648 0 943400 -215.17648 -215.17648 0.004637181 0.0044343587 0.0044104143 0.00506677 -215.17648 0 943500 -215.17648 -215.17648 0.00012095151 0.00071858986 -0.00025636775 -9.9367571e-05 -215.17648 0 943600 -215.17648 -215.17648 5.0218644e-06 -5.289875e-05 7.1982626e-05 -4.0182829e-06 -215.17648 0 943700 -215.17648 -215.17648 3.1411315e-05 -8.2314797e-05 9.2419799e-05 8.4128944e-05 -215.17648 0 943800 -215.17648 -215.17648 1.0573391e-09 -6.16793e-07 6.0135371e-07 1.8611303e-08 -215.17648 0 943867 -215.17648 -215.17648 -4.6120964e-08 -4.2991535e-08 -3.6728012e-08 -5.8643345e-08 -215.17648 0 Loop time of 50.466 on 1 procs for 1183 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 = -215.176473583 -215.176480509 -215.176480509 Force two-norm initial, final = 0.0389022 2.55416e-10 Force max component initial, final = 0.0278747 1.82512e-10 Final line search alpha, max atom move = 1 1.82512e-10 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.734 | 47.734 | 47.734 | 0.0 | 94.59 Neigh | 0.089305 | 0.089305 | 0.089305 | 0.0 | 0.18 Comm | 0.69531 | 0.69531 | 0.69531 | 0.0 | 1.38 Output | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.00 Modify | 0.023886 | 0.023886 | 0.023886 | 0.0 | 0.05 Other | | 1.923 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 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 : 943867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943867 -215.18711 -215.18711 -5.4014458 29.737525 -20.394408 -25.547455 -215.18711 0 943900 -215.18717 -215.18717 0.10378125 0.59176622 -0.17932821 -0.10109424 -215.18717 0 944000 -215.18717 -215.18717 0.38911274 0.20664964 0.47340942 0.48727917 -215.18717 0 944100 -215.18717 -215.18717 0.10105913 0.058472499 -0.079564422 0.32426932 -215.18717 0 944200 -215.18717 -215.18717 0.016634904 0.10520487 -0.15960539 0.10430523 -215.18717 0 944300 -215.18717 -215.18717 0.0047892026 0.0020420726 -0.025924893 0.038250428 -215.18717 0 944400 -215.18717 -215.18717 -0.0035243012 -0.0048131839 0.0015918683 -0.007351588 -215.18717 0 944500 -215.18717 -215.18717 -0.00038878417 -0.00033050321 -0.0001012271 -0.00073462221 -215.18717 0 944600 -215.18717 -215.18717 -4.5783155e-05 -0.00027106976 -0.00024650156 0.00038022186 -215.18717 0 944642 -215.18717 -215.18717 1.9579968e-07 6.1590726e-06 7.8512757e-07 -6.3568011e-06 -215.18717 0 Loop time of 33.4155 on 1 procs for 775 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.187111283 -215.187172738 -215.187172738 Force two-norm initial, final = 0.138543 8.70941e-08 Force max component initial, final = 0.0925488 1.97843e-08 Final line search alpha, max atom move = 0.5 9.89215e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.114 | 31.114 | 31.114 | 0.0 | 93.11 Neigh | 0.34047 | 0.34047 | 0.34047 | 0.0 | 1.02 Comm | 0.52284 | 0.52284 | 0.52284 | 0.0 | 1.56 Output | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.00 Modify | 0.019407 | 0.019407 | 0.019407 | 0.0 | 0.06 Other | | 1.418 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 944642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944642 -215.2043 -215.2043 -7.6573752 50.027056 -33.789142 -39.21004 -215.2043 0 944700 -215.20445 -215.20445 -0.12010349 -0.16457597 -0.34351867 0.14778416 -215.20445 0 944800 -215.20445 -215.20445 0.0093918521 -0.09457681 -0.066705182 0.18945755 -215.20445 0 944900 -215.20446 -215.20446 0.090440245 -0.01667706 -0.063502139 0.35149993 -215.20446 0 945000 -215.20446 -215.20446 -0.073668931 -0.067018036 -0.076342809 -0.077645947 -215.20446 0 945100 -215.20446 -215.20446 0.0012347732 0.020737877 -0.0021208158 -0.014912742 -215.20446 0 945200 -215.20446 -215.20446 -0.016438538 -0.0035380165 -0.025633251 -0.020144345 -215.20446 0 945300 -215.20446 -215.20446 0.0012896298 0.0028990536 -0.0025836786 0.0035535145 -215.20446 0 945400 -215.20446 -215.20446 0.00038198179 -1.5936323e-05 0.00077002301 0.00039185869 -215.20446 0 945500 -215.20446 -215.20446 5.2754198e-06 1.7625746e-05 9.0262433e-06 -1.082573e-05 -215.20446 0 945600 -215.20446 -215.20446 -5.1421242e-05 -6.7104759e-05 -4.6766368e-05 -4.03926e-05 -215.20446 0 945678 -215.20446 -215.20446 -1.1084947e-05 -4.8028684e-06 -1.3080992e-05 -1.5370982e-05 -215.20446 0 Loop time of 44.6493 on 1 procs for 1036 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 = -215.204299231 -215.204455645 -215.204455645 Force two-norm initial, final = 0.225586 6.50797e-08 Force max component initial, final = 0.155688 4.78387e-08 Final line search alpha, max atom move = 1 4.78387e-08 Iterations, force evaluations = 1036 2071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.33 | 41.33 | 41.33 | 0.0 | 92.57 Neigh | 0.37348 | 0.37348 | 0.37348 | 0.0 | 0.84 Comm | 0.92171 | 0.92171 | 0.92171 | 0.0 | 2.06 Output | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.00 Modify | 0.0030677 | 0.0030677 | 0.0030677 | 0.0 | 0.01 Other | | 2.02 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 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 : 945678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945678 -215.22631 -215.22631 -9.4039059 67.737346 -46.676176 -49.272887 -215.22631 0 945700 -215.22654 -215.22654 0.36812619 -0.17547548 0.098183494 1.1816706 -215.22654 0 945800 -215.22657 -215.22657 -0.18598317 -0.1443256 -0.21949096 -0.19413296 -215.22657 0 945900 -215.22657 -215.22657 0.012869878 -0.0068450077 0.059601972 -0.014147329 -215.22657 0 946000 -215.22657 -215.22657 -0.0022390219 -0.0011329122 -0.0038561927 -0.0017279606 -215.22657 0 946100 -215.22657 -215.22657 0.001748162 0.0012575123 0.0031267032 0.00086027052 -215.22657 0 946200 -215.22657 -215.22657 4.9638469e-06 1.0496494e-05 7.9227452e-06 -3.5276989e-06 -215.22657 0 946300 -215.22657 -215.22657 3.518947e-11 1.3513112e-10 5.3940322e-10 -5.6896592e-10 -215.22657 0 946400 -215.22657 -215.22657 -1.8287034e-09 -1.1941801e-09 -6.7397097e-09 2.4477796e-09 -215.22657 0 946500 -215.22657 -215.22657 -2.9223706e-11 -1.2253269e-10 1.661928e-10 -1.3133123e-10 -215.22657 0 946557 -215.22657 -215.22657 1.9481579e-10 7.0642701e-10 -9.7102337e-11 -2.487732e-11 -215.22657 0 Loop time of 38.206 on 1 procs for 879 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 = -215.226310965 -215.226570291 -215.226570291 Force two-norm initial, final = 0.3003 2.30424e-12 Force max component initial, final = 0.210794 2.19762e-12 Final line search alpha, max atom move = 1 2.19762e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.536 | 35.536 | 35.536 | 0.0 | 93.01 Neigh | 0.48064 | 0.48064 | 0.48064 | 0.0 | 1.26 Comm | 0.56214 | 0.56214 | 0.56214 | 0.0 | 1.47 Output | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.00 Modify | 0.0024855 | 0.0024855 | 0.0024855 | 0.0 | 0.01 Other | | 1.624 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946557 -215.25068 -215.25068 -10.389666 81.81143 -58.356379 -54.62405 -215.25068 0 946600 -215.25098 -215.25098 -1.2057484 -2.889914 0.3942857 -1.1216169 -215.25098 0 946700 -215.25101 -215.25101 -0.21424239 0.22496227 -0.96253172 0.094842291 -215.25101 0 946800 -215.25101 -215.25101 -0.0080189408 -0.032896348 -0.031320528 0.040160054 -215.25101 0 946900 -215.25101 -215.25101 -0.00062233661 -0.00016108567 -0.00098007938 -0.00072584478 -215.25101 0 947000 -215.25101 -215.25101 3.5708852e-06 3.5648261e-06 3.4742196e-06 3.6736097e-06 -215.25101 0 947019 -215.25101 -215.25101 -1.5076629e-06 -2.5504655e-05 2.4787307e-05 -3.8056408e-06 -215.25101 0 Loop time of 20.5241 on 1 procs for 462 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 = -215.250680334 -215.251012623 -215.251012623 Force two-norm initial, final = 0.357852 1.15696e-07 Force max component initial, final = 0.254576 7.93318e-08 Final line search alpha, max atom move = 1 7.93318e-08 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.354 | 18.354 | 18.354 | 0.0 | 89.43 Neigh | 0.65436 | 0.65436 | 0.65436 | 0.0 | 3.19 Comm | 0.56052 | 0.56052 | 0.56052 | 0.0 | 2.73 Output | 0.020666 | 0.020666 | 0.020666 | 0.0 | 0.10 Modify | 0.0013869 | 0.0013869 | 0.0013869 | 0.0 | 0.01 Other | | 0.9329 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947019 -215.27422 -215.27422 -9.9462123 91.117495 -68.476349 -52.479782 -215.27422 0 947100 -215.27455 -215.27455 0.095403868 2.4115537 -2.9432606 0.81791844 -215.27455 0 947200 -215.27456 -215.27456 -0.099363187 -0.0011922151 -0.16371192 -0.13318543 -215.27456 0 947300 -215.27456 -215.27456 -0.084735021 -0.27152448 0.056489042 -0.039169622 -215.27456 0 947400 -215.27456 -215.27456 1.0057356e-06 -4.3439385e-06 -1.1052647e-05 1.8413792e-05 -215.27456 0 947500 -215.27456 -215.27456 -9.3021252e-08 -7.1460312e-06 -6.0980859e-06 1.2965053e-05 -215.27456 0 947600 -215.27456 -215.27456 1.7275159e-07 1.7560631e-07 9.9318314e-08 2.4333015e-07 -215.27456 0 947700 -215.27456 -215.27456 -6.3902708e-10 -8.8086574e-10 1.623832e-10 -1.1985987e-09 -215.27456 0 947714 -215.27456 -215.27456 -5.4349785e-09 -5.8938752e-09 -7.5602514e-09 -2.8508088e-09 -215.27456 0 Loop time of 30.25 on 1 procs for 695 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 = -215.274219944 -215.274556852 -215.274556852 Force two-norm initial, final = 0.392081 3.1271e-11 Force max component initial, final = 0.283516 2.35297e-11 Final line search alpha, max atom move = 1 2.35297e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.12 | 28.12 | 28.12 | 0.0 | 92.96 Neigh | 0.44833 | 0.44833 | 0.44833 | 0.0 | 1.48 Comm | 0.5019 | 0.5019 | 0.5019 | 0.0 | 1.66 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.0020521 | 0.0020521 | 0.0020521 | 0.0 | 0.01 Other | | 1.177 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 Neighbor list builds = 41 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 : 947714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947714 -215.29317 -215.29317 -7.9407725 94.542119 -76.551657 -41.81278 -215.29317 0 947800 -215.29344 -215.29344 0.062728275 0.379194 -0.15238085 -0.038628321 -215.29344 0 947900 -215.29344 -215.29344 0.0012065471 0.058574144 0.13152518 -0.18647969 -215.29344 0 948000 -215.29344 -215.29344 0.0021109665 -0.0012262013 0.00026449772 0.007294603 -215.29344 0 948100 -215.29344 -215.29344 -0.0017530959 -0.0030893025 -0.0028377599 0.00066777482 -215.29344 0 948200 -215.29344 -215.29344 7.8814048e-08 2.5686738e-08 3.7005432e-07 -1.5929892e-07 -215.29344 0 948300 -215.29344 -215.29344 -2.0649445e-07 -3.0417815e-07 -2.0939165e-07 -1.0591356e-07 -215.29344 0 948355 -215.29344 -215.29344 -3.1162035e-09 -2.224211e-09 -5.4230052e-09 -1.7013944e-09 -215.29344 0 Loop time of 27.7277 on 1 procs for 641 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 = -215.293173024 -215.293438244 -215.293438244 Force two-norm initial, final = 0.401268 2.58613e-11 Force max component initial, final = 0.294154 1.68779e-11 Final line search alpha, max atom move = 1 1.68779e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.697 | 25.697 | 25.697 | 0.0 | 92.67 Neigh | 0.49119 | 0.49119 | 0.49119 | 0.0 | 1.77 Comm | 0.48122 | 0.48122 | 0.48122 | 0.0 | 1.74 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.001786 | 0.001786 | 0.001786 | 0.0 | 0.01 Other | | 1.057 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74310 ave 74310 max 74310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74310 Ave neighs/atom = 640.603 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 : 948355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948355 -215.30347 -215.30347 -4.1198979 92.061503 -81.862799 -22.558397 -215.30347 0 948400 -215.30362 -215.30362 -0.48972111 -1.8623921 1.5087256 -1.1154968 -215.30362 0 948500 -215.30363 -215.30363 -0.076552379 -0.15253046 0.14357949 -0.22070617 -215.30363 0 948600 -215.30363 -215.30363 0.025088559 0.39359539 0.13615222 -0.45448194 -215.30363 0 948700 -215.30363 -215.30363 -0.065968206 -0.18976608 0.03069359 -0.038832134 -215.30363 0 948800 -215.30363 -215.30363 0.01670286 0.042058826 0.033736585 -0.025686832 -215.30363 0 948900 -215.30363 -215.30363 -7.3898753e-05 0.00027167309 9.5668421e-06 -0.00050293619 -215.30363 0 949000 -215.30363 -215.30363 -1.4429166e-07 -8.2199385e-07 -1.1557511e-06 1.54487e-06 -215.30363 0 949031 -215.30363 -215.30363 -5.3374905e-07 -3.7718679e-06 -4.5141044e-07 2.6220312e-06 -215.30363 0 Loop time of 29.2041 on 1 procs for 676 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 = -215.303468766 -215.303627177 -215.303627177 Force two-norm initial, final = 0.389992 1.46466e-08 Force max component initial, final = 0.286422 1.17299e-08 Final line search alpha, max atom move = 1 1.17299e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.263 | 27.263 | 27.263 | 0.0 | 93.35 Neigh | 0.21303 | 0.21303 | 0.21303 | 0.0 | 0.73 Comm | 0.51948 | 0.51948 | 0.51948 | 0.0 | 1.78 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.022574 | 0.022574 | 0.022574 | 0.0 | 0.08 Other | | 1.186 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74706 ave 74706 max 74706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74706 Ave neighs/atom = 644.017 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 : 949031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949031 -215.3012 -215.3012 1.1765235 82.322986 -84.344284 5.5508688 -215.3012 0 949100 -215.30131 -215.30131 -0.42212426 -0.56957111 -0.14734384 -0.54945782 -215.30131 0 949200 -215.30131 -215.30131 -0.10540671 -0.093560189 -0.16720639 -0.055453555 -215.30131 0 949300 -215.30131 -215.30131 -0.0013891654 -0.0014743015 -0.0027362076 4.3013054e-05 -215.30131 0 949400 -215.30131 -215.30131 0.00012457121 0.00035083144 0.00021167579 -0.0001887936 -215.30131 0 949500 -215.30131 -215.30131 -9.7196609e-07 9.4080667e-07 -2.5893552e-06 -1.2673498e-06 -215.30131 0 949600 -215.30131 -215.30131 -1.0749028e-07 3.785311e-07 -5.0167303e-07 -1.9932891e-07 -215.30131 0 949676 -215.30131 -215.30131 -1.9044238e-08 -9.5460751e-08 5.3730934e-08 -1.5402897e-08 -215.30131 0 Loop time of 28.8076 on 1 procs for 645 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 = -215.301203904 -215.30131184 -215.30131184 Force two-norm initial, final = 0.367157 4.69873e-10 Force max component initial, final = 0.262406 2.96882e-10 Final line search alpha, max atom move = 1 2.96882e-10 Iterations, force evaluations = 645 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.313 | 27.313 | 27.313 | 0.0 | 94.81 Neigh | 0.048725 | 0.048725 | 0.048725 | 0.0 | 0.17 Comm | 0.42481 | 0.42481 | 0.42481 | 0.0 | 1.47 Output | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.00 Modify | 0.0019174 | 0.0019174 | 0.0019174 | 0.0 | 0.01 Other | | 1.018 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74710 ave 74710 max 74710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74710 Ave neighs/atom = 644.052 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 : 949676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949676 -215.28331 -215.28331 7.5428786 65.647667 -83.593725 40.574693 -215.28331 0 949700 -215.28352 -215.28352 -3.649883 -2.5164396 -3.7926945 -4.6405151 -215.28352 0 949800 -215.28354 -215.28354 0.079848276 0.61704765 -0.13596387 -0.24153895 -215.28354 0 949900 -215.28354 -215.28354 0.030738648 -0.093400446 0.14348357 0.042132824 -215.28354 0 950000 -215.28354 -215.28354 -0.041126028 -0.053405794 -0.041195909 -0.028776383 -215.28354 0 950100 -215.28354 -215.28354 0.0052065865 0.021144056 -0.0020458654 -0.0034784313 -215.28354 0 950200 -215.28354 -215.28354 0.00094133227 0.0011766756 4.8558284e-05 0.0015987629 -215.28354 0 950242 -215.28354 -215.28354 5.1106351e-05 0.00042423587 -0.00015075184 -0.00012016497 -215.28354 0 Loop time of 24.7932 on 1 procs for 566 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 = -215.283305784 -215.283541836 -215.283541836 Force two-norm initial, final = 0.355132 3.05083e-06 Force max component initial, final = 0.260073 1.31954e-06 Final line search alpha, max atom move = 1 1.31954e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.093 | 23.093 | 23.093 | 0.0 | 93.14 Neigh | 0.3317 | 0.3317 | 0.3317 | 0.0 | 1.34 Comm | 0.28389 | 0.28389 | 0.28389 | 0.0 | 1.15 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.022234 | 0.022234 | 0.022234 | 0.0 | 0.09 Other | | 1.062 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950242 -215.24819 -215.24819 15.044598 44.278965 -79.436307 80.291135 -215.24819 0 950300 -215.2488 -215.2488 1.4933927 7.1217695 1.7859964 -4.4275877 -215.2488 0 950400 -215.24882 -215.24882 -0.22547135 1.6251324 -1.8997036 -0.40184286 -215.24882 0 950500 -215.24883 -215.24883 -0.33546581 -1.5623336 1.1618121 -0.60587591 -215.24883 0 950600 -215.24883 -215.24883 -0.27157998 -0.28414188 -0.22885355 -0.30174449 -215.24883 0 950700 -215.24883 -215.24883 -0.026574395 -0.048404462 -0.032333686 0.0010149644 -215.24883 0 950800 -215.24883 -215.24883 0.10161056 0.08306639 0.23281181 -0.011046505 -215.24883 0 950900 -215.24883 -215.24883 -0.05901925 -0.052981077 -0.12758469 0.0035080204 -215.24883 0 951000 -215.24883 -215.24883 -0.0085401372 0.0095763712 -0.031303065 -0.0038937175 -215.24883 0 951100 -215.24883 -215.24883 -0.0033155353 -0.0047610931 -0.0033712092 -0.0018143037 -215.24883 0 951200 -215.24883 -215.24883 -8.0366352e-05 -0.00014875138 -1.2708861e-05 -7.9638813e-05 -215.24883 0 951300 -215.24883 -215.24883 9.0461684e-07 6.7535059e-07 6.8632611e-07 1.3521738e-06 -215.24883 0 951400 -215.24883 -215.24883 -3.7752031e-09 2.4481244e-08 -2.5184078e-08 -1.0622775e-08 -215.24883 0 951500 -215.24883 -215.24883 3.1006052e-09 7.1833569e-10 4.7628428e-09 3.8206372e-09 -215.24883 0 951600 -215.24883 -215.24883 8.7664122e-10 1.6497065e-09 1.6436862e-10 8.1584856e-10 -215.24883 0 951682 -215.24883 -215.24883 -1.6518578e-09 -2.0719092e-09 -1.1492763e-09 -1.7343878e-09 -215.24883 0 Loop time of 62.5422 on 1 procs for 1440 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 = -215.248192294 -215.248828411 -215.248828411 Force two-norm initial, final = 0.381506 9.22086e-12 Force max component initial, final = 0.249809 6.44572e-12 Final line search alpha, max atom move = 1 6.44572e-12 Iterations, force evaluations = 1440 2880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.02 | 58.02 | 58.02 | 0.0 | 92.77 Neigh | 0.99173 | 0.99173 | 0.99173 | 0.0 | 1.59 Comm | 1.1323 | 1.1323 | 1.1323 | 0.0 | 1.81 Output | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.00 Modify | 0.020654 | 0.020654 | 0.020654 | 0.0 | 0.03 Other | | 2.377 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951682 -215.1962 -215.1962 22.431015 19.777428 -73.164697 120.68032 -215.1962 0 951700 -215.19729 -215.19729 -2.7233158 -4.5766918 -2.5082824 -1.0849731 -215.19729 0 951800 -215.19749 -215.19749 -0.44011745 -0.44441027 0.4472221 -1.3231642 -215.19749 0 951900 -215.1975 -215.1975 -0.026491989 -0.48191304 0.10120471 0.30123236 -215.1975 0 952000 -215.1975 -215.1975 0.0037758703 0.62035352 -0.31099837 -0.29802754 -215.1975 0 952100 -215.19751 -215.19751 0.084378842 0.10479167 0.046153678 0.10219118 -215.19751 0 952200 -215.19751 -215.19751 0.016754999 0.026434516 0.014266292 0.0095641891 -215.19751 0 952300 -215.19751 -215.19751 0.028463693 0.074258423 0.01360548 -0.002472825 -215.19751 0 952400 -215.19751 -215.19751 0.0057289278 0.036429389 -0.027944071 0.0087014652 -215.19751 0 952500 -215.19751 -215.19751 5.1496471e-05 7.336898e-05 -2.1176366e-05 0.0001022968 -215.19751 0 952600 -215.19751 -215.19751 -1.0917888e-08 -5.6748386e-07 -5.7496136e-07 1.1096916e-06 -215.19751 0 952700 -215.19751 -215.19751 -3.6085983e-09 -1.1690759e-09 -6.8682697e-09 -2.7884493e-09 -215.19751 0 952800 -215.19751 -215.19751 2.2876665e-09 3.5918127e-09 2.481849e-10 3.0230019e-09 -215.19751 0 952862 -215.19751 -215.19751 7.3887766e-11 5.3017232e-11 1.0221816e-10 6.6427903e-11 -215.19751 0 Loop time of 52.0462 on 1 procs for 1180 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 = -215.196203345 -215.197505142 -215.197505142 Force two-norm initial, final = 0.451022 1.05756e-12 Force max component initial, final = 0.375505 3.22277e-13 Final line search alpha, max atom move = 1 3.22277e-13 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.759 | 47.759 | 47.759 | 0.0 | 91.76 Neigh | 1.5654 | 1.5654 | 1.5654 | 0.0 | 3.01 Comm | 0.79112 | 0.79112 | 0.79112 | 0.0 | 1.52 Output | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.00 Modify | 0.0032804 | 0.0032804 | 0.0032804 | 0.0 | 0.01 Other | | 1.927 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 128 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952862 -215.12958 -215.12958 28.879964 -5.5146552 -65.163908 157.31846 -215.12958 0 952900 -215.13154 -215.13154 9.1638452 16.807715 1.4660968 9.2177236 -215.13154 0 953000 -215.13168 -215.13168 -1.2141919 -2.4987786 -0.68495094 -0.45884608 -215.13168 0 953100 -215.13168 -215.13168 0.068675201 0.62746687 -0.10725305 -0.31418822 -215.13168 0 953200 -215.13168 -215.13168 -0.4285575 -0.25244459 -0.36380777 -0.66942014 -215.13168 0 953300 -215.13169 -215.13169 0.030619779 0.030637106 0.026852432 0.034369798 -215.13169 0 953400 -215.13169 -215.13169 0.0011553601 0.00074075494 0.0012673485 0.0014579767 -215.13169 0 953500 -215.13169 -215.13169 0.00040524654 -0.0018889789 0.0017448925 0.001359826 -215.13169 0 953600 -215.13169 -215.13169 9.1301954e-06 6.8448179e-06 6.3970463e-06 1.4148722e-05 -215.13169 0 953700 -215.13169 -215.13169 -2.0957231e-07 1.1096817e-07 -1.7964734e-07 -5.6003776e-07 -215.13169 0 953770 -215.13169 -215.13169 -2.634763e-08 8.0209438e-09 -3.7129954e-08 -4.9933881e-08 -215.13169 0 Loop time of 39.5211 on 1 procs for 908 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 = -215.129577487 -215.131685808 -215.131685808 Force two-norm initial, final = 0.540826 2.11363e-10 Force max component initial, final = 0.489574 1.55355e-10 Final line search alpha, max atom move = 1 1.55355e-10 Iterations, force evaluations = 908 1815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.374 | 36.374 | 36.374 | 0.0 | 92.04 Neigh | 0.78081 | 0.78081 | 0.78081 | 0.0 | 1.98 Comm | 0.83093 | 0.83093 | 0.83093 | 0.0 | 2.10 Output | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.00 Modify | 0.022863 | 0.022863 | 0.022863 | 0.0 | 0.06 Other | | 1.512 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953770 -215.05197 -215.05197 34.450802 -28.625661 -56.030656 188.00872 -215.05197 0 953800 -215.05454 -215.05454 -4.7531217 -21.369864 5.7607057 1.3497935 -215.05454 0 953900 -215.05484 -215.05484 -1.11567 -2.2274171 -1.4424327 0.32283961 -215.05484 0 954000 -215.05484 -215.05484 -0.34761994 0.3332909 -1.0427608 -0.33338989 -215.05484 0 954100 -215.05484 -215.05484 -0.0076458646 -0.016643579 0.024954551 -0.031248566 -215.05484 0 954200 -215.05484 -215.05484 4.8614878e-05 -2.3027235e-05 -0.00058346366 0.00075233553 -215.05484 0 954300 -215.05484 -215.05484 3.284933e-05 1.7235283e-05 5.3760203e-05 2.7552504e-05 -215.05484 0 954400 -215.05484 -215.05484 3.0059479e-06 3.1206323e-06 3.2559047e-06 2.6413068e-06 -215.05484 0 954490 -215.05484 -215.05484 -1.3017906e-07 -1.3754627e-07 -1.1942488e-07 -1.3356603e-07 -215.05484 0 Loop time of 31.8553 on 1 procs for 720 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 = -215.05196858 -215.054841107 -215.054841107 Force two-norm initial, final = 0.629797 7.03967e-10 Force max component initial, final = 0.585188 4.28283e-10 Final line search alpha, max atom move = 1 4.28283e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.035 | 29.035 | 29.035 | 0.0 | 91.15 Neigh | 1.0159 | 1.0159 | 1.0159 | 0.0 | 3.19 Comm | 0.44123 | 0.44123 | 0.44123 | 0.0 | 1.39 Output | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.00 Modify | 0.038858 | 0.038858 | 0.038858 | 0.0 | 0.12 Other | | 1.324 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954490 -214.96774 -214.96774 37.708455 -48.291768 -46.897348 208.31448 -214.96774 0 954500 -214.97034 -214.97034 13.851803 20.427357 8.2588549 12.869197 -214.97034 0 954600 -214.97112 -214.97112 3.2389229 6.0116616 -1.4820075 5.1871147 -214.97112 0 954700 -214.97114 -214.97114 0.16704078 0.21399848 0.13120124 0.15592261 -214.97114 0 954800 -214.97114 -214.97114 0.023102086 0.031598412 0.015794939 0.021912906 -214.97114 0 954900 -214.97114 -214.97114 0.026121014 0.035553314 0.015327935 0.027481794 -214.97114 0 954973 -214.97114 -214.97114 4.7815321e-06 -2.6359342e-06 -2.4548491e-06 1.943538e-05 -214.97114 0 Loop time of 22.04 on 1 procs for 483 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 = -214.967736422 -214.971137863 -214.971137863 Force two-norm initial, final = 0.69545 3.81077e-07 Force max component initial, final = 0.648537 8.04342e-08 Final line search alpha, max atom move = 0.5 4.02171e-08 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.342 | 19.342 | 19.342 | 0.0 | 87.76 Neigh | 1.4616 | 1.4616 | 1.4616 | 0.0 | 6.63 Comm | 0.3767 | 0.3767 | 0.3767 | 0.0 | 1.71 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.00 Modify | 0.0013077 | 0.0013077 | 0.0013077 | 0.0 | 0.01 Other | | 0.8581 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 114 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954973 -214.88123 -214.88123 39.659294 -62.260025 -38.075091 219.313 -214.88123 0 955000 -214.88452 -214.88452 1.7152917 5.3109235 -0.76317713 0.59812871 -214.88452 0 955100 -214.88481 -214.88481 0.79806734 -1.5648139 1.4852607 2.4737552 -214.88481 0 955200 -214.88482 -214.88482 0.57616635 1.467105 -1.096944 1.358338 -214.88482 0 955300 -214.88483 -214.88483 0.97097809 1.1620779 0.57065568 1.1802007 -214.88483 0 955400 -214.88485 -214.88485 1.4489703 0.80589444 2.5138781 1.0271383 -214.88485 0 955500 -214.88485 -214.88485 0.087400182 -0.26261356 0.10204926 0.42276485 -214.88485 0 955600 -214.88485 -214.88485 -0.096526279 -0.085824918 0.034691319 -0.23844524 -214.88485 0 955700 -214.88485 -214.88485 -0.16530872 -0.11574836 -0.039699172 -0.34047864 -214.88485 0 955800 -214.88485 -214.88485 0.0023624883 0.0025640247 0.0014019776 0.0031214627 -214.88485 0 955900 -214.88485 -214.88485 -7.9537602e-06 4.0216914e-06 -1.883623e-05 -9.0467421e-06 -214.88485 0 955996 -214.88485 -214.88485 -5.696829e-07 1.4690248e-06 -2.0318589e-06 -1.1462147e-06 -214.88485 0 Loop time of 45.0922 on 1 procs for 1023 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 = -214.881228509 -214.884849415 -214.884849415 Force two-norm initial, final = 0.733972 9.02813e-09 Force max component initial, final = 0.682953 6.32915e-09 Final line search alpha, max atom move = 1 6.32915e-09 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.009 | 41.009 | 41.009 | 0.0 | 90.94 Neigh | 1.3987 | 1.3987 | 1.3987 | 0.0 | 3.10 Comm | 0.94738 | 0.94738 | 0.94738 | 0.0 | 2.10 Output | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.00 Modify | 0.0028305 | 0.0028305 | 0.0028305 | 0.0 | 0.01 Other | | 1.734 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75022 ave 75022 max 75022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75022 Ave neighs/atom = 646.741 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955996 -214.79637 -214.79637 39.080018 -70.881234 -30.599967 218.72126 -214.79637 0 956000 -214.79854 -214.79854 65.267564 157.99964 -4.0318487 41.8349 -214.79854 0 956100 -214.79986 -214.79986 5.5157425 12.489372 1.1642158 2.8936398 -214.79986 0 956200 -214.79987 -214.79987 0.23892947 -0.90715885 1.1419591 0.4819882 -214.79987 0 956300 -214.79988 -214.79988 -0.18311813 0.051770133 -0.2929215 -0.30820303 -214.79988 0 956400 -214.79988 -214.79988 -0.011927026 -0.008710339 -0.00084467231 -0.026226068 -214.79988 0 956500 -214.79988 -214.79988 -0.081622989 -0.2276753 -0.027086211 0.0098925429 -214.79988 0 956600 -214.79988 -214.79988 -0.001670833 -0.004538554 0.024702173 -0.025176118 -214.79988 0 956700 -214.79988 -214.79988 -0.002742596 -0.016457332 -0.00019785962 0.0084274034 -214.79988 0 956800 -214.79988 -214.79988 -0.0011851716 -0.0020123266 -0.0017532402 0.00021005198 -214.79988 0 956900 -214.79988 -214.79988 -0.00035105222 0.00018555688 0.00022103155 -0.0014597451 -214.79988 0 957000 -214.79988 -214.79988 -0.00054046327 0.00011555971 0.00019459992 -0.0019315494 -214.79988 0 957100 -214.79988 -214.79988 -0.0016649463 -0.0030262675 -0.00080872523 -0.0011598463 -214.79988 0 957200 -214.79988 -214.79988 -3.8104372e-05 -0.00011919311 -0.00019955536 0.00020443536 -214.79988 0 957300 -214.79988 -214.79988 -8.1221394e-06 -2.206794e-05 -2.1599366e-05 1.9300888e-05 -214.79988 0 957400 -214.79988 -214.79988 -4.3273844e-06 -2.1712409e-05 -3.6172652e-05 4.4902907e-05 -214.79988 0 957473 -214.79988 -214.79988 -1.6544736e-07 -1.6599527e-07 -1.7793941e-07 -1.5240741e-07 -214.79988 0 Loop time of 64.5079 on 1 procs for 1477 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 = -214.796372285 -214.799878797 -214.799878797 Force two-norm initial, final = 0.736359 1.94085e-09 Force max component initial, final = 0.6813 5.5441e-10 Final line search alpha, max atom move = 0.5 2.77205e-10 Iterations, force evaluations = 1477 2954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.799 | 59.799 | 59.799 | 0.0 | 92.70 Neigh | 1.4647 | 1.4647 | 1.4647 | 0.0 | 2.27 Comm | 1.0576 | 1.0576 | 1.0576 | 0.0 | 1.64 Output | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.00 Modify | 0.0040257 | 0.0040257 | 0.0040257 | 0.0 | 0.01 Other | | 2.182 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74978 ave 74978 max 74978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74978 Ave neighs/atom = 646.362 Neighbor list builds = 124 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957473 -214.7965 -214.7965 1.8300834 -0.21909385 -3.1266974 8.8360416 -214.7965 0 957500 -214.79651 -214.79651 -0.13824341 -0.36363687 -0.1831126 0.13201922 -214.79651 0 957600 -214.79651 -214.79651 0.089516019 0.15223371 0.12250042 -0.0061860721 -214.79651 0 957700 -214.79651 -214.79651 -0.020345353 -0.057212351 -0.031070097 0.027246389 -214.79651 0 957800 -214.79651 -214.79651 0.035496156 0.029105735 0.044477902 0.03290483 -214.79651 0 957900 -214.79651 -214.79651 0.012563152 0.01119477 0.015071943 0.011422743 -214.79651 0 958000 -214.79651 -214.79651 2.9776591e-06 1.1057128e-05 2.3259948e-05 -2.5384098e-05 -214.79651 0 958100 -214.79651 -214.79651 5.1280891e-08 8.0872416e-07 -7.1026174e-07 5.5380251e-08 -214.79651 0 958200 -214.79651 -214.79651 1.3492168e-09 -1.2822421e-10 1.9245662e-09 2.2513083e-09 -214.79651 0 958256 -214.79651 -214.79651 3.0551133e-10 3.4066627e-08 -4.0946034e-08 7.7959405e-09 -214.79651 0 Loop time of 33.2886 on 1 procs for 783 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 = -214.796501969 -214.796507536 -214.796507536 Force two-norm initial, final = 0.0297246 1.6825e-10 Force max component initial, final = 0.0275314 1.27583e-10 Final line search alpha, max atom move = 1 1.27583e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.337 | 31.337 | 31.337 | 0.0 | 94.14 Neigh | 0.049047 | 0.049047 | 0.049047 | 0.0 | 0.15 Comm | 0.72746 | 0.72746 | 0.72746 | 0.0 | 2.19 Output | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.00 Modify | 0.0023642 | 0.0023642 | 0.0023642 | 0.0 | 0.01 Other | | 1.172 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74966 ave 74966 max 74966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74966 Ave neighs/atom = 646.259 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 : 958256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958256 -214.7127 -214.7127 37.262507 -74.330303 -24.517805 210.63563 -214.7127 0 958300 -214.71559 -214.71559 -4.0527651 -5.2179955 0.81375615 -7.754056 -214.71559 0 958400 -214.71584 -214.71584 0.31386737 -0.081233601 0.95628017 0.066555548 -214.71584 0 958500 -214.71586 -214.71586 -0.0049992695 0.033554937 -0.070169079 0.021616334 -214.71586 0 958600 -214.71586 -214.71586 0.046878623 0.00025423039 0.11889936 0.02148228 -214.71586 0 958700 -214.71586 -214.71586 -0.00013160653 -0.0053119645 -0.0089453198 0.013862465 -214.71586 0 958800 -214.71586 -214.71586 -0.00051442106 0.00030812408 0.0022214349 -0.0040728221 -214.71586 0 958900 -214.71586 -214.71586 0.001940059 0.00082612156 0.0023199694 0.0026740859 -214.71586 0 959000 -214.71586 -214.71586 3.5370644e-06 0.0012835836 -0.002636392 0.0013634196 -214.71586 0 959100 -214.71586 -214.71586 -7.1871596e-08 -1.1723001e-06 1.5739663e-06 -6.1728101e-07 -214.71586 0 959200 -214.71586 -214.71586 -8.4782561e-09 -1.272219e-09 -5.4789684e-08 3.0627135e-08 -214.71586 0 959300 -214.71586 -214.71586 -3.4393058e-09 -8.6043354e-09 -3.4469212e-09 1.7333394e-09 -214.71586 0 959318 -214.71586 -214.71586 1.4748047e-09 -1.7332903e-09 -2.7141268e-09 8.8718313e-09 -214.71586 0 Loop time of 44.746 on 1 procs for 1062 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 = -214.712701876 -214.715858716 -214.715858716 Force two-norm initial, final = 0.713138 2.98464e-11 Force max component initial, final = 0.656309 2.76374e-11 Final line search alpha, max atom move = 1 2.76374e-11 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.923 | 40.923 | 40.923 | 0.0 | 91.46 Neigh | 1.2547 | 1.2547 | 1.2547 | 0.0 | 2.80 Comm | 0.67772 | 0.67772 | 0.67772 | 0.0 | 1.51 Output | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.00 Modify | 0.0029192 | 0.0029192 | 0.0029192 | 0.0 | 0.01 Other | | 1.887 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74930 ave 74930 max 74930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74930 Ave neighs/atom = 645.948 Neighbor list builds = 111 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959318 -214.64003 -214.64003 33.806502 -72.356654 -19.235556 193.01171 -214.64003 0 959400 -214.64258 -214.64258 -0.3113223 -0.60438201 -0.33439164 0.0048067364 -214.64258 0 959500 -214.64263 -214.64263 0.4289578 0.38192953 0.42058517 0.48435871 -214.64263 0 959600 -214.64263 -214.64263 -0.059047277 -0.48612211 -0.44643687 0.75541714 -214.64263 0 959700 -214.64263 -214.64263 0.068140059 0.093882285 -0.042745751 0.15328364 -214.64263 0 959800 -214.64263 -214.64263 0.0022269274 0.0029061378 0.0019704377 0.0018042068 -214.64263 0 959900 -214.64263 -214.64263 0.00047229016 0.0011566254 0.00091368971 -0.00065344464 -214.64263 0 959985 -214.64263 -214.64263 2.3519998e-06 -0.00058703276 0.00022442394 0.00036966482 -214.64263 0 Loop time of 27.541 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.640030435 -214.642629988 -214.642629988 Force two-norm initial, final = 0.656894 2.52647e-06 Force max component initial, final = 0.601564 1.83053e-06 Final line search alpha, max atom move = 1 1.83053e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.081 | 25.081 | 25.081 | 0.0 | 91.07 Neigh | 0.90809 | 0.90809 | 0.90809 | 0.0 | 3.30 Comm | 0.46196 | 0.46196 | 0.46196 | 0.0 | 1.68 Output | 0.020683 | 0.020683 | 0.020683 | 0.0 | 0.08 Modify | 0.001847 | 0.001847 | 0.001847 | 0.0 | 0.01 Other | | 1.067 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959985 -214.57687 -214.57687 29.582025 -66.208566 -14.473543 169.42818 -214.57687 0 960000 -214.57843 -214.57843 -0.97943569 -10.518543 18.00869 -10.428455 -214.57843 0 960100 -214.57881 -214.57881 -1.1734111 -0.73683388 0.3462834 -3.1296827 -214.57881 0 960200 -214.57883 -214.57883 -1.2887343 -1.0997573 -1.2996655 -1.4667802 -214.57883 0 960300 -214.57884 -214.57884 0.67073278 0.71784962 0.57143899 0.72290973 -214.57884 0 960400 -214.57884 -214.57884 0.63563889 0.092719959 1.0668947 0.74730206 -214.57884 0 960500 -214.57884 -214.57884 -0.0037899964 -0.0041101051 0.020273099 -0.027532983 -214.57884 0 960600 -214.57884 -214.57884 0.023243754 0.0041914573 0.047873819 0.017665986 -214.57884 0 960700 -214.57884 -214.57884 -3.1529908e-06 -8.2142767e-05 9.8043528e-05 -2.5359734e-05 -214.57884 0 960800 -214.57884 -214.57884 2.9026554e-06 3.2952845e-06 -2.6364033e-06 8.0490849e-06 -214.57884 0 960900 -214.57884 -214.57884 -4.2581105e-07 -9.1374424e-07 -4.1523005e-07 5.1541133e-08 -214.57884 0 961000 -214.57884 -214.57884 1.4573018e-09 8.6686346e-10 -1.2742608e-09 4.7793026e-09 -214.57884 0 961100 -214.57884 -214.57884 -4.2610636e-10 -9.1007367e-10 -1.4508671e-10 -2.2315869e-10 -214.57884 0 961121 -214.57884 -214.57884 -1.0671097e-09 1.463379e-11 -6.3271347e-10 -2.5832495e-09 -214.57884 0 Loop time of 47.7209 on 1 procs for 1136 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.57687477 -214.578841578 -214.578841578 Force two-norm initial, final = 0.578924 8.36151e-12 Force max component initial, final = 0.528199 8.05221e-12 Final line search alpha, max atom move = 1 8.05221e-12 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.96 | 42.96 | 42.96 | 0.0 | 90.02 Neigh | 2.0886 | 2.0886 | 2.0886 | 0.0 | 4.38 Comm | 0.8139 | 0.8139 | 0.8139 | 0.0 | 1.71 Output | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.00 Modify | 0.023521 | 0.023521 | 0.023521 | 0.0 | 0.05 Other | | 1.834 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 Neighbor list builds = 178 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961121 -214.52467 -214.52467 24.614008 -56.625779 -10.648901 141.1167 -214.52467 0 961200 -214.526 -214.526 -0.98899705 -0.89385393 -0.19500745 -1.8781298 -214.526 0 961300 -214.52602 -214.52602 0.063425017 -0.10696087 -0.14093709 0.43817301 -214.52602 0 961400 -214.52602 -214.52602 -0.13331402 -0.34388311 0.2769564 -0.33301536 -214.52602 0 961500 -214.52602 -214.52602 -0.12622645 -0.045090198 -0.22701497 -0.10657418 -214.52602 0 961538 -214.52602 -214.52602 0.0030758308 0.0060189891 0.0013036814 0.001904822 -214.52602 0 Loop time of 17.3786 on 1 procs for 417 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.524674694 -214.526022455 -214.526022455 Force two-norm initial, final = 0.48353 2.34677e-05 Force max component initial, final = 0.440039 1.87757e-05 Final line search alpha, max atom move = 1 1.87757e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.981 | 15.981 | 15.981 | 0.0 | 91.96 Neigh | 0.57185 | 0.57185 | 0.57185 | 0.0 | 3.29 Comm | 0.23252 | 0.23252 | 0.23252 | 0.0 | 1.34 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.01 Other | | 0.5922 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74654 ave 74654 max 74654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74654 Ave neighs/atom = 643.569 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 : 961538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961538 -214.48446 -214.48446 19.092298 -44.808711 -7.3408293 109.42643 -214.48446 0 961600 -214.48523 -214.48523 -1.7951438 -5.6244462 -0.8348165 1.0738312 -214.48523 0 961700 -214.48526 -214.48526 0.0055784075 0.038306271 0.072793201 -0.094364249 -214.48526 0 961800 -214.48526 -214.48526 -0.056116893 -0.053170806 -0.016001863 -0.09917801 -214.48526 0 961900 -214.48526 -214.48526 0.01425598 0.048743584 -0.059658626 0.053682981 -214.48526 0 962000 -214.48526 -214.48526 -0.0068566059 -0.021519868 -0.008548707 0.0094987573 -214.48526 0 962100 -214.48526 -214.48526 0.0012248319 0.0036016725 -0.003229778 0.0033026011 -214.48526 0 962200 -214.48526 -214.48526 0.00015127497 5.3302124e-05 0.0002692259 0.00013129689 -214.48526 0 962300 -214.48526 -214.48526 -3.1404065e-06 -0.00010356777 9.5174135e-05 -1.0275815e-06 -214.48526 0 962400 -214.48526 -214.48526 2.0997629e-08 2.3028772e-08 4.9640194e-08 -9.6760784e-09 -214.48526 0 962475 -214.48526 -214.48526 -3.0918599e-09 1.264387e-09 -1.1421688e-08 8.8172084e-10 -214.48526 0 Loop time of 38.5083 on 1 procs for 937 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.484455759 -214.485261037 -214.485261037 Force two-norm initial, final = 0.375795 3.64791e-11 Force max component initial, final = 0.341288 3.56268e-11 Final line search alpha, max atom move = 1 3.56268e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.349 | 35.349 | 35.349 | 0.0 | 91.80 Neigh | 0.89265 | 0.89265 | 0.89265 | 0.0 | 2.32 Comm | 0.59821 | 0.59821 | 0.59821 | 0.0 | 1.55 Output | 0.016789 | 0.016789 | 0.016789 | 0.0 | 0.04 Modify | 0.0026395 | 0.0026395 | 0.0026395 | 0.0 | 0.01 Other | | 1.649 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74610 ave 74610 max 74610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74610 Ave neighs/atom = 643.19 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962475 -214.4569 -214.4569 12.84231 -31.254648 -4.907878 74.689455 -214.4569 0 962500 -214.45723 -214.45723 1.3077206 -1.3006244 3.3598213 1.8639648 -214.45723 0 962600 -214.45727 -214.45727 0.65470463 1.2246844 0.34472475 0.39470474 -214.45727 0 962700 -214.45727 -214.45727 -0.089353683 0.54472445 -0.47565693 -0.33712857 -214.45727 0 962800 -214.45728 -214.45728 -0.12831019 0.097369189 -0.40876732 -0.073532449 -214.45728 0 962900 -214.45728 -214.45728 -0.27117989 -0.29928357 -0.25247934 -0.26177676 -214.45728 0 963000 -214.45728 -214.45728 0.0020562228 0.047597543 -0.042312037 0.00088316248 -214.45728 0 963100 -214.45728 -214.45728 0.011360267 0.025646419 -0.015079478 0.02351386 -214.45728 0 963200 -214.45728 -214.45728 0.00065404269 -0.0018969676 0.0040821946 -0.00022309895 -214.45728 0 963250 -214.45728 -214.45728 -9.0288264e-07 1.5017955e-06 7.7899571e-07 -4.9894391e-06 -214.45728 0 Loop time of 31.631 on 1 procs for 775 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 = -214.456895015 -214.457276075 -214.457276075 Force two-norm initial, final = 0.257353 6.27792e-07 Force max component initial, final = 0.232984 1.52808e-07 Final line search alpha, max atom move = 0.5 7.64038e-08 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.965 | 28.965 | 28.965 | 0.0 | 91.57 Neigh | 0.49636 | 0.49636 | 0.49636 | 0.0 | 1.57 Comm | 0.74701 | 0.74701 | 0.74701 | 0.0 | 2.36 Output | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.00 Modify | 0.0020769 | 0.0020769 | 0.0020769 | 0.0 | 0.01 Other | | 1.42 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74606 ave 74606 max 74606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74606 Ave neighs/atom = 643.155 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 : 963250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963250 -214.44243 -214.44243 7.0238122 -16.278718 -2.2789174 39.629072 -214.44243 0 963300 -214.44254 -214.44254 0.279406 -0.16595592 1.074482 -0.070308117 -214.44254 0 963400 -214.44254 -214.44254 -0.40662102 -0.67661951 -0.21485183 -0.32839171 -214.44254 0 963500 -214.44254 -214.44254 -0.022045755 -0.016507323 -0.0084263752 -0.041203567 -214.44254 0 963579 -214.44254 -214.44254 0.00015483451 0.00044239661 0.00027787458 -0.00025576768 -214.44254 0 Loop time of 13.5563 on 1 procs for 329 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.442434138 -214.442544996 -214.442544996 Force two-norm initial, final = 0.136203 2.64914e-06 Force max component initial, final = 0.123631 1.38029e-06 Final line search alpha, max atom move = 1 1.38029e-06 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.428 | 12.428 | 12.428 | 0.0 | 91.67 Neigh | 0.32869 | 0.32869 | 0.32869 | 0.0 | 2.42 Comm | 0.21543 | 0.21543 | 0.21543 | 0.0 | 1.59 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.021351 | 0.021351 | 0.021351 | 0.0 | 0.16 Other | | 0.5631 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74594 ave 74594 max 74594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74594 Ave neighs/atom = 643.052 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 : 963579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963579 -214.44128 -214.44128 0.58279913 -1.4749326 -0.15692886 3.3802588 -214.44128 0 963600 -214.44128 -214.44128 -0.74066081 -1.2893439 -1.2306195 0.29798093 -214.44128 0 963700 -214.44128 -214.44128 -0.54302144 -0.59670829 -0.55531836 -0.47703767 -214.44128 0 963800 -214.44128 -214.44128 -0.30296294 -0.32800765 -0.30816246 -0.27271872 -214.44128 0 963900 -214.44128 -214.44128 0.036372063 -0.098778311 -0.10160018 0.30949468 -214.44128 0 964000 -214.44128 -214.44128 0.011629791 0.034901819 -0.037511243 0.037498796 -214.44128 0 964100 -214.44128 -214.44128 -0.00026914926 -0.001006919 0.0014933668 -0.0012938956 -214.44128 0 964200 -214.44128 -214.44128 -0.00010293037 0.00086350695 -0.00016721886 -0.0010050792 -214.44128 0 964295 -214.44128 -214.44128 7.5023378e-08 2.6975644e-07 -2.2887844e-07 1.8419213e-07 -214.44128 0 Loop time of 28.8556 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.441277054 -214.441284538 -214.441284538 Force two-norm initial, final = 0.013258 3.15539e-08 Force max component initial, final = 0.010546 7.16321e-09 Final line search alpha, max atom move = 1 7.16321e-09 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.315 | 27.315 | 27.315 | 0.0 | 94.66 Neigh | 0.053166 | 0.053166 | 0.053166 | 0.0 | 0.18 Comm | 0.43839 | 0.43839 | 0.43839 | 0.0 | 1.52 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.0018313 | 0.0018313 | 0.0018313 | 0.0 | 0.01 Other | | 1.047 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74590 ave 74590 max 74590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74590 Ave neighs/atom = 643.017 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 : 964295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964295 -214.45343 -214.45343 -5.8885171 13.058799 1.9771108 -32.701461 -214.45343 0 964300 -214.45348 -214.45348 -4.6112169 4.3273899 -10.356304 -7.8047362 -214.45348 0 964400 -214.45351 -214.45351 0.036017864 0.56030719 -0.22345067 -0.22880293 -214.45351 0 964500 -214.45351 -214.45351 0.15515207 -0.27375349 0.20459845 0.53461125 -214.45351 0 964600 -214.45351 -214.45351 -0.048020765 -0.12081431 0.0074286563 -0.030676639 -214.45351 0 964700 -214.45351 -214.45351 7.5422276e-05 3.2182418e-05 -0.00071529044 0.00090937485 -214.45351 0 964800 -214.45351 -214.45351 0.0058949109 0.0088522183 0.005877606 0.0029549083 -214.45351 0 964900 -214.45351 -214.45351 9.5190906e-06 1.514283e-05 0.00011416709 -0.00010075265 -214.45351 0 965000 -214.45351 -214.45351 -1.8936064e-07 3.5968682e-07 -5.1296486e-07 -4.1480389e-07 -214.45351 0 965062 -214.45351 -214.45351 -1.3308873e-08 -8.1540044e-07 -7.9331687e-07 1.5687907e-06 -214.45351 0 Loop time of 31.1848 on 1 procs for 767 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 = -214.453430301 -214.453508164 -214.453508164 Force two-norm initial, final = 0.112009 3.77675e-08 Force max component initial, final = 0.102025 9.56054e-09 Final line search alpha, max atom move = 0.5 4.78027e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.231 | 29.231 | 29.231 | 0.0 | 93.73 Neigh | 0.35353 | 0.35353 | 0.35353 | 0.0 | 1.13 Comm | 0.4676 | 0.4676 | 0.4676 | 0.0 | 1.50 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.00 Modify | 0.022574 | 0.022574 | 0.022574 | 0.0 | 0.07 Other | | 1.11 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74626 ave 74626 max 74626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74626 Ave neighs/atom = 643.328 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 : 965062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965062 -214.47874 -214.47874 -11.562953 28.002943 4.2991511 -66.990952 -214.47874 0 965100 -214.47904 -214.47904 -0.98514865 -1.159078 -2.3860831 0.58971516 -214.47904 0 965200 -214.47906 -214.47906 -0.092615146 -0.14468112 0.12500898 -0.2581733 -214.47906 0 965300 -214.47906 -214.47906 -0.18360674 -0.081127949 -0.13089931 -0.33879296 -214.47906 0 965400 -214.47906 -214.47906 -0.08567471 0.033777224 -0.014919758 -0.2758816 -214.47906 0 965500 -214.47906 -214.47906 -0.023227246 -0.0068855674 -0.013219859 -0.049576311 -214.47906 0 965600 -214.47906 -214.47906 -0.00015043791 -0.0014040329 0.001092658 -0.00013993882 -214.47906 0 965700 -214.47906 -214.47906 -6.2507628e-05 3.900557e-05 -7.7119272e-05 -0.00014940918 -214.47906 0 965800 -214.47906 -214.47906 1.5091015e-08 -9.27955e-08 -3.2463463e-08 1.7053201e-07 -214.47906 0 965829 -214.47906 -214.47906 9.8451618e-08 8.7684268e-08 1.0699387e-07 1.0067671e-07 -214.47906 0 Loop time of 31.1963 on 1 procs for 767 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 = -214.478744561 -214.479057427 -214.479057427 Force two-norm initial, final = 0.230751 5.8311e-09 Force max component initial, final = 0.208995 1.43084e-09 Final line search alpha, max atom move = 0.5 7.15419e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.232 | 29.232 | 29.232 | 0.0 | 93.70 Neigh | 0.42588 | 0.42588 | 0.42588 | 0.0 | 1.37 Comm | 0.37345 | 0.37345 | 0.37345 | 0.0 | 1.20 Output | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.00 Modify | 0.0021076 | 0.0021076 | 0.0021076 | 0.0 | 0.01 Other | | 1.162 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74654 ave 74654 max 74654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74654 Ave neighs/atom = 643.569 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 : 965829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965829 -214.5168 -214.5168 -17.753756 40.180082 6.750904 -100.19225 -214.5168 0 965900 -214.51748 -214.51748 0.65864146 4.3126511 0.6899438 -3.0266705 -214.51748 0 966000 -214.51749 -214.51749 -0.44331184 -1.5527209 -1.0652689 1.2880543 -214.51749 0 966100 -214.5175 -214.5175 -0.22087017 -0.27200801 -0.31186813 -0.078734381 -214.5175 0 966200 -214.5175 -214.5175 -0.31704768 -0.73576165 -0.25405452 0.038673122 -214.5175 0 966300 -214.5175 -214.5175 0.00034269043 -0.0038168617 -0.0014288179 0.0062737509 -214.5175 0 966400 -214.5175 -214.5175 0.000173847 0.0023708453 -0.00064032983 -0.0012089744 -214.5175 0 966500 -214.5175 -214.5175 5.5871512e-05 5.011271e-05 0.00016695714 -4.9455313e-05 -214.5175 0 966600 -214.5175 -214.5175 -2.2309244e-07 -3.5032889e-07 -2.8445753e-07 -3.4490917e-08 -214.5175 0 966664 -214.5175 -214.5175 -7.2392651e-10 2.6088818e-09 3.6451462e-09 -8.4258075e-09 -214.5175 0 Loop time of 34.3451 on 1 procs for 835 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.51679756 -214.517496298 -214.517496298 Force two-norm initial, final = 0.343093 3.37979e-11 Force max component initial, final = 0.312544 2.62858e-11 Final line search alpha, max atom move = 1 2.62858e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.813 | 31.813 | 31.813 | 0.0 | 92.63 Neigh | 0.69495 | 0.69495 | 0.69495 | 0.0 | 2.02 Comm | 0.56889 | 0.56889 | 0.56889 | 0.0 | 1.66 Output | 0.020824 | 0.020824 | 0.020824 | 0.0 | 0.06 Modify | 0.0022869 | 0.0022869 | 0.0022869 | 0.0 | 0.01 Other | | 1.245 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74658 ave 74658 max 74658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74658 Ave neighs/atom = 643.603 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966664 -214.56695 -214.56695 -22.95965 51.670692 9.7690855 -130.31873 -214.56695 0 966700 -214.56805 -214.56805 1.4476925 -0.78591846 13.86432 -8.7353238 -214.56805 0 966800 -214.56813 -214.56813 -0.46158805 -0.97118315 -0.57884316 0.16526217 -214.56813 0 966900 -214.56814 -214.56814 -0.65489379 -0.29170287 -0.11722086 -1.5557577 -214.56814 0 967000 -214.56814 -214.56814 -0.36369655 -0.26098175 0.10107549 -0.9311834 -214.56814 0 967100 -214.56815 -214.56815 -0.1280545 -0.26360599 -0.099714239 -0.020843278 -214.56815 0 967200 -214.56815 -214.56815 -0.040107141 -0.020925737 -0.011277489 -0.088118198 -214.56815 0 967300 -214.56815 -214.56815 -0.083090602 -0.07989758 -0.11233886 -0.057035364 -214.56815 0 967400 -214.56815 -214.56815 -0.026855208 -0.063538497 -0.019633214 0.0026060875 -214.56815 0 967500 -214.56815 -214.56815 -0.00037713537 -7.7517686e-05 -0.0001792681 -0.00087462032 -214.56815 0 967529 -214.56815 -214.56815 0.00060315528 0.00025883094 0.00054631472 0.0010043202 -214.56815 0 Loop time of 35.8637 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.5669492 -214.568151058 -214.568151058 Force two-norm initial, final = 0.445769 5.82626e-06 Force max component initial, final = 0.406461 3.13278e-06 Final line search alpha, max atom move = 1 3.13278e-06 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.126 | 33.126 | 33.126 | 0.0 | 92.37 Neigh | 0.81683 | 0.81683 | 0.81683 | 0.0 | 2.28 Comm | 0.55415 | 0.55415 | 0.55415 | 0.0 | 1.55 Output | 0.016821 | 0.016821 | 0.016821 | 0.0 | 0.05 Modify | 0.018678 | 0.018678 | 0.018678 | 0.0 | 0.05 Other | | 1.331 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74778 ave 74778 max 74778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74778 Ave neighs/atom = 644.638 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967529 -214.62824 -214.62824 -27.602856 60.944526 13.011759 -156.76485 -214.62824 0 967600 -214.62999 -214.62999 -0.010195247 0.36073594 0.41808824 -0.80940993 -214.62999 0 967700 -214.63002 -214.63002 0.23183712 -0.84841308 -0.11713023 1.6610547 -214.63002 0 967800 -214.63002 -214.63002 -0.19203198 -0.20957016 -0.12430884 -0.24221695 -214.63002 0 967900 -214.63002 -214.63002 -0.00025672727 -0.00013625194 -0.00058530439 -4.8625485e-05 -214.63002 0 968000 -214.63002 -214.63002 -0.0008177912 0.00054770483 -0.0023271723 -0.00067390617 -214.63002 0 968067 -214.63002 -214.63002 0.00010692883 0.0001291272 0.00010430766 8.7351627e-05 -214.63002 0 Loop time of 22.5062 on 1 procs for 538 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.628238218 -214.630016601 -214.630016601 Force two-norm initial, final = 0.535164 5.99277e-07 Force max component initial, final = 0.488852 4.02496e-07 Final line search alpha, max atom move = 1 4.02496e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.487 | 20.487 | 20.487 | 0.0 | 91.03 Neigh | 0.86177 | 0.86177 | 0.86177 | 0.0 | 3.83 Comm | 0.39483 | 0.39483 | 0.39483 | 0.0 | 1.75 Output | 0.0166 | 0.0166 | 0.0166 | 0.0 | 0.07 Modify | 0.021917 | 0.021917 | 0.021917 | 0.0 | 0.10 Other | | 0.7245 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74822 ave 74822 max 74822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74822 Ave neighs/atom = 645.017 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968067 -214.69928 -214.69928 -31.593332 67.359802 17.153108 -179.29291 -214.69928 0 968100 -214.70143 -214.70143 -6.7518589 14.956797 -22.155468 -13.056905 -214.70143 0 968200 -214.70165 -214.70165 1.2742117 3.4915501 0.11064739 0.22043747 -214.70165 0 968300 -214.70166 -214.70166 -0.043163061 -0.024475544 0.11999413 -0.22500777 -214.70166 0 968400 -214.70166 -214.70166 0.1049806 0.1766199 0.68690773 -0.54858584 -214.70166 0 968500 -214.70166 -214.70166 0.029293304 0.026947769 0.063657247 -0.0027251035 -214.70166 0 968600 -214.70166 -214.70166 0.0042549104 0.001218061 0.084915673 -0.073369002 -214.70166 0 968700 -214.70166 -214.70166 0.010543358 0.0036671957 0.035339759 -0.0073768813 -214.70166 0 968800 -214.70166 -214.70166 0.00016355669 8.1747393e-05 0.00032255422 8.6368459e-05 -214.70166 0 968900 -214.70166 -214.70166 2.5086866e-05 0.00025891373 -0.00012859539 -5.505774e-05 -214.70166 0 969000 -214.70166 -214.70166 5.072802e-06 9.0237762e-06 2.1229066e-09 6.1925069e-06 -214.70166 0 969100 -214.70166 -214.70166 7.3852936e-07 5.4395271e-06 -1.1332361e-06 -2.0907029e-06 -214.70166 0 969200 -214.70166 -214.70166 -4.4531521e-08 -1.0931933e-08 -2.1366848e-07 9.100585e-08 -214.70166 0 969300 -214.70166 -214.70166 4.4961059e-09 1.7598751e-08 1.1411261e-08 -1.5521695e-08 -214.70166 0 969400 -214.70166 -214.70166 -2.3327845e-10 -3.0923456e-10 -4.0238061e-10 1.1779816e-11 -214.70166 0 969491 -214.70166 -214.70166 -3.9746272e-11 -1.2243029e-09 8.8961534e-12 1.0961679e-09 -214.70166 0 Loop time of 58.3862 on 1 procs for 1424 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.699284743 -214.701660869 -214.701660869 Force two-norm initial, final = 0.610038 5.17945e-12 Force max component initial, final = 0.558976 3.8151e-12 Final line search alpha, max atom move = 1 3.8151e-12 Iterations, force evaluations = 1424 2848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.992 | 53.992 | 53.992 | 0.0 | 92.47 Neigh | 0.98742 | 0.98742 | 0.98742 | 0.0 | 1.69 Comm | 0.90205 | 0.90205 | 0.90205 | 0.0 | 1.54 Output | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.00 Modify | 0.0039301 | 0.0039301 | 0.0039301 | 0.0 | 0.01 Other | | 2.5 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74950 ave 74950 max 74950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74950 Ave neighs/atom = 646.121 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969491 -214.77824 -214.77824 -34.339977 69.720519 22.317372 -195.05782 -214.77824 0 969500 -214.78017 -214.78017 -34.296347 0.21219837 -65.152363 -37.948876 -214.78017 0 969600 -214.78112 -214.78112 0.20346397 1.4825317 -0.48519331 -0.38694648 -214.78112 0 969700 -214.78115 -214.78115 0.19097734 -0.034373254 0.24630698 0.36099828 -214.78115 0 969800 -214.78115 -214.78115 -0.0038644147 -0.027315237 -0.064825483 0.080547476 -214.78115 0 969900 -214.78115 -214.78115 0.15361803 0.12631062 0.12856014 0.20598334 -214.78115 0 970000 -214.78115 -214.78115 0.0014470057 -0.0049254967 0.01253373 -0.0032672167 -214.78115 0 970100 -214.78115 -214.78115 3.5795524e-05 -8.9650864e-05 0.00013768716 5.9350273e-05 -214.78115 0 970122 -214.78115 -214.78115 0.0005940941 0.0011755641 0.00074814868 -0.00014143052 -214.78115 0 Loop time of 26.6343 on 1 procs for 631 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.778243256 -214.781149757 -214.781149757 Force two-norm initial, final = 0.66113 4.39692e-06 Force max component initial, final = 0.607969 3.66213e-06 Final line search alpha, max atom move = 1 3.66213e-06 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.985 | 23.985 | 23.985 | 0.0 | 90.05 Neigh | 1.166 | 1.166 | 1.166 | 0.0 | 4.38 Comm | 0.43263 | 0.43263 | 0.43263 | 0.0 | 1.62 Output | 0.020792 | 0.020792 | 0.020792 | 0.0 | 0.08 Modify | 0.0017154 | 0.0017154 | 0.0017154 | 0.0 | 0.01 Other | | 1.028 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75010 ave 75010 max 75010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75010 Ave neighs/atom = 646.638 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970122 -214.86263 -214.86263 -36.540634 67.188764 27.871705 -204.68237 -214.86263 0 970200 -214.86583 -214.86583 2.2506105 -0.67133165 3.6515123 3.7716508 -214.86583 0 970300 -214.86593 -214.86593 -1.518648 -3.931206 -1.6847408 1.0600027 -214.86593 0 970400 -214.86594 -214.86594 0.053775342 0.063331987 0.064303751 0.033690287 -214.86594 0 970500 -214.86594 -214.86594 -0.025435036 -0.0065394851 -0.030820415 -0.038945207 -214.86594 0 970600 -214.86594 -214.86594 -0.00042592192 0.00099481842 -0.0015244799 -0.00074810432 -214.86594 0 970646 -214.86594 -214.86594 -1.9837037e-05 -8.8092212e-07 -3.8045136e-05 -2.0585052e-05 -214.86594 0 Loop time of 22.6386 on 1 procs for 524 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.862633338 -214.865935285 -214.865935285 Force two-norm initial, final = 0.689507 2.68657e-07 Force max component initial, final = 0.637793 1.18519e-07 Final line search alpha, max atom move = 1 1.18519e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.676 | 19.676 | 19.676 | 0.0 | 86.91 Neigh | 1.4227 | 1.4227 | 1.4227 | 0.0 | 6.28 Comm | 0.44501 | 0.44501 | 0.44501 | 0.0 | 1.97 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0014851 | 0.0014851 | 0.0014851 | 0.0 | 0.01 Other | | 1.093 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75042 ave 75042 max 75042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75042 Ave neighs/atom = 646.914 Neighbor list builds = 120 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970646 -214.94937 -214.94937 -37.253461 60.103195 34.76139 -206.62497 -214.94937 0 970700 -214.95265 -214.95265 -14.498513 -5.63793 -20.592882 -17.264727 -214.95265 0 970800 -214.95283 -214.95283 0.51215396 -0.26793905 1.8339004 -0.029499475 -214.95283 0 970900 -214.95283 -214.95283 0.40246779 -0.305149 0.86350791 0.64904447 -214.95283 0 971000 -214.95284 -214.95284 0.36992172 -0.78350376 1.8716022 0.021666697 -214.95284 0 971100 -214.95284 -214.95284 0.067116522 0.20272577 -0.18317564 0.18179944 -214.95284 0 971200 -214.95284 -214.95284 0.14344953 0.4613853 -0.015632644 -0.015404073 -214.95284 0 971300 -214.95284 -214.95284 -0.057033603 -0.080625635 -0.0019998781 -0.088475298 -214.95284 0 971400 -214.95284 -214.95284 -0.040647564 -0.033326736 -0.049435733 -0.039180224 -214.95284 0 971500 -214.95284 -214.95284 -0.00021777094 1.6759206e-06 -0.00030683319 -0.00034815554 -214.95284 0 971563 -214.95284 -214.95284 0.00031776727 -0.00054039504 0.0015124058 -1.8708987e-05 -214.95284 0 Loop time of 38.6037 on 1 procs for 917 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.949372836 -214.952838733 -214.952838733 Force two-norm initial, final = 0.692084 5.01013e-06 Force max component initial, final = 0.643662 4.71e-06 Final line search alpha, max atom move = 1 4.71e-06 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.812 | 34.812 | 34.812 | 0.0 | 90.18 Neigh | 1.5384 | 1.5384 | 1.5384 | 0.0 | 3.99 Comm | 0.8112 | 0.8112 | 0.8112 | 0.0 | 2.10 Output | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.00 Modify | 0.0025518 | 0.0025518 | 0.0025518 | 0.0 | 0.01 Other | | 1.439 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 130 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971563 -215.03471 -215.03471 -36.150975 48.138187 42.981394 -199.57251 -215.03471 0 971600 -215.03769 -215.03769 -27.941086 -15.212428 -72.323355 3.7125265 -215.03769 0 971700 -215.03795 -215.03795 1.5364282 1.7257401 4.3166633 -1.4331187 -215.03795 0 971800 -215.03802 -215.03802 0.19637881 1.0774935 -1.1556605 0.66730335 -215.03802 0 971900 -215.03804 -215.03804 1.3528169 0.39849176 3.6862993 -0.026340317 -215.03804 0 972000 -215.03805 -215.03805 0.14634004 -0.045174231 0.181475 0.30271936 -215.03805 0 972100 -215.03805 -215.03805 0.014950492 -0.025115489 0.23431317 -0.1643462 -215.03805 0 972200 -215.03805 -215.03805 0.0021078487 0.01507058 -0.014970794 0.0062237598 -215.03805 0 972300 -215.03805 -215.03805 -0.0029234736 2.2222828e-05 0.00065198659 -0.0094446303 -215.03805 0 972369 -215.03805 -215.03805 0.00015832519 2.6895043e-05 5.9624323e-05 0.0003884562 -215.03805 0 Loop time of 36.3763 on 1 procs for 806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.03470693 -215.038046534 -215.038046534 Force two-norm initial, final = 0.666117 1.26221e-06 Force max component initial, final = 0.621519 1.21009e-06 Final line search alpha, max atom move = 1 1.21009e-06 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.67 | 30.67 | 30.67 | 0.0 | 84.31 Neigh | 3.62 | 3.62 | 3.62 | 0.0 | 9.95 Comm | 0.7096 | 0.7096 | 0.7096 | 0.0 | 1.95 Output | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.00 Modify | 0.002296 | 0.002296 | 0.002296 | 0.0 | 0.01 Other | | 1.374 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 Neighbor list builds = 314 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972369 -215.11445 -215.11445 -33.340045 31.249031 51.759094 -183.02826 -215.11445 0 972400 -215.11696 -215.11696 4.4559519 -2.0268585 -2.2111707 17.605885 -215.11696 0 972500 -215.11732 -215.11732 0.23763444 1.6430203 0.71663454 -1.6467515 -215.11732 0 972600 -215.11735 -215.11735 -0.49260725 -1.5488837 -1.0302288 1.1012907 -215.11735 0 972700 -215.11736 -215.11736 0.52015917 0.64412205 0.82288655 0.093468919 -215.11736 0 972800 -215.11736 -215.11736 -0.3935589 -0.42189161 -0.5307123 -0.2280728 -215.11736 0 972900 -215.11736 -215.11736 0.042941837 0.011007056 0.25241931 -0.13460085 -215.11736 0 973000 -215.11736 -215.11736 0.095552891 0.013542019 0.15284886 0.12026779 -215.11736 0 973100 -215.11736 -215.11736 -0.019921303 -0.0044376692 -0.002087892 -0.053238348 -215.11736 0 973200 -215.11736 -215.11736 0.015449314 0.01914886 0.014966987 0.012232093 -215.11736 0 973300 -215.11736 -215.11736 0.0011869714 0.00070689589 0.0018602699 0.00099374846 -215.11736 0 973400 -215.11736 -215.11736 0.00067882738 -0.00081279078 0.0025951291 0.00025414385 -215.11736 0 973500 -215.11736 -215.11736 4.1765942e-05 4.0267932e-05 3.8933401e-05 4.6096494e-05 -215.11736 0 973570 -215.11736 -215.11736 3.356545e-07 2.7113487e-08 1.1003181e-07 8.698182e-07 -215.11736 0 Loop time of 50.0594 on 1 procs for 1201 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.114453903 -215.117358471 -215.117358471 Force two-norm initial, final = 0.612229 7.18152e-09 Force max component initial, final = 0.569846 2.70889e-09 Final line search alpha, max atom move = 1 2.70889e-09 Iterations, force evaluations = 1201 2401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.463 | 45.463 | 45.463 | 0.0 | 90.82 Neigh | 1.5481 | 1.5481 | 1.5481 | 0.0 | 3.09 Comm | 0.80157 | 0.80157 | 0.80157 | 0.0 | 1.60 Output | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.00 Modify | 0.023691 | 0.023691 | 0.023691 | 0.0 | 0.05 Other | | 2.222 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 Neighbor list builds = 132 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973570 -215.18432 -215.18432 -28.730097 10.163679 61.185558 -157.53953 -215.18432 0 973600 -215.18626 -215.18626 1.7256768 -0.15744653 5.3472365 -0.012759593 -215.18626 0 973700 -215.18654 -215.18654 2.8483652 6.2734562 3.7420883 -1.4704489 -215.18654 0 973800 -215.18654 -215.18654 0.43489312 0.084976973 0.91511561 0.30458679 -215.18654 0 973900 -215.18654 -215.18654 0.079728652 0.22571182 0.088577514 -0.075103378 -215.18654 0 974000 -215.18654 -215.18654 -0.0079142995 -0.0064971336 -0.015154719 -0.002091046 -215.18654 0 974100 -215.18654 -215.18654 -0.02085032 -0.032782676 0.014190655 -0.04395894 -215.18654 0 974200 -215.18654 -215.18654 -0.0016737339 -0.003059659 -0.0014695184 -0.00049202428 -215.18654 0 974300 -215.18654 -215.18654 -0.0001769281 -0.00046550273 -0.00044045274 0.00037517116 -215.18654 0 974400 -215.18654 -215.18654 -4.8877057e-08 -9.792686e-07 3.397712e-07 4.9286622e-07 -215.18654 0 974500 -215.18654 -215.18654 -4.3068228e-08 -4.3861869e-08 -3.2714964e-08 -5.2627851e-08 -215.18654 0 974600 -215.18654 -215.18654 3.132432e-09 8.9541784e-09 -8.0403747e-10 1.247155e-09 -215.18654 0 974659 -215.18654 -215.18654 4.703467e-12 -8.3880454e-11 3.6780701e-11 6.1210153e-11 -215.18654 0 Loop time of 45.376 on 1 procs for 1089 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.184317588 -215.186542998 -215.186542998 Force two-norm initial, final = 0.537472 1.17403e-12 Force max component initial, final = 0.490374 3.2704e-13 Final line search alpha, max atom move = 1 3.2704e-13 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.223 | 41.223 | 41.223 | 0.0 | 90.85 Neigh | 1.2982 | 1.2982 | 1.2982 | 0.0 | 2.86 Comm | 0.84379 | 0.84379 | 0.84379 | 0.0 | 1.86 Output | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.00 Modify | 0.039529 | 0.039529 | 0.039529 | 0.0 | 0.09 Other | | 1.971 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 110 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974659 -215.24048 -215.24048 -22.915782 -12.895194 69.694206 -125.54636 -215.24048 0 974700 -215.24184 -215.24184 -0.52433599 0.25847996 0.3157183 -2.1472062 -215.24184 0 974800 -215.24193 -215.24193 0.33130679 0.25186314 0.34142046 0.40063677 -215.24193 0 974900 -215.24193 -215.24193 -0.013356105 -0.1165982 0.16221785 -0.08568796 -215.24193 0 975000 -215.24193 -215.24193 -0.0096601171 -0.0065357834 -0.021755995 -0.00068857307 -215.24193 0 975100 -215.24193 -215.24193 -1.3642744e-05 -0.00049649903 8.9742845e-05 0.00036582796 -215.24193 0 975200 -215.24193 -215.24193 -1.1956226e-08 3.7478451e-08 -6.0979665e-08 -1.2367463e-08 -215.24193 0 975300 -215.24193 -215.24193 1.7072784e-08 2.2125458e-08 4.1356614e-08 -1.2263719e-08 -215.24193 0 975400 -215.24193 -215.24193 -2.3248478e-08 -2.3065726e-08 -1.1762447e-08 -3.4917261e-08 -215.24193 0 975469 -215.24193 -215.24193 -5.2986878e-10 -1.1214093e-09 -1.3613779e-10 -3.3205925e-10 -215.24193 0 Loop time of 33.6517 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 = -215.24047838 -215.241933191 -215.241933191 Force two-norm initial, final = 0.456591 4.30525e-12 Force max component initial, final = 0.390713 3.48953e-12 Final line search alpha, max atom move = 1 3.48953e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.89 | 30.89 | 30.89 | 0.0 | 91.79 Neigh | 0.86359 | 0.86359 | 0.86359 | 0.0 | 2.57 Comm | 0.5524 | 0.5524 | 0.5524 | 0.0 | 1.64 Output | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.00 Modify | 0.0022206 | 0.0022206 | 0.0022206 | 0.0 | 0.01 Other | | 1.343 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74970 ave 74970 max 74970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74970 Ave neighs/atom = 646.293 Neighbor list builds = 76 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975469 -215.28029 -215.28029 -16.336415 -38.185279 77.133473 -87.95744 -215.28029 0 975500 -215.28098 -215.28098 -1.261057 -1.4473423 -1.4264142 -0.90941449 -215.28098 0 975600 -215.28105 -215.28105 0.10700504 -2.2226023 -1.6971793 4.2407968 -215.28105 0 975700 -215.28105 -215.28105 -0.49669975 -0.049832416 -0.37018372 -1.0700831 -215.28105 0 975800 -215.28105 -215.28105 -0.21547106 -0.12832396 -0.23594561 -0.2821436 -215.28105 0 975900 -215.28105 -215.28105 -0.066610772 -0.15434904 -0.060750701 0.01526742 -215.28105 0 976000 -215.28105 -215.28105 0.031319756 0.040706583 0.043537734 0.0097149524 -215.28105 0 976100 -215.28105 -215.28105 0.0012073525 -0.0023148602 -0.02122792 0.027164838 -215.28105 0 976200 -215.28105 -215.28105 -0.0043510477 -0.025443757 -0.0071126098 0.019503223 -215.28105 0 976300 -215.28105 -215.28105 1.0558089e-05 0.00019874344 0.0002723101 -0.00043937927 -215.28105 0 976400 -215.28105 -215.28105 1.2046846e-05 4.1309259e-05 -1.9343009e-05 1.4174289e-05 -215.28105 0 976500 -215.28105 -215.28105 -7.0535045e-08 -6.6028773e-08 -2.262675e-08 -1.2294961e-07 -215.28105 0 976600 -215.28105 -215.28105 -1.4547446e-08 -1.4450685e-08 -2.2129098e-08 -7.0625545e-09 -215.28105 0 976700 -215.28105 -215.28105 -6.2050356e-10 -7.5673054e-09 2.1455843e-09 3.5602104e-09 -215.28105 0 976762 -215.28105 -215.28105 1.491491e-09 1.5182768e-09 2.2809665e-09 6.7522978e-10 -215.28105 0 Loop time of 52.9563 on 1 procs for 1293 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.280285391 -215.281052379 -215.281052379 Force two-norm initial, final = 0.387618 1.13859e-11 Force max component initial, final = 0.273692 7.09456e-12 Final line search alpha, max atom move = 1 7.09456e-12 Iterations, force evaluations = 1293 2586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.814 | 48.814 | 48.814 | 0.0 | 92.18 Neigh | 0.83421 | 0.83421 | 0.83421 | 0.0 | 1.58 Comm | 0.92101 | 0.92101 | 0.92101 | 0.0 | 1.74 Output | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.00 Modify | 0.023876 | 0.023876 | 0.023876 | 0.0 | 0.05 Other | | 2.363 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74986 ave 74986 max 74986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74986 Ave neighs/atom = 646.431 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 : 976762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976762 -215.30284 -215.30284 -9.1369134 -60.579923 82.531045 -49.361862 -215.30284 0 976800 -215.30313 -215.30313 -2.8932936 -4.0460263 -9.8082397 5.1743853 -215.30313 0 976900 -215.30314 -215.30314 -0.39898695 -0.35065964 -0.27386665 -0.57243454 -215.30314 0 977000 -215.30314 -215.30314 -0.24130048 -0.31262826 -0.2883015 -0.12297167 -215.30314 0 977100 -215.30314 -215.30314 -0.15590732 -0.2588209 -0.27819945 0.069298374 -215.30314 0 977200 -215.30314 -215.30314 -0.053773587 0.30335613 -0.19451522 -0.27016167 -215.30314 0 977300 -215.30314 -215.30314 0.011362391 -0.0013435167 0.025472119 0.0099585713 -215.30314 0 977400 -215.30314 -215.30314 0.012658573 -6.284185e-06 0.023302397 0.014679606 -215.30314 0 977500 -215.30314 -215.30314 -0.013004233 -0.026188895 -0.018532919 0.0057091147 -215.30314 0 977570 -215.30314 -215.30314 -6.5620934e-05 -0.0010589804 0.0013561901 -0.00049407256 -215.30314 0 Loop time of 33.0178 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.302837069 -215.303144694 -215.303144694 Force two-norm initial, final = 0.355303 7.14005e-06 Force max component initial, final = 0.256781 4.21778e-06 Final line search alpha, max atom move = 1 4.21778e-06 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.475 | 30.475 | 30.475 | 0.0 | 92.30 Neigh | 0.40246 | 0.40246 | 0.40246 | 0.0 | 1.22 Comm | 0.6399 | 0.6399 | 0.6399 | 0.0 | 1.94 Output | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.00 Modify | 0.0021951 | 0.0021951 | 0.0021951 | 0.0 | 0.01 Other | | 1.498 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 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 : 977570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977570 -215.30914 -215.30914 -2.7005375 -79.683069 85.302684 -13.721228 -215.30914 0 977600 -215.30926 -215.30926 -0.22682013 1.9959825 1.69142 -4.3678629 -215.30926 0 977700 -215.30926 -215.30926 0.24751344 0.12907751 0.049103645 0.56435916 -215.30926 0 977800 -215.30926 -215.30926 0.028033541 0.0017767233 0.026730288 0.055593613 -215.30926 0 977900 -215.30926 -215.30926 0.0013530709 0.00098202223 -0.00010723795 0.0031844285 -215.30926 0 978000 -215.30926 -215.30926 -0.0021379195 -0.0015761865 -0.0016980609 -0.0031395111 -215.30926 0 978100 -215.30926 -215.30926 -3.7050274e-06 -3.6817584e-06 -2.5895269e-06 -4.843797e-06 -215.30926 0 978123 -215.30926 -215.30926 7.6625927e-08 6.3322509e-08 8.8045156e-08 7.8510117e-08 -215.30926 0 Loop time of 22.4037 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.309141784 -215.309263199 -215.309263199 Force two-norm initial, final = 0.365842 5.28823e-10 Force max component initial, final = 0.26539 2.73812e-10 Final line search alpha, max atom move = 1 2.73812e-10 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.925 | 20.925 | 20.925 | 0.0 | 93.40 Neigh | 0.18678 | 0.18678 | 0.18678 | 0.0 | 0.83 Comm | 0.43747 | 0.43747 | 0.43747 | 0.0 | 1.95 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.00 Modify | 0.01776 | 0.01776 | 0.01776 | 0.0 | 0.08 Other | | 0.8368 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 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 : 978123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978123 -215.30192 -215.30192 3.3588899 -91.020716 84.468509 16.628877 -215.30192 0 978200 -215.30206 -215.30206 0.23430366 0.59672798 0.031306686 0.074876325 -215.30206 0 978300 -215.30206 -215.30206 0.087638836 -0.13216579 0.3719111 0.02317119 -215.30206 0 978400 -215.30206 -215.30206 0.032952305 0.10493253 -0.078391763 0.072316154 -215.30206 0 978500 -215.30206 -215.30206 0.039569247 0.028204336 0.042849813 0.047653592 -215.30206 0 978600 -215.30206 -215.30206 0.0043732449 -0.048848134 0.060958858 0.0010090112 -215.30206 0 978700 -215.30206 -215.30206 1.231446e-05 0.00031193931 -0.000178312 -9.6683931e-05 -215.30206 0 978800 -215.30206 -215.30206 2.5291249e-06 1.6715224e-05 -1.0637336e-05 1.5094876e-06 -215.30206 0 978900 -215.30206 -215.30206 -9.7324648e-07 -7.4458645e-07 -1.2554677e-06 -9.1968533e-07 -215.30206 0 978993 -215.30206 -215.30206 -5.440513e-08 -8.2935108e-08 5.8352124e-08 -1.3863241e-07 -215.30206 0 Loop time of 35.2221 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.301924729 -215.302062177 -215.302062177 Force two-norm initial, final = 0.38997 5.76784e-10 Force max component initial, final = 0.283175 4.31286e-10 Final line search alpha, max atom move = 1 4.31286e-10 Iterations, force evaluations = 870 1739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.012 | 33.012 | 33.012 | 0.0 | 93.72 Neigh | 0.19121 | 0.19121 | 0.19121 | 0.0 | 0.54 Comm | 0.5904 | 0.5904 | 0.5904 | 0.0 | 1.68 Output | 0.020853 | 0.020853 | 0.020853 | 0.0 | 0.06 Modify | 0.0024195 | 0.0024195 | 0.0024195 | 0.0 | 0.01 Other | | 1.405 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74422 ave 74422 max 74422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74422 Ave neighs/atom = 641.569 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 : 978993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978993 -215.285 -215.285 7.0267219 -97.042918 80.241439 37.881645 -215.285 0 979000 -215.28519 -215.28519 -1.6973305 -0.3992698 -4.0036502 -0.68907141 -215.28519 0 979100 -215.28524 -215.28524 0.059295715 -0.62063774 0.15034959 0.6481753 -215.28524 0 979200 -215.28524 -215.28524 -0.079477359 -0.014320306 0.3597224 -0.58383417 -215.28524 0 979300 -215.28524 -215.28524 -0.13268396 -0.05781751 -0.31266435 -0.02757002 -215.28524 0 979400 -215.28524 -215.28524 -0.0014996648 -0.00041861201 -0.0030664987 -0.0010138835 -215.28524 0 979500 -215.28524 -215.28524 0.0047032766 0.0079560168 0.0067852113 -0.00063139838 -215.28524 0 979600 -215.28524 -215.28524 1.3471838e-06 7.3260967e-06 2.1291773e-06 -5.4137225e-06 -215.28524 0 979700 -215.28524 -215.28524 -1.4688486e-08 6.8977509e-08 -1.1390068e-08 -1.016529e-07 -215.28524 0 979800 -215.28524 -215.28524 -4.8613702e-10 8.1962529e-09 -7.5649856e-09 -2.0896784e-09 -215.28524 0 979900 -215.28524 -215.28524 -9.7933304e-10 -1.4760058e-09 1.4776496e-09 -2.939643e-09 -215.28524 0 980000 -215.28524 -215.28524 3.5653405e-10 -1.416092e-09 1.0705087e-09 1.4151854e-09 -215.28524 0 980100 -215.28524 -215.28524 -1.0621487e-10 3.6256417e-10 -4.0643604e-10 -2.7477273e-10 -215.28524 0 980143 -215.28524 -215.28524 8.5664991e-11 1.2959959e-10 1.5792444e-10 -3.0529054e-11 -215.28524 0 Loop time of 46.9476 on 1 procs for 1150 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.284997147 -215.285237626 -215.285237626 Force two-norm initial, final = 0.409954 8.60281e-13 Force max component initial, final = 0.301916 4.91174e-13 Final line search alpha, max atom move = 1 4.91174e-13 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.695 | 43.695 | 43.695 | 0.0 | 93.07 Neigh | 0.54245 | 0.54245 | 0.54245 | 0.0 | 1.16 Comm | 0.80987 | 0.80987 | 0.80987 | 0.0 | 1.73 Output | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.00 Modify | 0.023364 | 0.023364 | 0.023364 | 0.0 | 0.05 Other | | 1.876 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74190 ave 74190 max 74190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74190 Ave neighs/atom = 639.569 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 : 980143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980143 -215.26253 -215.26253 9.7533397 -94.907824 72.388175 51.779668 -215.26253 0 980200 -215.26285 -215.26285 0.37298335 0.26805969 -0.00798273 0.85887309 -215.26285 0 980300 -215.26285 -215.26285 -0.019504691 -0.10576073 -0.176062 0.22330866 -215.26285 0 980400 -215.26285 -215.26285 -0.060686309 -0.13725726 0.043949133 -0.088750794 -215.26285 0 980500 -215.26285 -215.26285 -0.00070375529 0.00047046704 0.0092139058 -0.011795639 -215.26285 0 980600 -215.26285 -215.26285 0.00010757686 0.00062875401 0.00038781389 -0.00069383731 -215.26285 0 980700 -215.26285 -215.26285 2.6190985e-06 -5.5780726e-06 9.7137412e-06 3.7216269e-06 -215.26285 0 980800 -215.26285 -215.26285 6.8583974e-08 7.7083768e-07 8.1438847e-08 -6.4652461e-07 -215.26285 0 980900 -215.26285 -215.26285 1.8011804e-09 2.398872e-09 1.5109821e-09 1.4936872e-09 -215.26285 0 981000 -215.26285 -215.26285 3.8023532e-10 -5.4735055e-10 1.3364978e-10 1.5544067e-09 -215.26285 0 Loop time of 34.9046 on 1 procs for 857 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.262525905 -215.262852872 -215.262852872 Force two-norm initial, final = 0.406316 5.7768e-12 Force max component initial, final = 0.295286 4.83576e-12 Final line search alpha, max atom move = 1 4.83576e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.511 | 32.511 | 32.511 | 0.0 | 93.14 Neigh | 0.36052 | 0.36052 | 0.36052 | 0.0 | 1.03 Comm | 0.56714 | 0.56714 | 0.56714 | 0.0 | 1.62 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.00 Modify | 0.002296 | 0.002296 | 0.002296 | 0.0 | 0.01 Other | | 1.463 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 Neighbor list builds = 31 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 : 981000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981000 -215.23843 -215.23843 10.194912 -86.935201 62.513168 55.006769 -215.23843 0 981100 -215.23877 -215.23877 0.33639365 0.49720894 0.83693132 -0.32495931 -215.23877 0 981200 -215.23877 -215.23877 0.20370617 0.16957684 0.30960769 0.13193397 -215.23877 0 981300 -215.23877 -215.23877 0.50737215 0.15246064 0.84248845 0.52716736 -215.23877 0 981400 -215.23877 -215.23877 0.17868562 0.15538453 0.15244087 0.22823146 -215.23877 0 981500 -215.23877 -215.23877 -0.0011973973 0.01158507 0.039132138 -0.054309399 -215.23877 0 981600 -215.23877 -215.23877 -0.0070958973 -0.015299276 -0.026586655 0.020598238 -215.23877 0 981700 -215.23877 -215.23877 -0.0070036439 -0.004232347 -0.0060894795 -0.010689105 -215.23877 0 981742 -215.23877 -215.23877 -0.00057901569 0.0019573265 -0.00072254987 -0.0029718237 -215.23877 0 Loop time of 30.1751 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.238431401 -215.238769772 -215.238769772 Force two-norm initial, final = 0.376434 1.26608e-05 Force max component initial, final = 0.270496 9.24585e-06 Final line search alpha, max atom move = 1 9.24585e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.433 | 28.433 | 28.433 | 0.0 | 94.23 Neigh | 0.2803 | 0.2803 | 0.2803 | 0.0 | 0.93 Comm | 0.44409 | 0.44409 | 0.44409 | 0.0 | 1.47 Output | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.00 Modify | 0.0020189 | 0.0020189 | 0.0020189 | 0.0 | 0.01 Other | | 1.015 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73906 ave 73906 max 73906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73906 Ave neighs/atom = 637.121 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 : 981742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981742 -215.21605 -215.21605 9.6411928 -72.722475 50.423382 51.222672 -215.21605 0 981800 -215.21631 -215.21631 0.39945467 0.75614827 1.0076569 -0.56544112 -215.21631 0 981900 -215.21633 -215.21633 -0.21449475 -0.083488927 -0.69967234 0.13967702 -215.21633 0 982000 -215.21633 -215.21633 -0.025107353 0.057645513 0.058675939 -0.19164351 -215.21633 0 982100 -215.21633 -215.21633 -0.012152732 -0.018806338 -0.0073485999 -0.01030326 -215.21633 0 982198 -215.21633 -215.21633 0.00032898458 0.002101153 -0.0010762654 -3.7933925e-05 -215.21633 0 Loop time of 19.1476 on 1 procs for 456 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.21605466 -215.216332377 -215.216332377 Force two-norm initial, final = 0.320079 1.34623e-05 Force max component initial, final = 0.226288 6.54038e-06 Final line search alpha, max atom move = 1 6.54038e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.364 | 17.364 | 17.364 | 0.0 | 90.69 Neigh | 0.75265 | 0.75265 | 0.75265 | 0.0 | 3.93 Comm | 0.40115 | 0.40115 | 0.40115 | 0.0 | 2.10 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.021634 | 0.021634 | 0.021634 | 0.0 | 0.11 Other | | 0.6077 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74122 ave 74122 max 74122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74122 Ave neighs/atom = 638.983 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 : 982198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982198 -215.19803 -215.19803 8.1307579 -54.622451 37.325405 41.68932 -215.19803 0 982200 -215.19807 -215.19807 3.5377699 6.2078021 4.3865088 0.018998725 -215.19807 0 982300 -215.1982 -215.1982 0.5232813 0.44540451 0.57800596 0.54643345 -215.1982 0 982400 -215.19821 -215.19821 -0.040770314 -0.26798664 -0.13475132 0.28042701 -215.19821 0 982500 -215.19821 -215.19821 0.46152453 0.30047867 0.62181413 0.46228081 -215.19821 0 982600 -215.19821 -215.19821 0.048204804 0.083095404 -0.0054597139 0.066978722 -215.19821 0 982700 -215.19821 -215.19821 0.01079529 0.010660536 0.014508641 0.0072166941 -215.19821 0 982800 -215.19821 -215.19821 0.0031809234 0.0056108864 0.0013172117 0.0026146722 -215.19821 0 982900 -215.19821 -215.19821 0.00086612328 3.0343858e-05 0.0018808641 0.0006871619 -215.19821 0 983000 -215.19821 -215.19821 -1.0440294e-07 -1.1839353e-07 -1.2763518e-07 -6.7180113e-08 -215.19821 0 983090 -215.19821 -215.19821 -1.4943409e-08 -4.1711769e-08 3.5683502e-09 -6.6868082e-09 -215.19821 0 Loop time of 36.3426 on 1 procs for 892 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.198031923 -215.198208943 -215.198208943 Force two-norm initial, final = 0.244977 1.35058e-10 Force max component initial, final = 0.169977 1.29835e-10 Final line search alpha, max atom move = 1 1.29835e-10 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34 | 34 | 34 | 0.0 | 93.55 Neigh | 0.3345 | 0.3345 | 0.3345 | 0.0 | 0.92 Comm | 0.58872 | 0.58872 | 0.58872 | 0.0 | 1.62 Output | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.00 Modify | 0.002486 | 0.002486 | 0.002486 | 0.0 | 0.01 Other | | 1.417 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74126 ave 74126 max 74126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74126 Ave neighs/atom = 639.017 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 : 983090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983090 -215.18624 -215.18624 5.0529199 -34.934411 23.163757 26.929414 -215.18624 0 983100 -215.1863 -215.1863 -0.42534992 -1.9150639 -0.75622903 1.3952432 -215.1863 0 983200 -215.18631 -215.18631 -0.10788735 -0.3279219 -0.27647469 0.28073454 -215.18631 0 983300 -215.18631 -215.18631 -0.33158765 -0.48339749 -0.72465617 0.21329072 -215.18631 0 983400 -215.18631 -215.18631 0.060416726 0.15921421 -0.016989798 0.03902577 -215.18631 0 983500 -215.18631 -215.18631 -0.0034830203 -0.056954879 -0.15761878 0.2041246 -215.18631 0 983600 -215.18631 -215.18631 7.2166388e-05 -0.00038394904 0.00033538408 0.00026506413 -215.18631 0 983700 -215.18631 -215.18631 4.4497305e-05 -0.00013045486 0.00015597335 0.00010797343 -215.18631 0 983800 -215.18631 -215.18631 -1.3231919e-06 -6.5762372e-07 -1.8771089e-06 -1.4348431e-06 -215.18631 0 983826 -215.18631 -215.18631 -8.8514437e-06 -6.1740081e-06 -1.143562e-05 -8.9447027e-06 -215.18631 0 Loop time of 29.9958 on 1 procs for 736 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.186235682 -215.186311731 -215.186311731 Force two-norm initial, final = 0.156171 6.40549e-08 Force max component initial, final = 0.108716 3.55856e-08 Final line search alpha, max atom move = 1 3.55856e-08 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.967 | 27.967 | 27.967 | 0.0 | 93.24 Neigh | 0.38264 | 0.38264 | 0.38264 | 0.0 | 1.28 Comm | 0.43195 | 0.43195 | 0.43195 | 0.0 | 1.44 Output | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.00 Modify | 0.0019884 | 0.0019884 | 0.0019884 | 0.0 | 0.01 Other | | 1.212 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 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 : 983826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983826 -215.18176 -215.18176 1.6388025 -13.553896 8.4011709 10.069133 -215.18176 0 983900 -215.18178 -215.18178 0.089336304 0.19744121 0.019973954 0.050593747 -215.18178 0 984000 -215.18178 -215.18178 -0.074787885 0.043220349 -0.065480566 -0.20210344 -215.18178 0 984100 -215.18178 -215.18178 -0.12740345 0.11354453 -0.018850156 -0.47690473 -215.18178 0 984200 -215.18178 -215.18178 0.010250838 0.008322668 0.014787003 0.0076428418 -215.18178 0 984300 -215.18178 -215.18178 -3.241275e-05 9.4705974e-06 -2.660831e-05 -8.0100536e-05 -215.18178 0 984400 -215.18178 -215.18178 -6.8994664e-05 -7.8902782e-05 -6.1334065e-05 -6.6747145e-05 -215.18178 0 984500 -215.18178 -215.18178 -3.5954717e-07 -7.599847e-07 -2.4792743e-06 2.1606175e-06 -215.18178 0 984600 -215.18178 -215.18178 3.4001206e-09 -4.2198781e-08 5.902299e-08 -6.6238466e-09 -215.18178 0 984700 -215.18178 -215.18178 4.5706674e-10 -6.8921263e-10 2.4866671e-09 -4.2625424e-10 -215.18178 0 984729 -215.18178 -215.18178 -5.4173946e-11 5.9363407e-10 -3.1029671e-10 -4.458592e-10 -215.18178 0 Loop time of 36.3878 on 1 procs for 903 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.181763145 -215.18177619 -215.18177619 Force two-norm initial, final = 0.0592088 4.0907e-12 Force max component initial, final = 0.0421811 1.84757e-12 Final line search alpha, max atom move = 1 1.84757e-12 Iterations, force evaluations = 903 1805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.268 | 34.268 | 34.268 | 0.0 | 94.18 Neigh | 0.11746 | 0.11746 | 0.11746 | 0.0 | 0.32 Comm | 0.79765 | 0.79765 | 0.79765 | 0.0 | 2.19 Output | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.00 Modify | 0.0024335 | 0.0024335 | 0.0024335 | 0.0 | 0.01 Other | | 1.201 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73894 ave 73894 max 73894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73894 Ave neighs/atom = 637.017 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 : 984729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984729 -215.18501 -215.18501 -0.9911142 9.553156 -6.1437507 -6.3827478 -215.18501 0 984800 -215.18502 -215.18502 -0.0064776936 0.032620662 0.029341944 -0.081395687 -215.18502 0 984900 -215.18502 -215.18502 -0.01234581 0.038239724 -0.054722435 -0.020554718 -215.18502 0 985000 -215.18502 -215.18502 -0.0052457921 0.0029388242 0.0013936361 -0.020069837 -215.18502 0 985100 -215.18502 -215.18502 -6.9393253e-05 -0.00017801033 -0.0011171577 0.0010869883 -215.18502 0 985194 -215.18502 -215.18502 9.1372332e-07 6.2794449e-06 -1.4047961e-06 -2.1334788e-06 -215.18502 0 Loop time of 19.9523 on 1 procs for 465 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 = -215.185010107 -215.185017447 -215.185017447 Force two-norm initial, final = 0.0409839 4.63199e-08 Force max component initial, final = 0.0297307 1.95417e-08 Final line search alpha, max atom move = 0.5 9.77083e-09 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.681 | 18.681 | 18.681 | 0.0 | 93.63 Neigh | 0.072766 | 0.072766 | 0.072766 | 0.0 | 0.36 Comm | 0.25021 | 0.25021 | 0.25021 | 0.0 | 1.25 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.0013032 | 0.0013032 | 0.0013032 | 0.0 | 0.01 Other | | 0.947 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74110 ave 74110 max 74110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74110 Ave neighs/atom = 638.879 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 : 985194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985194 -215.19568 -215.19568 -5.5087019 30.267372 -20.782724 -26.010754 -215.19568 0 985200 -215.19573 -215.19573 -1.2767113 3.2248427 -2.8720783 -4.1828982 -215.19573 0 985300 -215.19575 -215.19575 0.12792876 -0.01688771 0.24939295 0.15128104 -215.19575 0 985400 -215.19575 -215.19575 -0.0075143903 -0.03373945 -0.051404147 0.062600426 -215.19575 0 985500 -215.19575 -215.19575 -0.013950872 -0.039093333 -0.034985267 0.032225984 -215.19575 0 985600 -215.19575 -215.19575 -0.0017839854 -0.0017319605 -0.0019399894 -0.0016800062 -215.19575 0 985700 -215.19575 -215.19575 -1.7550606e-05 -1.4243426e-05 -1.4112085e-05 -2.4296307e-05 -215.19575 0 985800 -215.19575 -215.19575 4.3607648e-08 6.9672079e-08 1.3979379e-08 4.7171485e-08 -215.19575 0 985900 -215.19575 -215.19575 2.6588654e-10 3.3546669e-10 6.751867e-10 -2.1299375e-10 -215.19575 0 985948 -215.19575 -215.19575 1.2406124e-09 2.1851242e-09 2.8547834e-10 1.2512347e-09 -215.19575 0 Loop time of 32.4653 on 1 procs for 754 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 = -215.195683293 -215.19574557 -215.19574557 Force two-norm initial, final = 0.141027 8.39075e-12 Force max component initial, final = 0.0941956 6.79932e-12 Final line search alpha, max atom move = 1 6.79932e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.316 | 30.316 | 30.316 | 0.0 | 93.38 Neigh | 0.31167 | 0.31167 | 0.31167 | 0.0 | 0.96 Comm | 0.55978 | 0.55978 | 0.55978 | 0.0 | 1.72 Output | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.00 Modify | 0.0021441 | 0.0021441 | 0.0021441 | 0.0 | 0.01 Other | | 1.275 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74158 ave 74158 max 74158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74158 Ave neighs/atom = 639.293 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985948 -215.21277 -215.21277 -7.566525 50.611877 -34.750625 -38.560827 -215.21277 0 986000 -215.21292 -215.21292 4.0470991 5.8260961 5.6610613 0.65413981 -215.21292 0 986100 -215.21293 -215.21293 -0.34495552 -0.30085008 -0.35420493 -0.37981154 -215.21293 0 986200 -215.21293 -215.21293 -0.23251265 -0.28133626 -0.39768348 -0.018518216 -215.21293 0 986300 -215.21293 -215.21293 -0.04004878 -0.12238761 -0.057611708 0.059852981 -215.21293 0 986400 -215.21293 -215.21293 -0.0069789191 -0.015979911 -0.0063372044 0.0013803585 -215.21293 0 986500 -215.21293 -215.21293 -0.0022065527 -0.00076472588 0.0048375097 -0.010692442 -215.21293 0 986600 -215.21293 -215.21293 -0.00033084061 0.00028404936 -0.00097616342 -0.00030040778 -215.21293 0 986673 -215.21293 -215.21293 -2.637706e-07 1.6126749e-07 1.3678108e-06 -2.3203901e-06 -215.21293 0 Loop time of 31.3195 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 = energy tolerance Energy initial, next-to-last, final = -215.212773317 -215.212927873 -215.212927873 Force two-norm initial, final = 0.227147 1.07626e-07 Force max component initial, final = 0.157505 2.52905e-08 Final line search alpha, max atom move = 1 2.52905e-08 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.175 | 29.175 | 29.175 | 0.0 | 93.15 Neigh | 0.31428 | 0.31428 | 0.31428 | 0.0 | 1.00 Comm | 0.44722 | 0.44722 | 0.44722 | 0.0 | 1.43 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.00 Modify | 0.018369 | 0.018369 | 0.018369 | 0.0 | 0.06 Other | | 1.364 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 Neighbor list builds = 29 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 : 986673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986673 -215.23451 -215.23451 -9.1891273 68.66033 -47.710008 -48.517704 -215.23451 0 986700 -215.23475 -215.23475 4.1204041 -5.5608335 8.1671786 9.7548672 -215.23475 0 986800 -215.23477 -215.23477 0.091467227 -0.065062965 1.19743 -0.85796537 -215.23477 0 986900 -215.23477 -215.23477 0.15366206 0.15516267 0.051009749 0.25481377 -215.23477 0 987000 -215.23477 -215.23477 0.0051951246 0.0052641086 0.0055743313 0.004746934 -215.23477 0 987100 -215.23477 -215.23477 -0.00090574638 -0.00078347974 -0.00089459418 -0.0010391652 -215.23477 0 987200 -215.23477 -215.23477 3.4678957e-06 6.1315169e-06 1.154159e-05 -7.2694199e-06 -215.23477 0 987300 -215.23477 -215.23477 4.9150271e-08 4.308874e-08 4.4234349e-08 6.0127725e-08 -215.23477 0 987400 -215.23477 -215.23477 -2.512092e-09 -2.4138368e-09 -2.6276229e-09 -2.4948163e-09 -215.23477 0 987500 -215.23477 -215.23477 -3.6636995e-09 -7.373148e-09 -2.2024961e-09 -1.4154543e-09 -215.23477 0 987560 -215.23477 -215.23477 7.7056935e-10 9.4821381e-10 1.5919371e-09 -2.2844288e-10 -215.23477 0 Loop time of 38.4857 on 1 procs for 887 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 = -215.234513681 -215.234768669 -215.234768669 Force two-norm initial, final = 0.302645 7.87523e-12 Force max component initial, final = 0.213662 4.95458e-12 Final line search alpha, max atom move = 1 4.95458e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.922 | 35.922 | 35.922 | 0.0 | 93.34 Neigh | 0.48704 | 0.48704 | 0.48704 | 0.0 | 1.27 Comm | 0.68097 | 0.68097 | 0.68097 | 0.0 | 1.77 Output | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.00 Modify | 0.0025041 | 0.0025041 | 0.0025041 | 0.0 | 0.01 Other | | 1.392 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 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 : 987560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987560 -215.25841 -215.25841 -10.326435 82.459931 -59.881227 -53.558008 -215.25841 0 987600 -215.25872 -215.25872 -0.27759367 -1.3148543 -0.98366544 1.4657388 -215.25872 0 987700 -215.25873 -215.25873 0.22462414 0.99611775 -0.64578514 0.32353981 -215.25873 0 987800 -215.25873 -215.25873 -0.025712318 -0.02242407 -0.043903739 -0.010809144 -215.25873 0 987900 -215.25873 -215.25873 -0.001848727 -0.00050347527 -0.0032605072 -0.0017821984 -215.25873 0 988000 -215.25873 -215.25873 -0.00069459918 -0.00054767474 -0.00088841778 -0.00064770501 -215.25873 0 988100 -215.25873 -215.25873 2.4775762e-08 -2.8106871e-07 4.6636427e-07 -1.1096827e-07 -215.25873 0 988149 -215.25873 -215.25873 3.7593433e-07 3.4014811e-07 3.3565304e-07 4.5200184e-07 -215.25873 0 Loop time of 25.7113 on 1 procs for 589 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 = -215.258409999 -215.258734022 -215.258734022 Force two-norm initial, final = 0.360079 2.05102e-09 Force max component initial, final = 0.256589 1.40662e-09 Final line search alpha, max atom move = 1 1.40662e-09 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.862 | 23.862 | 23.862 | 0.0 | 92.81 Neigh | 0.52973 | 0.52973 | 0.52973 | 0.0 | 2.06 Comm | 0.41861 | 0.41861 | 0.41861 | 0.0 | 1.63 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.0016704 | 0.0016704 | 0.0016704 | 0.0 | 0.01 Other | | 0.899 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 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 : 988149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988149 -215.28124 -215.28124 -9.7873898 91.662053 -70.120366 -50.903856 -215.28124 0 988200 -215.28155 -215.28155 1.5517585 0.99974209 2.7531853 0.90234802 -215.28155 0 988300 -215.28156 -215.28156 -0.8485755 -2.058216 -1.5838069 1.0962964 -215.28156 0 988400 -215.28157 -215.28157 -0.68577377 -0.36980961 -0.44754711 -1.2399646 -215.28157 0 988500 -215.28157 -215.28157 0.037411452 0.026110272 0.048917876 0.03720621 -215.28157 0 988600 -215.28157 -215.28157 0.006538262 0.017321149 0.00092110179 0.0013725349 -215.28157 0 988700 -215.28157 -215.28157 0.0027550311 0.00049619193 0.0047718741 0.0029970274 -215.28157 0 988800 -215.28157 -215.28157 4.5770195e-06 1.0156679e-05 -3.664295e-06 7.2386747e-06 -215.28157 0 988853 -215.28157 -215.28157 -9.0822451e-06 9.0686707e-05 5.5098602e-05 -0.00017303204 -215.28157 0 Loop time of 30.1977 on 1 procs for 704 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 = -215.28124323 -215.281567732 -215.281567732 Force two-norm initial, final = 0.394 6.36693e-07 Force max component initial, final = 0.285205 5.38436e-07 Final line search alpha, max atom move = 1 5.38436e-07 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.768 | 27.768 | 27.768 | 0.0 | 91.95 Neigh | 0.63599 | 0.63599 | 0.63599 | 0.0 | 2.11 Comm | 0.52368 | 0.52368 | 0.52368 | 0.0 | 1.73 Output | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.00 Modify | 0.0019817 | 0.0019817 | 0.0019817 | 0.0 | 0.01 Other | | 1.267 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74122 ave 74122 max 74122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74122 Ave neighs/atom = 638.983 Neighbor list builds = 53 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988853 -215.29923 -215.29923 -7.4378525 95.11862 -77.91977 -39.512407 -215.29923 0 988900 -215.29948 -215.29948 0.0087194011 0.05551948 -0.85919423 0.82983295 -215.29948 0 989000 -215.29948 -215.29948 0.21662296 -0.49129959 0.40834987 0.73281858 -215.29948 0 989100 -215.29948 -215.29948 0.22952273 0.65184516 0.2614264 -0.22470337 -215.29948 0 989200 -215.29948 -215.29948 -0.053074886 0.16475322 0.063513997 -0.38749187 -215.29948 0 989300 -215.29948 -215.29948 -0.047322189 -0.048635037 0.083562012 -0.17689354 -215.29948 0 989400 -215.29948 -215.29948 -0.00025196862 0.00076711281 -0.0010344061 -0.00048861259 -215.29948 0 989442 -215.29948 -215.29948 3.5111399e-05 -0.0011502584 0.00019051817 0.0010650745 -215.29948 0 Loop time of 24.0574 on 1 procs for 589 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.299231097 -215.299482152 -215.299482152 Force two-norm initial, final = 0.402764 5.7167e-06 Force max component initial, final = 0.295943 3.57713e-06 Final line search alpha, max atom move = 1 3.57713e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.611 | 22.611 | 22.611 | 0.0 | 93.99 Neigh | 0.32927 | 0.32927 | 0.32927 | 0.0 | 1.37 Comm | 0.34096 | 0.34096 | 0.34096 | 0.0 | 1.42 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.0016389 | 0.0016389 | 0.0016389 | 0.0 | 0.01 Other | | 0.7741 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74310 ave 74310 max 74310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74310 Ave neighs/atom = 640.603 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 : 989442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989442 -215.30831 -215.30831 -3.6625607 92.328715 -83.537458 -19.778938 -215.30831 0 989500 -215.30846 -215.30846 0.35905425 0.17937235 0.17512372 0.72266668 -215.30846 0 989600 -215.30846 -215.30846 -0.016810761 0.033910111 0.16919841 -0.2535408 -215.30846 0 989700 -215.30846 -215.30846 0.23390182 0.28370467 0.060682582 0.35731821 -215.30846 0 989800 -215.30846 -215.30846 0.014108343 0.0050039874 0.020912939 0.016408102 -215.30846 0 989900 -215.30846 -215.30846 0.00041629652 0.0030864622 -0.00052024219 -0.0013173304 -215.30846 0 990000 -215.30846 -215.30846 6.3584719e-05 0.00026860376 -0.00015839203 8.0542428e-05 -215.30846 0 990100 -215.30846 -215.30846 3.0237612e-05 -0.00012375429 9.7596325e-05 0.0001168708 -215.30846 0 990200 -215.30846 -215.30846 5.7006502e-07 6.4052724e-07 4.987121e-07 5.7095571e-07 -215.30846 0 990300 -215.30846 -215.30846 8.9017402e-09 1.677591e-08 9.3181306e-09 6.1117993e-10 -215.30846 0 990400 -215.30846 -215.30846 3.6430314e-10 2.604147e-10 1.3660851e-09 -5.3359043e-10 -215.30846 0 990423 -215.30846 -215.30846 -6.6624848e-10 4.0461394e-11 -1.2556039e-09 -7.8360291e-10 -215.30846 0 Loop time of 39.8376 on 1 procs for 981 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.308311706 -215.308461763 -215.308461763 Force two-norm initial, final = 0.392498 5.09259e-12 Force max component initial, final = 0.28725 3.90778e-12 Final line search alpha, max atom move = 1 3.90778e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.216 | 37.216 | 37.216 | 0.0 | 93.42 Neigh | 0.40143 | 0.40143 | 0.40143 | 0.0 | 1.01 Comm | 0.83761 | 0.83761 | 0.83761 | 0.0 | 2.10 Output | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.00 Modify | 0.043594 | 0.043594 | 0.043594 | 0.0 | 0.11 Other | | 1.339 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74702 ave 74702 max 74702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74702 Ave neighs/atom = 643.983 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 : 990423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990423 -215.30461 -215.30461 1.0215931 81.2264 -86.329388 8.1677671 -215.30461 0 990500 -215.30472 -215.30472 0.3445555 0.1551376 0.51925354 0.35927535 -215.30472 0 990600 -215.30472 -215.30472 -0.088277539 0.17469567 -0.2259713 -0.21355698 -215.30472 0 990700 -215.30472 -215.30472 -0.024888306 0.33872982 -0.11372442 -0.29967031 -215.30472 0 990800 -215.30472 -215.30472 -0.00062242363 0.0036582725 -0.017890481 0.012364937 -215.30472 0 990900 -215.30472 -215.30472 0.0025761717 0.0016206732 0.002879369 0.0032284728 -215.30472 0 991000 -215.30472 -215.30472 0.0012854054 0.0035013576 0.0012057036 -0.00085084512 -215.30472 0 991100 -215.30472 -215.30472 -1.4193942e-05 -1.4475338e-05 1.6421055e-05 -4.4527543e-05 -215.30472 0 991200 -215.30472 -215.30472 -6.7867947e-09 -8.8358118e-09 -5.7453086e-09 -5.7792638e-09 -215.30472 0 991300 -215.30472 -215.30472 -4.912221e-09 -1.171019e-08 5.6063193e-09 -8.6327918e-09 -215.30472 0 991359 -215.30472 -215.30472 6.2788639e-10 4.4538528e-10 1.0619232e-09 3.763507e-10 -215.30472 0 Loop time of 37.8879 on 1 procs for 936 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.304610048 -215.304723161 -215.304723161 Force two-norm initial, final = 0.369749 6.50184e-12 Force max component initial, final = 0.268579 3.30504e-12 Final line search alpha, max atom move = 1 3.30504e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.742 | 35.742 | 35.742 | 0.0 | 94.34 Neigh | 0.13817 | 0.13817 | 0.13817 | 0.0 | 0.36 Comm | 0.52438 | 0.52438 | 0.52438 | 0.0 | 1.38 Output | 0.020905 | 0.020905 | 0.020905 | 0.0 | 0.06 Modify | 0.0025604 | 0.0025604 | 0.0025604 | 0.0 | 0.01 Other | | 1.46 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 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 : 991359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991359 -215.28513 -215.28513 8.5351597 65.877428 -84.740269 44.468321 -215.28513 0 991400 -215.28539 -215.28539 -2.4669448 -1.211968 -4.664746 -1.5241202 -215.28539 0 991500 -215.2854 -215.2854 0.10380951 0.13189166 0.080082561 0.099454302 -215.2854 0 991600 -215.2854 -215.2854 0.028170758 0.010527998 0.015805725 0.058178552 -215.2854 0 991700 -215.2854 -215.2854 0.013035802 0.031240032 -0.040804051 0.048671425 -215.2854 0 991800 -215.2854 -215.2854 1.4265619e-05 1.0808504e-05 2.0282739e-05 1.1705614e-05 -215.2854 0 991900 -215.2854 -215.2854 3.8538666e-07 -1.5357006e-06 -4.4298377e-06 7.1216983e-06 -215.2854 0 991922 -215.2854 -215.2854 2.3851259e-09 7.9725961e-10 5.3487835e-09 1.0093346e-09 -215.2854 0 Loop time of 23.2657 on 1 procs for 563 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.285134179 -215.28540015 -215.28540015 Force two-norm initial, final = 0.362804 1.71419e-10 Force max component initial, final = 0.263636 4.39134e-11 Final line search alpha, max atom move = 0.5 2.19567e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.521 | 21.521 | 21.521 | 0.0 | 92.50 Neigh | 0.4201 | 0.4201 | 0.4201 | 0.0 | 1.81 Comm | 0.28027 | 0.28027 | 0.28027 | 0.0 | 1.20 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.021956 | 0.021956 | 0.021956 | 0.0 | 0.09 Other | | 1.022 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 43 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991922 -215.24842 -215.24842 15.728398 43.876015 -80.698153 84.007332 -215.24842 0 992000 -215.24903 -215.24903 2.122412 2.0109223 2.7538466 1.602467 -215.24903 0 992100 -215.24911 -215.24911 -0.11007476 0.022495265 -0.1521937 -0.20052585 -215.24911 0 992200 -215.24911 -215.24911 -0.13685642 -0.77717287 0.17481086 0.19179276 -215.24911 0 992300 -215.24911 -215.24911 0.024325548 -0.074510934 -0.14083339 0.28832096 -215.24911 0 992400 -215.24911 -215.24911 -0.00022593766 0.00015803489 0.00050988953 -0.0013457374 -215.24911 0 992500 -215.24911 -215.24911 -1.3547111e-05 -3.5980507e-05 -1.3583511e-05 8.9226846e-06 -215.24911 0 992600 -215.24911 -215.24911 -7.4476938e-06 -7.5984508e-05 3.10459e-05 2.2595527e-05 -215.24911 0 992700 -215.24911 -215.24911 -1.311775e-09 6.383925e-08 -7.729656e-08 9.5219851e-09 -215.24911 0 992800 -215.24911 -215.24911 1.1564141e-08 1.6421489e-08 4.9324055e-09 1.3338527e-08 -215.24911 0 992844 -215.24911 -215.24911 4.4782082e-09 6.2847374e-09 4.9111596e-09 2.2387276e-09 -215.24911 0 Loop time of 38.3371 on 1 procs for 922 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.248415871 -215.249106969 -215.249106969 Force two-norm initial, final = 0.391605 2.58398e-11 Force max component initial, final = 0.261369 1.95519e-11 Final line search alpha, max atom move = 1 1.95519e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.013 | 35.013 | 35.013 | 0.0 | 91.33 Neigh | 1.0404 | 1.0404 | 1.0404 | 0.0 | 2.71 Comm | 0.59506 | 0.59506 | 0.59506 | 0.0 | 1.55 Output | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.00 Modify | 0.022891 | 0.022891 | 0.022891 | 0.0 | 0.06 Other | | 1.665 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 93 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992844 -215.19491 -215.19491 23.099076 19.10603 -74.112809 124.30401 -215.19491 0 992900 -215.19621 -215.19621 1.5788198 1.4712031 0.76740993 2.4978465 -215.19621 0 993000 -215.19628 -215.19628 0.205332 -1.2806175 -0.20297422 2.0995878 -215.19628 0 993100 -215.19628 -215.19628 -0.045148679 0.10923485 -0.21012062 -0.034560265 -215.19628 0 993200 -215.19628 -215.19628 0.00088439775 -0.014050947 -0.028439465 0.045143605 -215.19628 0 993300 -215.19628 -215.19628 -0.00011896905 0.0046347874 0.0029780746 -0.0079697691 -215.19628 0 993400 -215.19628 -215.19628 -0.0021954501 -0.0044675686 -0.0023619474 0.00024316567 -215.19628 0 993500 -215.19628 -215.19628 0.0037378716 0.0023220439 0.003912186 0.0049793849 -215.19628 0 993600 -215.19628 -215.19628 1.567958e-06 2.9746176e-06 2.7097163e-06 -9.8045982e-07 -215.19628 0 993634 -215.19628 -215.19628 -9.6155563e-09 -1.9712724e-07 -2.4871495e-07 4.1699552e-07 -215.19628 0 Loop time of 32.8526 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.194905875 -215.196283578 -215.196283578 Force two-norm initial, final = 0.462088 2.03657e-09 Force max component initial, final = 0.386779 1.29723e-09 Final line search alpha, max atom move = 1 1.29723e-09 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.07 | 30.07 | 30.07 | 0.0 | 91.53 Neigh | 0.8591 | 0.8591 | 0.8591 | 0.0 | 2.62 Comm | 0.52547 | 0.52547 | 0.52547 | 0.0 | 1.60 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.00 Modify | 0.0021174 | 0.0021174 | 0.0021174 | 0.0 | 0.01 Other | | 1.395 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993634 -215.12695 -215.12695 29.721839 -6.0771969 -65.728501 160.97122 -215.12695 0 993700 -215.1291 -215.1291 -0.49999708 -0.89058126 -0.1550668 -0.45434318 -215.1291 0 993800 -215.12914 -215.12914 0.19534063 -0.28475803 0.43076341 0.44001652 -215.12914 0 993900 -215.12914 -215.12914 -0.030357206 -0.066258465 0.024574846 -0.049387999 -215.12914 0 994000 -215.12914 -215.12914 -0.0030561291 0.053435384 -0.034895999 -0.027707772 -215.12914 0 994100 -215.12914 -215.12914 -0.00074863286 -0.00044323269 -0.00066506065 -0.0011376052 -215.12914 0 994200 -215.12914 -215.12914 -0.00015373542 -6.8321565e-05 -0.00027061915 -0.00012226555 -215.12914 0 994300 -215.12914 -215.12914 1.0879949e-05 -2.8312416e-05 4.8660228e-05 1.2292035e-05 -215.12914 0 994400 -215.12914 -215.12914 -4.0956285e-07 -4.2327064e-07 -4.0447116e-07 -4.0094673e-07 -215.12914 0 994500 -215.12914 -215.12914 -1.3259462e-09 9.0020823e-10 -9.3829332e-10 -3.9397534e-09 -215.12914 0 994600 -215.12914 -215.12914 -1.8238345e-09 -1.2261108e-09 -2.4119231e-09 -1.8334695e-09 -215.12914 0 994625 -215.12914 -215.12914 1.0339481e-08 1.7969029e-08 3.6190954e-09 9.4303171e-09 -215.12914 0 Loop time of 40.8169 on 1 procs for 991 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.126947489 -215.129142128 -215.129142128 Force two-norm initial, final = 0.55228 6.60342e-11 Force max component initial, final = 0.500942 5.59335e-11 Final line search alpha, max atom move = 1 5.59335e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.815 | 37.815 | 37.815 | 0.0 | 92.65 Neigh | 0.75619 | 0.75619 | 0.75619 | 0.0 | 1.85 Comm | 0.86031 | 0.86031 | 0.86031 | 0.0 | 2.11 Output | 0.04136 | 0.04136 | 0.04136 | 0.0 | 0.10 Modify | 0.002641 | 0.002641 | 0.002641 | 0.0 | 0.01 Other | | 1.341 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 69 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 : 994625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994625 -215.04826 -215.04826 35.056562 -29.135544 -56.581948 190.88718 -215.04826 0 994700 -215.05109 -215.05109 -0.39294419 1.6309433 4.0213749 -6.8311507 -215.05109 0 994800 -215.05121 -215.05121 -0.65277769 -0.49243285 -0.81099055 -0.65490967 -215.05121 0 994900 -215.05122 -215.05122 0.071690527 0.057176432 0.11380344 0.044091707 -215.05122 0 995000 -215.05122 -215.05122 -0.030799686 0.031654623 -0.1579591 0.033905419 -215.05122 0 995100 -215.05122 -215.05122 0.0099676978 0.0084340095 0.0074006156 0.014068468 -215.05122 0 995200 -215.05122 -215.05122 -0.00027195459 -1.0128079e-05 -0.00033501653 -0.00047071916 -215.05122 0 995300 -215.05122 -215.05122 -0.00075332577 -0.00093505988 -0.00041338643 -0.00091153101 -215.05122 0 995381 -215.05122 -215.05122 -1.8339187e-08 6.2125393e-07 -7.3769238e-07 6.1420896e-08 -215.05122 0 Loop time of 32.1693 on 1 procs for 756 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 = -215.048259685 -215.051217502 -215.051217502 Force two-norm initial, final = 0.639197 2.04763e-08 Force max component initial, final = 0.594151 4.50302e-09 Final line search alpha, max atom move = 0.5 2.25151e-09 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.561 | 28.561 | 28.561 | 0.0 | 88.78 Neigh | 1.6243 | 1.6243 | 1.6243 | 0.0 | 5.05 Comm | 0.54645 | 0.54645 | 0.54645 | 0.0 | 1.70 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.0020156 | 0.0020156 | 0.0020156 | 0.0 | 0.01 Other | | 1.435 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 143 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995381 -214.96322 -214.96322 38.537996 -48.473112 -47.191197 211.2783 -214.96322 0 995400 -214.96617 -214.96617 -4.3902567 -7.303745 -10.518841 4.6518163 -214.96617 0 995500 -214.96666 -214.96666 -0.84148695 0.4909088 -1.7508833 -1.2644864 -214.96666 0 995600 -214.96669 -214.96669 0.23762342 0.26470488 0.23701356 0.21115181 -214.96669 0 995700 -214.96669 -214.96669 0.069678962 -0.024913839 -0.029893944 0.26384467 -214.96669 0 995800 -214.96669 -214.96669 0.0051196842 0.050924958 -0.033116411 -0.0024494941 -214.96669 0 995900 -214.96669 -214.96669 0.0096527984 0.0092098765 0.015437624 0.0043108943 -214.96669 0 996000 -214.96669 -214.96669 0.0016151995 0.0020560711 0.0017457638 0.0010437636 -214.96669 0 996100 -214.96669 -214.96669 -3.5460684e-05 -8.9839785e-05 -5.2529751e-05 3.5987483e-05 -214.96669 0 996200 -214.96669 -214.96669 8.5918161e-09 -1.8409795e-07 -1.8229941e-07 3.9217281e-07 -214.96669 0 996300 -214.96669 -214.96669 -1.0002938e-08 -1.8110646e-08 1.7735313e-08 -2.9633483e-08 -214.96669 0 996351 -214.96669 -214.96669 5.4275683e-09 9.1534547e-09 8.2789851e-09 -1.1497348e-09 -214.96669 0 Loop time of 40.3334 on 1 procs for 970 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.963219133 -214.966692253 -214.966692253 Force two-norm initial, final = 0.704672 3.89458e-11 Force max component initial, final = 0.657771 2.85111e-11 Final line search alpha, max atom move = 1 2.85111e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.057 | 37.057 | 37.057 | 0.0 | 91.88 Neigh | 1.0785 | 1.0785 | 1.0785 | 0.0 | 2.67 Comm | 0.75635 | 0.75635 | 0.75635 | 0.0 | 1.88 Output | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.00 Modify | 0.043502 | 0.043502 | 0.043502 | 0.0 | 0.11 Other | | 1.398 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996351 -214.87616 -214.87616 39.907499 -62.706117 -38.810163 221.23878 -214.87616 0 996400 -214.87965 -214.87965 -9.3177294 -22.508124 -5.6880654 0.24300154 -214.87965 0 996500 -214.87982 -214.87982 -0.15852515 -0.18202163 -0.040197028 -0.2533568 -214.87982 0 996600 -214.87983 -214.87983 0.10508102 0.098076145 0.051027695 0.16613923 -214.87983 0 996700 -214.87983 -214.87983 0.0059594588 -0.035150026 0.082445947 -0.029417544 -214.87983 0 996800 -214.87983 -214.87983 0.0013907162 0.0011809734 0.0013953895 0.0015957858 -214.87983 0 996900 -214.87983 -214.87983 -0.00064475599 -0.0025737906 -0.0018449238 0.0024844465 -214.87983 0 997000 -214.87983 -214.87983 -1.8196587e-07 2.3776924e-07 3.18308e-06 -3.9667468e-06 -214.87983 0 997100 -214.87983 -214.87983 1.2203948e-07 1.3997184e-07 1.2272904e-07 1.0341756e-07 -214.87983 0 997145 -214.87983 -214.87983 -1.156218e-07 -1.3658394e-07 -1.7105668e-07 -3.9224798e-08 -214.87983 0 Loop time of 32.8358 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.876155651 -214.879826461 -214.879826461 Force two-norm initial, final = 0.740502 7.0388e-10 Force max component initial, final = 0.68896 5.32843e-10 Final line search alpha, max atom move = 1 5.32843e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.249 | 30.249 | 30.249 | 0.0 | 92.12 Neigh | 0.85819 | 0.85819 | 0.85819 | 0.0 | 2.61 Comm | 0.55377 | 0.55377 | 0.55377 | 0.0 | 1.69 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.0021603 | 0.0021603 | 0.0021603 | 0.0 | 0.01 Other | | 1.172 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75038 ave 75038 max 75038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75038 Ave neighs/atom = 646.879 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997145 -214.79096 -214.79096 39.559774 -70.870025 -30.907996 220.45734 -214.79096 0 997200 -214.7942 -214.7942 -4.70404 -4.8106191 -7.3221784 -1.9793224 -214.7942 0 997300 -214.79449 -214.79449 0.16197754 -1.5410442 2.3022567 -0.27527983 -214.79449 0 997400 -214.7945 -214.7945 -0.4957882 -0.47653665 -0.79983109 -0.21099687 -214.7945 0 997500 -214.7945 -214.7945 0.34562726 0.11509483 0.39292181 0.52886514 -214.7945 0 997600 -214.7945 -214.7945 -0.0854091 -0.045216672 -0.08401278 -0.12699785 -214.7945 0 997700 -214.7945 -214.7945 -0.003482075 -0.079776571 0.034889861 0.034440485 -214.7945 0 997800 -214.7945 -214.7945 0.021355732 0.04871726 0.02462594 -0.0092760025 -214.7945 0 997900 -214.7945 -214.7945 0.0010795793 0.0010556121 0.0011620981 0.0010210277 -214.7945 0 998000 -214.7945 -214.7945 7.5158282e-09 8.9411726e-07 -9.2397744e-07 5.2407667e-08 -214.7945 0 998080 -214.7945 -214.7945 3.83371e-09 7.0770711e-09 3.152972e-09 1.2710869e-09 -214.7945 0 Loop time of 38.8641 on 1 procs for 935 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.790958901 -214.794497968 -214.794497968 Force two-norm initial, final = 0.741622 3.39671e-11 Force max component initial, final = 0.686719 2.20571e-11 Final line search alpha, max atom move = 1 2.20571e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.413 | 35.413 | 35.413 | 0.0 | 91.12 Neigh | 1.2141 | 1.2141 | 1.2141 | 0.0 | 3.12 Comm | 0.67933 | 0.67933 | 0.67933 | 0.0 | 1.75 Output | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.00 Modify | 0.0024726 | 0.0024726 | 0.0024726 | 0.0 | 0.01 Other | | 1.555 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74974 ave 74974 max 74974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74974 Ave neighs/atom = 646.328 Neighbor list builds = 103 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998080 -214.79458 -214.79458 -0.038331002 0.0059923965 0.096755458 -0.21774086 -214.79458 0 998100 -214.79458 -214.79458 0.0060937044 0.035612172 0.020394448 -0.037725507 -214.79458 0 998156 -214.79458 -214.79458 -0.0019170165 -0.0010766399 -0.0014088164 -0.0032655932 -214.79458 0 Loop time of 3.08999 on 1 procs for 76 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 = -214.794584327 -214.794584331 -214.794584331 Force two-norm initial, final = 0.000755725 1.16207e-05 Force max component initial, final = 0.000678452 1.01752e-05 Final line search alpha, max atom move = 1 1.01752e-05 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9574 | 2.9574 | 2.9574 | 0.0 | 95.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049255 | 0.049255 | 0.049255 | 0.0 | 1.59 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Other | | 0.08301 | | | 2.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74974 ave 74974 max 74974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74974 Ave neighs/atom = 646.328 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 : 998156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998156 -214.71095 -214.71095 37.097873 -74.360564 -24.452535 210.10672 -214.71095 0 998200 -214.71386 -214.71386 -0.86952379 -0.50256875 -1.9503752 -0.15562741 -214.71386 0 998300 -214.71409 -214.71409 -0.2461608 0.39953637 -2.908127 1.7701083 -214.71409 0 998400 -214.71409 -214.71409 0.4055119 1.3423997 0.66002376 -0.78588777 -214.71409 0 998500 -214.71409 -214.71409 0.059629846 -0.22746039 0.23907084 0.16727909 -214.71409 0 998600 -214.71409 -214.71409 0.0039338963 -0.003827952 0.0090191597 0.0066104811 -214.71409 0 998700 -214.71409 -214.71409 -8.8687628e-06 1.7195903e-05 -2.3645009e-05 -2.0157182e-05 -214.71409 0 998800 -214.71409 -214.71409 6.191082e-07 -8.8616129e-06 7.6337872e-06 3.0851503e-06 -214.71409 0 998900 -214.71409 -214.71409 8.9920573e-10 5.8267668e-10 2.8101755e-08 -2.5986815e-08 -214.71409 0 999000 -214.71409 -214.71409 2.6892555e-09 3.6349216e-09 6.1036506e-10 3.8224797e-09 -214.71409 0 999100 -214.71409 -214.71409 1.09966e-09 -1.2930914e-09 4.665801e-09 -7.3729708e-11 -214.71409 0 999200 -214.71409 -214.71409 5.9115745e-09 8.6153879e-09 1.7979067e-09 7.3214289e-09 -214.71409 0 999213 -214.71409 -214.71409 -3.6626098e-11 -4.5721879e-10 2.2094869e-10 1.2639181e-10 -214.71409 0 Loop time of 43.4567 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 = energy tolerance Energy initial, next-to-last, final = -214.710949033 -214.71409352 -214.71409352 Force two-norm initial, final = 0.711583 2.18316e-12 Force max component initial, final = 0.654665 1.4254e-12 Final line search alpha, max atom move = 1 1.4254e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.128 | 40.128 | 40.128 | 0.0 | 92.34 Neigh | 0.96548 | 0.96548 | 0.96548 | 0.0 | 2.22 Comm | 0.68229 | 0.68229 | 0.68229 | 0.0 | 1.57 Output | 0.021023 | 0.021023 | 0.021023 | 0.0 | 0.05 Modify | 0.0028608 | 0.0028608 | 0.0028608 | 0.0 | 0.01 Other | | 1.657 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 91 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999213 -214.63849 -214.63849 33.710951 -72.259359 -19.100809 192.49302 -214.63849 0 999300 -214.64102 -214.64102 -7.6949332 -5.6450907 -10.537162 -6.902547 -214.64102 0 999400 -214.64108 -214.64108 0.21902881 0.20883062 0.17819378 0.27006204 -214.64108 0 999500 -214.64108 -214.64108 0.16086546 0.067274363 0.18031139 0.23501063 -214.64108 0 999600 -214.64108 -214.64108 -0.014967229 0.031128343 -0.092661869 0.016631839 -214.64108 0 999700 -214.64108 -214.64108 -0.00095611395 -0.036911401 -0.0042399694 0.038283029 -214.64108 0 999800 -214.64108 -214.64108 -0.0011466125 0.00019622374 0.0073560134 -0.010992075 -214.64108 0 999900 -214.64108 -214.64108 0.0016945822 0.0013055146 0.0017225398 0.0020556923 -214.64108 0 1000000 -214.64108 -214.64108 -0.0054738802 -0.005780547 -0.0048279323 -0.0058131612 -214.64108 0 1000100 -214.64108 -214.64108 -4.4095454e-06 2.445195e-05 -1.5991912e-05 -2.1688675e-05 -214.64108 0 1000200 -214.64108 -214.64108 -4.2732555e-06 9.3845871e-07 -8.7883487e-07 -1.287939e-05 -214.64108 0 1000300 -214.64108 -214.64108 2.2645773e-08 2.347129e-07 -2.0323761e-09 -1.647432e-07 -214.64108 0 1000400 -214.64108 -214.64108 9.4796565e-09 7.0212582e-09 1.4718566e-08 6.6991456e-09 -214.64108 0 1000450 -214.64108 -214.64108 -2.3162613e-10 -7.0189872e-10 6.3658268e-10 -6.2956234e-10 -214.64108 0 Loop time of 51.562 on 1 procs for 1237 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.638492331 -214.641076804 -214.641076804 Force two-norm initial, final = 0.655209 5.61118e-12 Force max component initial, final = 0.599951 2.18873e-12 Final line search alpha, max atom move = 1 2.18873e-12 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.863 | 46.863 | 46.863 | 0.0 | 90.89 Neigh | 1.7083 | 1.7083 | 1.7083 | 0.0 | 3.31 Comm | 0.97649 | 0.97649 | 0.97649 | 0.0 | 1.89 Output | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.00 Modify | 0.0034873 | 0.0034873 | 0.0034873 | 0.0 | 0.01 Other | | 2.01 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 Neighbor list builds = 149 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000450 -214.57559 -214.57559 29.465702 -66.021423 -14.362507 168.78104 -214.57559 0 1000500 -214.57747 -214.57747 1.7092187 0.61020564 2.7891475 1.728303 -214.57747 0 1000600 -214.57754 -214.57754 0.39260459 1.2647469 -1.1710234 1.0840902 -214.57754 0 1000700 -214.57754 -214.57754 0.18193391 0.12071494 -0.29775993 0.7228467 -214.57754 0 1000800 -214.57754 -214.57754 0.157979 0.47603974 -0.0040611345 0.0019583841 -214.57754 0 1000900 -214.57754 -214.57754 0.015377444 0.023153164 0.11425223 -0.091273061 -214.57754 0 1001000 -214.57754 -214.57754 0.0058133579 0.0090748447 0.0048166088 0.0035486203 -214.57754 0 1001100 -214.57754 -214.57754 2.4097041e-05 2.8568957e-05 -2.4155071e-05 6.7877237e-05 -214.57754 0 1001164 -214.57754 -214.57754 5.1821902e-05 2.0845649e-05 8.3021698e-05 5.159836e-05 -214.57754 0 Loop time of 29.6267 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.575589884 -214.577540992 -214.577540992 Force two-norm initial, final = 0.576772 3.24951e-07 Force max component initial, final = 0.526184 2.58869e-07 Final line search alpha, max atom move = 1 2.58869e-07 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.894 | 26.894 | 26.894 | 0.0 | 90.77 Neigh | 0.98321 | 0.98321 | 0.98321 | 0.0 | 3.32 Comm | 0.41071 | 0.41071 | 0.41071 | 0.0 | 1.39 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.00 Modify | 0.00191 | 0.00191 | 0.00191 | 0.0 | 0.01 Other | | 1.337 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74718 ave 74718 max 74718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74718 Ave neighs/atom = 644.121 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001164 -214.52367 -214.52367 24.482755 -56.36953 -10.556781 140.37458 -214.52367 0 1001200 -214.52492 -214.52492 -13.261912 2.7245175 -15.511931 -26.998324 -214.52492 0 1001300 -214.525 -214.525 -0.044015188 0.1701 -0.25022196 -0.051923606 -214.525 0 1001400 -214.525 -214.525 -0.10921361 -0.25438737 0.046602013 -0.11985548 -214.525 0 1001500 -214.525 -214.525 -0.0054461524 0.0034853293 -0.0060415807 -0.013782206 -214.525 0 1001600 -214.525 -214.525 0.025532892 0.0055015406 0.067569037 0.0035280986 -214.525 0 1001700 -214.525 -214.525 -0.0011459944 -0.0022445193 -0.0030252817 0.0018318178 -214.525 0 1001800 -214.525 -214.525 -0.00016604497 0.0003724607 -0.00026240119 -0.00060819443 -214.525 0 1001900 -214.525 -214.525 0.0001199331 0.00010857496 8.9358325e-05 0.000161866 -214.525 0 1002000 -214.525 -214.525 -3.1806952e-09 -2.7864267e-07 6.8233877e-08 2.008667e-07 -214.525 0 1002100 -214.525 -214.525 -1.2524242e-09 -7.2531455e-10 -1.7615219e-10 -2.8558059e-09 -214.525 0 1002155 -214.525 -214.525 -2.3977799e-09 -1.434688e-09 -4.1960808e-09 -1.5625709e-09 -214.525 0 Loop time of 40.6758 on 1 procs for 991 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.523670602 -214.525004133 -214.525004133 Force two-norm initial, final = 0.481027 1.55801e-11 Force max component initial, final = 0.437727 1.30864e-11 Final line search alpha, max atom move = 1 1.30864e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.5 | 37.5 | 37.5 | 0.0 | 92.19 Neigh | 0.969 | 0.969 | 0.969 | 0.0 | 2.38 Comm | 0.55595 | 0.55595 | 0.55595 | 0.0 | 1.37 Output | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.00 Modify | 0.018931 | 0.018931 | 0.018931 | 0.0 | 0.05 Other | | 1.631 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74658 ave 74658 max 74658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74658 Ave neighs/atom = 643.603 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002155 -214.48375 -214.48375 18.947895 -44.506397 -7.2658288 108.61591 -214.48375 0 1002200 -214.48449 -214.48449 -0.73852605 1.1543005 -8.2556416 4.8857629 -214.48449 0 1002300 -214.48454 -214.48454 -0.024976991 -0.084811294 0.025187528 -0.015307206 -214.48454 0 1002400 -214.48454 -214.48454 -0.0011212965 0.01474438 -0.033166982 0.015058713 -214.48454 0 1002500 -214.48455 -214.48455 -0.0029963259 -0.0021364332 -0.0057656771 -0.0010868672 -214.48455 0 1002600 -214.48455 -214.48455 0.00082244386 0.0006012589 0.00092462026 0.00094145243 -214.48455 0 1002624 -214.48455 -214.48455 -2.0184159e-05 9.6630028e-05 -0.0001252922 -3.1890301e-05 -214.48455 0 Loop time of 19.7294 on 1 procs for 469 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.483751633 -214.484545085 -214.484545085 Force two-norm initial, final = 0.373043 7.14985e-07 Force max component initial, final = 0.338761 3.90816e-07 Final line search alpha, max atom move = 1 3.90816e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.893 | 17.893 | 17.893 | 0.0 | 90.69 Neigh | 0.8078 | 0.8078 | 0.8078 | 0.0 | 4.09 Comm | 0.37161 | 0.37161 | 0.37161 | 0.0 | 1.88 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.0012786 | 0.0012786 | 0.0012786 | 0.0 | 0.01 Other | | 0.6551 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74602 ave 74602 max 74602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74602 Ave neighs/atom = 643.121 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002624 -214.4565 -214.4565 12.506094 -31.19521 -4.9037351 73.617227 -214.4565 0 1002700 -214.45687 -214.45687 -1.8772532 -2.8691492 -3.5679386 0.80532832 -214.45687 0 1002800 -214.45688 -214.45688 -0.31000337 -0.27358762 -0.6374561 -0.018966387 -214.45688 0 1002900 -214.45688 -214.45688 -0.0065495574 0.00076236237 -0.004632496 -0.015778539 -214.45688 0 1003000 -214.45688 -214.45688 0.0019169228 0.022112919 -0.024212254 0.0078501032 -214.45688 0 1003100 -214.45688 -214.45688 1.866446e-05 1.587792e-05 2.1275561e-05 1.8839899e-05 -214.45688 0 1003200 -214.45688 -214.45688 1.7565613e-08 -2.6495069e-07 -6.2460423e-08 3.8010795e-07 -214.45688 0 1003248 -214.45688 -214.45688 6.442804e-08 7.1071265e-07 8.2367855e-07 -1.3411071e-06 -214.45688 0 Loop time of 25.4427 on 1 procs for 624 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.456503423 -214.456875754 -214.456875754 Force two-norm initial, final = 0.25416 5.45026e-09 Force max component initial, final = 0.22964 4.1832e-09 Final line search alpha, max atom move = 1 4.1832e-09 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.53 | 23.53 | 23.53 | 0.0 | 92.48 Neigh | 0.43393 | 0.43393 | 0.43393 | 0.0 | 1.71 Comm | 0.52974 | 0.52974 | 0.52974 | 0.0 | 2.08 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.00 Modify | 0.0016892 | 0.0016892 | 0.0016892 | 0.0 | 0.01 Other | | 0.9471 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74614 ave 74614 max 74614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74614 Ave neighs/atom = 643.224 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 : 1003248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003248 -214.44236 -214.44236 6.8248428 -15.978273 -2.2534752 38.706276 -214.44236 0 1003300 -214.44247 -214.44247 -0.56326177 -1.6172107 0.32883999 -0.40141457 -214.44247 0 1003400 -214.44247 -214.44247 0.044951255 0.076306123 0.012576851 0.04597079 -214.44247 0 1003500 -214.44247 -214.44247 0.10493007 0.25501206 0.0070989347 0.052679215 -214.44247 0 1003600 -214.44247 -214.44247 0.0083547528 0.016742536 0.012757485 -0.0044357625 -214.44247 0 1003700 -214.44247 -214.44247 -0.00082389553 -0.00043223085 -0.001155011 -0.00088444471 -214.44247 0 1003800 -214.44247 -214.44247 -0.00013213879 -5.0394336e-05 -0.00023115822 -0.00011486382 -214.44247 0 1003843 -214.44247 -214.44247 7.0374492e-05 6.3661218e-05 4.4707256e-05 0.000102755 -214.44247 0 Loop time of 24.1003 on 1 procs for 595 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.442362501 -214.442468634 -214.442468634 Force two-norm initial, final = 0.13314 4.02983e-07 Force max component initial, final = 0.120752 3.20557e-07 Final line search alpha, max atom move = 1 3.20557e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.446 | 22.446 | 22.446 | 0.0 | 93.14 Neigh | 0.26004 | 0.26004 | 0.26004 | 0.0 | 1.08 Comm | 0.39525 | 0.39525 | 0.39525 | 0.0 | 1.64 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0016158 | 0.0016158 | 0.0016158 | 0.0 | 0.01 Other | | 0.9967 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74594 ave 74594 max 74594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74594 Ave neighs/atom = 643.052 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 : 1003843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003843 -214.44153 -214.44153 0.43317917 -1.1083265 -0.10458949 2.5124535 -214.44153 0 1003900 -214.44153 -214.44153 -0.4285741 -0.098652073 -0.73632363 -0.4507466 -214.44153 0 1004000 -214.44153 -214.44153 0.20003175 0.23247501 0.19675465 0.17086559 -214.44153 0 1004100 -214.44153 -214.44153 0.07211205 0.062545528 0.045944901 0.10784572 -214.44153 0 1004200 -214.44153 -214.44153 0.00077180439 0.0031831004 0.0018607973 -0.0027284845 -214.44153 0 1004300 -214.44153 -214.44153 -0.002651234 -0.0016094589 0.00049748212 -0.0068417253 -214.44153 0 1004400 -214.44153 -214.44153 0.00032976755 0.00033329521 0.00058781092 6.8196511e-05 -214.44153 0 1004500 -214.44153 -214.44153 -1.7831861e-05 -0.00013839628 -2.6099887e-05 0.00011100059 -214.44153 0 1004600 -214.44153 -214.44153 -1.9510009e-06 -2.9433058e-06 -1.0336829e-06 -1.876014e-06 -214.44153 0 1004700 -214.44153 -214.44153 -8.1145447e-10 5.5638444e-09 -2.2905415e-09 -5.7076663e-09 -214.44153 0 1004800 -214.44153 -214.44153 -1.9248516e-09 3.0396468e-09 -4.8742943e-09 -3.9399072e-09 -214.44153 0 1004838 -214.44153 -214.44153 5.1556446e-10 1.1491479e-09 7.6151936e-10 -3.6397387e-10 -214.44153 0 Loop time of 39.8773 on 1 procs for 995 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.441525778 -214.441532921 -214.441532921 Force two-norm initial, final = 0.0107197 4.54024e-12 Force max component initial, final = 0.00783857 3.58524e-12 Final line search alpha, max atom move = 1 3.58524e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.611 | 37.611 | 37.611 | 0.0 | 94.32 Neigh | 0.044799 | 0.044799 | 0.044799 | 0.0 | 0.11 Comm | 0.65183 | 0.65183 | 0.65183 | 0.0 | 1.63 Output | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.00 Modify | 0.0026827 | 0.0026827 | 0.0026827 | 0.0 | 0.01 Other | | 1.566 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74598 ave 74598 max 74598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74598 Ave neighs/atom = 643.086 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 : 1004838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004838 -214.454 -214.454 -6.0369848 13.414248 2.0281281 -33.553331 -214.454 0 1004900 -214.45408 -214.45408 -0.039475871 0.60998035 1.1319919 -1.8603998 -214.45408 0 1005000 -214.45408 -214.45408 -0.044179399 -0.18561853 -0.041663607 0.09474394 -214.45408 0 1005100 -214.45408 -214.45408 -0.12357084 0.18781482 -0.5493108 -0.0092165449 -214.45408 0 1005200 -214.45408 -214.45408 0.021622408 0.0097000572 0.019520546 0.035646621 -214.45408 0 1005300 -214.45408 -214.45408 -1.2567904e-05 -0.00043193041 0.0002786946 0.0001155321 -214.45408 0 1005400 -214.45408 -214.45408 1.3079663e-05 1.4842275e-05 1.5880672e-05 8.5160421e-06 -214.45408 0 1005500 -214.45408 -214.45408 -1.6834519e-07 -1.9442701e-07 -1.5435854e-07 -1.5625002e-07 -214.45408 0 1005580 -214.45408 -214.45408 1.1490403e-08 -6.1376953e-09 6.3307742e-09 3.4278129e-08 -214.45408 0 Loop time of 30.1192 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.453998676 -214.45408032 -214.45408032 Force two-norm initial, final = 0.114936 1.10868e-10 Force max component initial, final = 0.104683 1.06947e-10 Final line search alpha, max atom move = 1 1.06947e-10 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.106 | 28.106 | 28.106 | 0.0 | 93.32 Neigh | 0.35716 | 0.35716 | 0.35716 | 0.0 | 1.19 Comm | 0.56673 | 0.56673 | 0.56673 | 0.0 | 1.88 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.0020139 | 0.0020139 | 0.0020139 | 0.0 | 0.01 Other | | 1.087 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74626 ave 74626 max 74626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74626 Ave neighs/atom = 643.328 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 : 1005580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005580 -214.47962 -214.47962 -11.702982 28.338004 4.3533136 -67.800264 -214.47962 0 1005600 -214.4799 -214.4799 -4.9543644 -1.6767897 -17.27065 4.0843467 -214.4799 0 1005700 -214.47994 -214.47994 -1.7837822 -2.6828163 -2.1545333 -0.51399702 -214.47994 0 1005800 -214.47994 -214.47994 -0.058973591 -0.074166639 -0.033397084 -0.069357051 -214.47994 0 1005900 -214.47994 -214.47994 0.021950101 -0.092184068 0.072291265 0.085743107 -214.47994 0 1006000 -214.47994 -214.47994 8.7836628e-05 -9.8042882e-05 0.0004971698 -0.00013561704 -214.47994 0 1006100 -214.47994 -214.47994 8.6903987e-05 9.9154598e-05 7.9262329e-05 8.2295034e-05 -214.47994 0 1006200 -214.47994 -214.47994 2.6972073e-06 1.6741639e-06 2.2753235e-06 4.1421345e-06 -214.47994 0 1006300 -214.47994 -214.47994 -1.2438146e-08 -1.0830954e-08 -1.1383654e-08 -1.509983e-08 -214.47994 0 1006400 -214.47994 -214.47994 -3.0799451e-10 2.6369742e-10 2.298101e-10 -1.417491e-09 -214.47994 0 1006479 -214.47994 -214.47994 -5.2065264e-11 1.720779e-10 1.1041291e-09 -1.4324028e-09 -214.47994 0 Loop time of 36.484 on 1 procs for 899 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.479623369 -214.479943795 -214.479943795 Force two-norm initial, final = 0.233533 6.31854e-12 Force max component initial, final = 0.211519 4.46895e-12 Final line search alpha, max atom move = 1 4.46895e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.792 | 33.792 | 33.792 | 0.0 | 92.62 Neigh | 0.46662 | 0.46662 | 0.46662 | 0.0 | 1.28 Comm | 0.6258 | 0.6258 | 0.6258 | 0.0 | 1.72 Output | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.00 Modify | 0.0023954 | 0.0023954 | 0.0023954 | 0.0 | 0.01 Other | | 1.597 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74638 ave 74638 max 74638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74638 Ave neighs/atom = 643.431 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006479 -214.51797 -214.51797 -17.885953 40.47771 6.8103165 -100.94589 -214.51797 0 1006500 -214.5186 -214.5186 -1.0540937 -0.0039292318 -0.82980874 -2.3285432 -214.5186 0 1006600 -214.51867 -214.51867 -0.2232731 0.8460361 0.59036181 -2.1062172 -214.51867 0 1006700 -214.51868 -214.51868 -0.0015354833 -0.016058075 0.015869605 -0.0044179798 -214.51868 0 1006800 -214.51868 -214.51868 -0.031564769 0.054055185 -0.077469165 -0.071280328 -214.51868 0 1006900 -214.51868 -214.51868 0.00079125506 0.0010456235 -0.0011007552 0.0024288969 -214.51868 0 1006962 -214.51868 -214.51868 -0.00066803585 -0.00065723242 -0.00058239093 -0.0007644842 -214.51868 0 Loop time of 20.4837 on 1 procs for 483 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.517974526 -214.518684162 -214.518684162 Force two-norm initial, final = 0.34567 4.85297e-06 Force max component initial, final = 0.314894 2.38494e-06 Final line search alpha, max atom move = 1 2.38494e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.379 | 18.379 | 18.379 | 0.0 | 89.73 Neigh | 0.92933 | 0.92933 | 0.92933 | 0.0 | 4.54 Comm | 0.30143 | 0.30143 | 0.30143 | 0.0 | 1.47 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.021745 | 0.021745 | 0.021745 | 0.0 | 0.11 Other | | 0.8516 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74650 ave 74650 max 74650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74650 Ave neighs/atom = 643.534 Neighbor list builds = 86 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 : 1006962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006962 -214.5684 -214.5684 -23.080012 51.917862 9.8372509 -130.99515 -214.5684 0 1007000 -214.56951 -214.56951 5.1420094 12.247799 3.8378416 -0.65961253 -214.56951 0 1007100 -214.56961 -214.56961 0.65793216 -0.36665651 1.6841113 0.65634171 -214.56961 0 1007200 -214.56962 -214.56962 -0.0269896 -0.073913813 0.1778255 -0.18488048 -214.56962 0 1007300 -214.56962 -214.56962 -0.015207407 0.023925592 -0.0082466414 -0.061301171 -214.56962 0 1007400 -214.56962 -214.56962 -0.0037507535 -0.006543186 -0.0029833343 -0.0017257401 -214.56962 0 1007500 -214.56962 -214.56962 2.5608533e-05 0.00014813524 3.0046146e-05 -0.00010135579 -214.56962 0 1007600 -214.56962 -214.56962 -2.5206906e-08 -3.2485644e-08 3.8392348e-08 -8.1527421e-08 -214.56962 0 1007700 -214.56962 -214.56962 -4.6009082e-09 -5.7255367e-09 -4.4823485e-09 -3.5948396e-09 -214.56962 0 1007740 -214.56962 -214.56962 -1.1721677e-08 -1.0831018e-08 -1.5839581e-08 -8.4944333e-09 -214.56962 0 Loop time of 32.5031 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.568404181 -214.569619268 -214.569619268 Force two-norm initial, final = 0.448062 6.54959e-11 Force max component initial, final = 0.408569 4.93962e-11 Final line search alpha, max atom move = 1 4.93962e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.478 | 29.478 | 29.478 | 0.0 | 90.69 Neigh | 1.163 | 1.163 | 1.163 | 0.0 | 3.58 Comm | 0.5295 | 0.5295 | 0.5295 | 0.0 | 1.63 Output | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.00 Modify | 0.038703 | 0.038703 | 0.038703 | 0.0 | 0.12 Other | | 1.293 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007740 -214.62994 -214.62994 -27.706956 61.127598 13.092079 -157.34054 -214.62994 0 1007800 -214.63165 -214.63165 -1.0963332 -5.0079311 0.51981963 1.1991118 -214.63165 0 1007900 -214.63171 -214.63171 0.52602281 -0.50201552 -0.63566231 2.7157463 -214.63171 0 1008000 -214.63173 -214.63173 -0.1114295 -0.64770487 -0.63311466 0.94653104 -214.63173 0 1008100 -214.63173 -214.63173 -0.33714276 -1.5779733 0.29370469 0.27284037 -214.63173 0 1008200 -214.63173 -214.63173 -0.039161901 -0.23349929 0.23991118 -0.1238976 -214.63173 0 1008300 -214.63173 -214.63173 -0.00071778903 0.0002365522 -0.001566048 -0.00082387126 -214.63173 0 1008400 -214.63173 -214.63173 -0.00032000946 -0.00032845642 -0.00042411249 -0.00020745947 -214.63173 0 1008500 -214.63173 -214.63173 -2.5491065e-05 -0.00039885456 0.00043103693 -0.00010865556 -214.63173 0 1008557 -214.63173 -214.63173 4.7796973e-08 7.4742295e-08 2.7915233e-08 4.0733392e-08 -214.63173 0 Loop time of 35.3906 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -214.629942192 -214.631734759 -214.631734759 Force two-norm initial, final = 0.537092 7.93644e-10 Force max component initial, final = 0.490645 2.32974e-10 Final line search alpha, max atom move = 0.5 1.16487e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.958 | 30.958 | 30.958 | 0.0 | 87.48 Neigh | 2.1805 | 2.1805 | 2.1805 | 0.0 | 6.16 Comm | 0.79019 | 0.79019 | 0.79019 | 0.0 | 2.23 Output | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.00 Modify | 0.022686 | 0.022686 | 0.022686 | 0.0 | 0.06 Other | | 1.438 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 Neighbor list builds = 198 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008557 -214.7012 -214.7012 -31.58288 67.47921 17.25007 -179.47792 -214.7012 0 1008600 -214.70342 -214.70342 2.3028466 -5.9861964 5.5556301 7.3391061 -214.70342 0 1008700 -214.70355 -214.70355 1.1338178 0.87571316 0.54705262 1.9786875 -214.70355 0 1008800 -214.70359 -214.70359 -0.54689749 -0.47861471 0.084801903 -1.2468797 -214.70359 0 1008900 -214.70359 -214.70359 -0.035967873 0.02322364 -0.12294915 -0.0081781052 -214.70359 0 1009000 -214.70359 -214.70359 -0.29181707 -0.42498549 -0.2970654 -0.15340032 -214.70359 0 1009044 -214.70359 -214.70359 0.0011332933 -0.0017045099 0.0013708858 0.0037335041 -214.70359 0 Loop time of 21.8576 on 1 procs for 487 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.70119915 -214.703587277 -214.703587277 Force two-norm initial, final = 0.610771 1.71322e-05 Force max component initial, final = 0.559549 1.16418e-05 Final line search alpha, max atom move = 1 1.16418e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.541 | 18.541 | 18.541 | 0.0 | 84.83 Neigh | 2.0484 | 2.0484 | 2.0484 | 0.0 | 9.37 Comm | 0.48115 | 0.48115 | 0.48115 | 0.0 | 2.20 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.001287 | 0.001287 | 0.001287 | 0.0 | 0.01 Other | | 0.785 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74934 ave 74934 max 74934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74934 Ave neighs/atom = 645.983 Neighbor list builds = 174 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009044 -214.78031 -214.78031 -34.395566 69.72429 22.435466 -195.34645 -214.78031 0 1009100 -214.7831 -214.7831 -2.889075 -1.2416032 -5.4548316 -1.97079 -214.7831 0 1009200 -214.78323 -214.78323 -1.2980165 0.19727483 -2.0751957 -2.0161286 -214.78323 0 1009300 -214.78323 -214.78323 -0.00813636 0.12416584 -0.55365081 0.4050759 -214.78323 0 1009400 -214.78323 -214.78323 -0.0066602568 -0.097757313 -0.10009997 0.17787651 -214.78323 0 1009500 -214.78323 -214.78323 0.0001819605 -0.0022464923 0.00087614494 0.0019162289 -214.78323 0 1009600 -214.78323 -214.78323 4.3388429e-05 -0.00036128553 0.00014370603 0.00034774479 -214.78323 0 1009697 -214.78323 -214.78323 -1.0930455e-05 -8.6553777e-06 -1.9691702e-05 -4.4442861e-06 -214.78323 0 Loop time of 27.9105 on 1 procs for 653 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 = -214.780310492 -214.783228147 -214.783228147 Force two-norm initial, final = 0.662036 8.73696e-08 Force max component initial, final = 0.608865 6.13622e-08 Final line search alpha, max atom move = 1 6.13622e-08 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.203 | 25.203 | 25.203 | 0.0 | 90.30 Neigh | 1.3501 | 1.3501 | 1.3501 | 0.0 | 4.84 Comm | 0.52372 | 0.52372 | 0.52372 | 0.0 | 1.88 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.0019364 | 0.0019364 | 0.0019364 | 0.0 | 0.01 Other | | 0.8313 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75010 ave 75010 max 75010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75010 Ave neighs/atom = 646.638 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009697 -214.86479 -214.86479 -36.613827 67.045791 28.069336 -204.95661 -214.86479 0 1009700 -214.86554 -214.86554 -21.442771 -199.15819 110.83039 23.999485 -214.86554 0 1009800 -214.868 -214.868 -1.273638 -3.2168894 -0.78623757 0.18221292 -214.868 0 1009900 -214.86808 -214.86808 0.21344393 -0.38383387 2.1900969 -1.1659312 -214.86808 0 1010000 -214.86809 -214.86809 -0.16847377 -0.47284494 0.27633603 -0.30891238 -214.86809 0 1010100 -214.86809 -214.86809 -0.085815234 -0.37211496 -0.30888508 0.42355434 -214.86809 0 1010200 -214.86809 -214.86809 0.0019813627 0.0010292651 -0.00040014834 0.0053149713 -214.86809 0 1010300 -214.86809 -214.86809 -0.0007697486 -0.00035661348 -0.0019880278 3.5395518e-05 -214.86809 0 1010400 -214.86809 -214.86809 1.7528887e-06 4.7531085e-06 1.3548028e-06 -8.4924521e-07 -214.86809 0 1010413 -214.86809 -214.86809 -1.7659247e-08 -7.5023103e-07 2.6050849e-07 4.367448e-07 -214.86809 0 Loop time of 30.8338 on 1 procs for 716 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 = -214.864785705 -214.868093947 -214.868093947 Force two-norm initial, final = 0.690257 1.47086e-08 Force max component initial, final = 0.638643 3.5e-09 Final line search alpha, max atom move = 0.5 1.75e-09 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.31 | 27.31 | 27.31 | 0.0 | 88.57 Neigh | 1.7323 | 1.7323 | 1.7323 | 0.0 | 5.62 Comm | 0.60048 | 0.60048 | 0.60048 | 0.0 | 1.95 Output | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.00 Modify | 0.001899 | 0.001899 | 0.001899 | 0.0 | 0.01 Other | | 1.188 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75034 ave 75034 max 75034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75034 Ave neighs/atom = 646.845 Neighbor list builds = 150 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010413 -214.95152 -214.95152 -37.242125 59.875448 34.923025 -206.52485 -214.95152 0 1010500 -214.95496 -214.95496 0.91101608 1.7305783 0.073907104 0.92856288 -214.95496 0 1010600 -214.95499 -214.95499 0.10749584 0.12919467 0.89485916 -0.70156632 -214.95499 0 1010700 -214.95499 -214.95499 0.068208476 0.11226771 0.017606249 0.074751467 -214.95499 0 1010800 -214.95499 -214.95499 0.053236098 0.016549335 0.081600824 0.061558136 -214.95499 0 1010881 -214.95499 -214.95499 -0.002903001 -0.0011801143 -0.0047040081 -0.0028248806 -214.95499 0 Loop time of 19.7013 on 1 procs for 468 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.95152401 -214.954989329 -214.954989329 Force two-norm initial, final = 0.691671 2.33077e-05 Force max component initial, final = 0.643346 1.46493e-05 Final line search alpha, max atom move = 1 1.46493e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.59 | 17.59 | 17.59 | 0.0 | 89.28 Neigh | 0.81843 | 0.81843 | 0.81843 | 0.0 | 4.15 Comm | 0.41576 | 0.41576 | 0.41576 | 0.0 | 2.11 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.02164 | 0.02164 | 0.02164 | 0.0 | 0.11 Other | | 0.8552 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010881 -215.03676 -215.03676 -36.102411 47.785177 43.15672 -199.24913 -215.03676 0 1010900 -215.03951 -215.03951 4.2612489 10.077306 0.90975018 1.7966906 -215.03951 0 1011000 -215.04006 -215.04006 2.0282301 0.76030286 2.7968334 2.5275539 -215.04006 0 1011100 -215.04009 -215.04009 -0.10024027 -0.05292676 0.24272051 -0.49051457 -215.04009 0 1011200 -215.04009 -215.04009 -0.34087407 0.018923292 -0.57341907 -0.46812644 -215.04009 0 1011300 -215.04009 -215.04009 -0.061473907 -0.070864199 -0.10649138 -0.0070661389 -215.04009 0 1011400 -215.04009 -215.04009 -0.024783415 -0.068064221 -0.073583384 0.067297359 -215.04009 0 1011500 -215.04009 -215.04009 -0.00047183587 -0.0083939653 0.013261135 -0.006282677 -215.04009 0 1011600 -215.04009 -215.04009 0.0047512487 -0.043985071 -0.019525578 0.077764395 -215.04009 0 1011700 -215.04009 -215.04009 0.011189688 0.0075014379 0.014574039 0.011493586 -215.04009 0 1011800 -215.04009 -215.04009 5.8902645e-06 -0.00052124222 -0.00093861159 0.0014775246 -215.04009 0 1011900 -215.04009 -215.04009 -1.1681257e-05 2.1563852e-05 -2.3168962e-05 -3.3438662e-05 -215.04009 0 1012000 -215.04009 -215.04009 -1.0892927e-06 -9.5290611e-06 -5.2960194e-06 1.1557202e-05 -215.04009 0 1012100 -215.04009 -215.04009 -2.0436622e-06 -2.5955732e-06 1.7912605e-06 -5.326674e-06 -215.04009 0 1012195 -215.04009 -215.04009 -2.8644693e-08 -7.8439094e-08 1.4668781e-07 -1.5418279e-07 -215.04009 0 Loop time of 54.2852 on 1 procs for 1314 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.036756505 -215.040087948 -215.040087948 Force two-norm initial, final = 0.665001 8.15145e-10 Force max component initial, final = 0.620508 4.80296e-10 Final line search alpha, max atom move = 1 4.80296e-10 Iterations, force evaluations = 1314 2627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.941 | 49.941 | 49.941 | 0.0 | 92.00 Neigh | 1.2811 | 1.2811 | 1.2811 | 0.0 | 2.36 Comm | 1.0388 | 1.0388 | 1.0388 | 0.0 | 1.91 Output | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.00 Modify | 0.023933 | 0.023933 | 0.023933 | 0.0 | 0.04 Other | | 2 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012195 -215.11629 -215.11629 -33.199242 30.795638 52.073975 -182.46734 -215.11629 0 1012200 -215.1181 -215.1181 -7.1494602 11.217786 -0.81755871 -31.848608 -215.1181 0 1012300 -215.11908 -215.11908 -3.085631 -4.7462106 -5.1358485 0.625166 -215.11908 0 1012400 -215.11917 -215.11917 -0.40016881 -1.1784834 -0.0011235935 -0.02089942 -215.11917 0 1012500 -215.11918 -215.11918 -0.36913555 0.25682152 -1.2235337 -0.14069451 -215.11918 0 1012600 -215.11918 -215.11918 -0.03213596 0.0380699 -0.1644665 0.029988721 -215.11918 0 1012700 -215.11918 -215.11918 0.019732574 0.011624656 0.0139801 0.033592966 -215.11918 0 1012800 -215.11918 -215.11918 0.0020588496 0.001449325 0.012072043 -0.0073448189 -215.11918 0 1012900 -215.11918 -215.11918 -0.0036813068 -0.0047512463 -0.0027501361 -0.0035425379 -215.11918 0 1013000 -215.11918 -215.11918 9.6749415e-07 5.0320724e-05 3.9635057e-05 -8.7053298e-05 -215.11918 0 1013100 -215.11918 -215.11918 2.8163564e-10 -1.2480732e-08 -9.1552816e-09 2.2480921e-08 -215.11918 0 1013200 -215.11918 -215.11918 1.259355e-09 1.7366477e-09 1.854534e-09 1.8688338e-10 -215.11918 0 1013300 -215.11918 -215.11918 -1.4326679e-09 -1.5607228e-09 -1.2622891e-09 -1.4749918e-09 -215.11918 0 1013400 -215.11918 -215.11918 2.6137582e-10 3.1775461e-10 -3.9828774e-11 5.0620163e-10 -215.11918 0 1013483 -215.11918 -215.11918 -2.4959719e-10 -2.3875096e-10 -1.6960056e-10 -3.4044004e-10 -215.11918 0 Loop time of 54.5264 on 1 procs for 1288 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.116293786 -215.119183584 -215.119183584 Force two-norm initial, final = 0.61057 1.55191e-12 Force max component initial, final = 0.568096 1.06023e-12 Final line search alpha, max atom move = 1 1.06023e-12 Iterations, force evaluations = 1288 2576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.363 | 49.363 | 49.363 | 0.0 | 90.53 Neigh | 2.0696 | 2.0696 | 2.0696 | 0.0 | 3.80 Comm | 0.93795 | 0.93795 | 0.93795 | 0.0 | 1.72 Output | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.00 Modify | 0.003561 | 0.003561 | 0.003561 | 0.0 | 0.01 Other | | 2.151 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 Neighbor list builds = 186 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013483 -215.18584 -215.18584 -28.595828 9.7314898 61.258632 -156.77761 -215.18584 0 1013500 -215.18756 -215.18756 -15.538539 -12.988429 -54.018142 20.390953 -215.18756 0 1013600 -215.18803 -215.18803 0.7211855 -4.9027574 4.7745741 2.2917397 -215.18803 0 1013700 -215.18805 -215.18805 -0.30275961 -0.63984769 -0.22753882 -0.040892328 -215.18805 0 1013800 -215.18805 -215.18805 -0.0052900548 -0.016418161 -0.044981136 0.045529132 -215.18805 0 1013900 -215.18805 -215.18805 -0.010992847 -0.033316135 -0.0099318521 0.010269446 -215.18805 0 1014000 -215.18805 -215.18805 -0.00040744008 -0.00044870847 -0.00028389534 -0.00048971644 -215.18805 0 1014099 -215.18805 -215.18805 5.5579026e-06 -5.5517964e-06 1.9921522e-05 2.3039826e-06 -215.18805 0 Loop time of 27.9122 on 1 procs for 616 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 = -215.185843915 -215.188050033 -215.188050033 Force two-norm initial, final = 0.535215 6.62291e-08 Force max component initial, final = 0.488 6.19859e-08 Final line search alpha, max atom move = 1 6.19859e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.938 | 24.938 | 24.938 | 0.0 | 89.35 Neigh | 1.4017 | 1.4017 | 1.4017 | 0.0 | 5.02 Comm | 0.39563 | 0.39563 | 0.39563 | 0.0 | 1.42 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.00 Modify | 0.054884 | 0.054884 | 0.054884 | 0.0 | 0.20 Other | | 1.121 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 114 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014099 -215.24161 -215.24161 -22.750538 -13.491086 69.869229 -124.62976 -215.24161 0 1014100 -215.24172 -215.24172 16.169895 5.1987795 24.794694 18.516211 -215.24172 0 1014200 -215.24302 -215.24302 3.3990112 2.878559 1.6471567 5.671318 -215.24302 0 1014300 -215.24304 -215.24304 -0.56730684 -0.62436414 -0.026904032 -1.0506523 -215.24304 0 1014400 -215.24304 -215.24304 0.48707172 0.44976411 0.67677739 0.33467365 -215.24304 0 1014500 -215.24304 -215.24304 -0.04970427 -0.045953966 -0.13094649 0.027787641 -215.24304 0 1014600 -215.24304 -215.24304 -0.1369243 -0.075334092 -0.25393755 -0.081501263 -215.24304 0 1014700 -215.24304 -215.24304 -0.062846461 -0.046893461 -0.13347556 -0.0081703609 -215.24304 0 1014800 -215.24304 -215.24304 -0.011969553 -0.006461682 -0.034379813 0.0049328361 -215.24304 0 1014849 -215.24304 -215.24304 0.00036221184 0.00033454081 0.00033899799 0.00041309673 -215.24304 0 Loop time of 33.2995 on 1 procs for 750 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.241607823 -215.243042859 -215.243042859 Force two-norm initial, final = 0.454467 2.45211e-06 Force max component initial, final = 0.387858 1.28588e-06 Final line search alpha, max atom move = 1 1.28588e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.235 | 30.235 | 30.235 | 0.0 | 90.80 Neigh | 1.2082 | 1.2082 | 1.2082 | 0.0 | 3.63 Comm | 0.61 | 0.61 | 0.61 | 0.0 | 1.83 Output | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.00 Modify | 0.0021021 | 0.0021021 | 0.0021021 | 0.0 | 0.01 Other | | 1.244 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74962 ave 74962 max 74962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74962 Ave neighs/atom = 646.224 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014849 -215.28097 -215.28097 -16.201455 -38.831968 77.196349 -86.968747 -215.28097 0 1014900 -215.28169 -215.28169 9.2093231 11.902001 3.8196047 11.906364 -215.28169 0 1015000 -215.28172 -215.28172 0.59258388 0.15277324 2.2898747 -0.66489631 -215.28172 0 1015100 -215.28172 -215.28172 0.59227317 0.36615853 1.1992037 0.21145732 -215.28172 0 1015200 -215.28172 -215.28172 0.037089749 0.02860999 0.032075913 0.050583345 -215.28172 0 1015300 -215.28172 -215.28172 0.020215274 0.014261198 0.029977144 0.016407479 -215.28172 0 1015400 -215.28172 -215.28172 0.00078539632 -0.0022311987 -2.7350479e-06 0.0045901227 -215.28172 0 1015500 -215.28172 -215.28172 -0.00018813112 -0.00048420991 -0.00018452545 0.000104342 -215.28172 0 1015600 -215.28172 -215.28172 -1.765371e-05 -2.5549366e-05 -9.1976091e-06 -1.8214156e-05 -215.28172 0 1015674 -215.28172 -215.28172 -3.3177321e-09 -5.2573014e-09 -4.6036334e-09 -9.2261576e-11 -215.28172 0 Loop time of 36.1708 on 1 procs for 825 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 = -215.280972051 -215.281723592 -215.281723592 Force two-norm initial, final = 0.386096 2.47335e-11 Force max component initial, final = 0.270615 1.63597e-11 Final line search alpha, max atom move = 1 1.63597e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.29 | 33.29 | 33.29 | 0.0 | 92.04 Neigh | 0.73951 | 0.73951 | 0.73951 | 0.0 | 2.04 Comm | 0.43036 | 0.43036 | 0.43036 | 0.0 | 1.19 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.00 Modify | 0.022657 | 0.022657 | 0.022657 | 0.0 | 0.06 Other | | 1.687 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74986 ave 74986 max 74986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74986 Ave neighs/atom = 646.431 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015674 -215.30308 -215.30308 -8.9543241 -61.077301 82.599015 -48.384687 -215.30308 0 1015700 -215.30336 -215.30336 -0.4706195 -0.3434871 0.17598147 -1.2443529 -215.30336 0 1015800 -215.30338 -215.30338 -0.81981912 -1.3453685 -0.33134639 -0.78274244 -215.30338 0 1015900 -215.30338 -215.30338 -0.022763977 -0.18468517 -0.17268846 0.28908169 -215.30338 0 1016000 -215.30338 -215.30338 0.0035175568 0.06846234 -0.00089618222 -0.057013487 -215.30338 0 1016100 -215.30338 -215.30338 0.00070043849 0.0017559274 -0.001455698 0.0018010861 -215.30338 0 1016200 -215.30338 -215.30338 5.9805695e-05 0.0010417532 0.0018381797 -0.0027005158 -215.30338 0 1016300 -215.30338 -215.30338 1.8354057e-06 -1.0165664e-05 1.1406046e-05 4.2658356e-06 -215.30338 0 1016399 -215.30338 -215.30338 -5.1741454e-08 -5.7841053e-07 1.3350875e-06 -9.1190138e-07 -215.30338 0 Loop time of 31.575 on 1 procs for 725 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 = -215.303082141 -215.303381494 -215.303381494 Force two-norm initial, final = 0.354916 5.4568e-09 Force max component initial, final = 0.256992 4.15215e-09 Final line search alpha, max atom move = 1 4.15215e-09 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.582 | 29.582 | 29.582 | 0.0 | 93.69 Neigh | 0.48686 | 0.48686 | 0.48686 | 0.0 | 1.54 Comm | 0.3863 | 0.3863 | 0.3863 | 0.0 | 1.22 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.002084 | 0.002084 | 0.002084 | 0.0 | 0.01 Other | | 1.117 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 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 : 1016399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016399 -215.309 -215.309 -2.5364102 -80.046072 85.289408 -12.852566 -215.309 0 1016400 -215.30909 -215.30909 3.5212968 4.3372627 -1.7680385 7.9946661 -215.30909 0 1016500 -215.30911 -215.30911 0.052341634 0.082621957 -0.077829988 0.15223293 -215.30911 0 1016600 -215.30911 -215.30911 -0.003518038 -0.019516463 0.0023476061 0.0066147428 -215.30911 0 1016700 -215.30911 -215.30911 -0.00059246285 -0.012653038 0.0031004796 0.0077751701 -215.30911 0 1016800 -215.30911 -215.30911 -0.000630321 -1.5932766e-05 -0.0012166876 -0.0006583426 -215.30911 0 1016900 -215.30911 -215.30911 -2.5835193e-05 5.0960159e-05 -9.4699481e-05 -3.3766257e-05 -215.30911 0 1017000 -215.30911 -215.30911 2.4121374e-07 -1.4268912e-07 3.0049334e-08 8.3628101e-07 -215.30911 0 1017100 -215.30911 -215.30911 6.9701344e-11 1.7525776e-10 -6.0603898e-09 6.0942361e-09 -215.30911 0 1017200 -215.30911 -215.30911 2.5722846e-09 1.0779496e-09 4.2503049e-09 2.3885994e-09 -215.30911 0 1017212 -215.30911 -215.30911 3.7177886e-10 4.4981479e-10 5.9592807e-10 6.9593706e-11 -215.30911 0 Loop time of 34.9023 on 1 procs for 813 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 = -215.308995068 -215.309114714 -215.309114714 Force two-norm initial, final = 0.366258 3.87767e-12 Force max component initial, final = 0.265348 1.85328e-12 Final line search alpha, max atom move = 1 1.85328e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.07 | 33.07 | 33.07 | 0.0 | 94.75 Neigh | 0.089649 | 0.089649 | 0.089649 | 0.0 | 0.26 Comm | 0.46654 | 0.46654 | 0.46654 | 0.0 | 1.34 Output | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.00 Modify | 0.018671 | 0.018671 | 0.018671 | 0.0 | 0.05 Other | | 1.257 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 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 : 1017212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017212 -215.30147 -215.30147 3.4897856 -91.219614 84.3719 17.317071 -215.30147 0 1017300 -215.30161 -215.30161 0.18158499 0.2900219 0.23190059 0.022832488 -215.30161 0 1017400 -215.30161 -215.30161 0.051761909 0.014028722 0.10064191 0.040615092 -215.30161 0 1017500 -215.30161 -215.30161 0.0093240021 0.035064894 0.0074311814 -0.014524069 -215.30161 0 1017600 -215.30161 -215.30161 0.0018862487 0.0033286562 0.00033932527 0.0019907647 -215.30161 0 1017700 -215.30161 -215.30161 8.7813957e-07 8.5630679e-07 8.865559e-07 8.9155601e-07 -215.30161 0 1017800 -215.30161 -215.30161 1.769091e-08 -9.8375768e-08 1.3129114e-07 2.0157364e-08 -215.30161 0 1017900 -215.30161 -215.30161 2.9136292e-09 3.0415073e-09 1.4946925e-09 4.2046879e-09 -215.30161 0 1017988 -215.30161 -215.30161 -1.7635876e-10 -8.1463067e-10 1.4692498e-09 -1.1836954e-09 -215.30161 0 Loop time of 33.312 on 1 procs for 776 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 = -215.301471197 -215.301610707 -215.301610707 Force two-norm initial, final = 0.390521 6.62286e-12 Force max component initial, final = 0.283794 4.56935e-12 Final line search alpha, max atom move = 1 4.56935e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.17 | 31.17 | 31.17 | 0.0 | 93.57 Neigh | 0.25671 | 0.25671 | 0.25671 | 0.0 | 0.77 Comm | 0.53487 | 0.53487 | 0.53487 | 0.0 | 1.61 Output | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.00 Modify | 0.0021234 | 0.0021234 | 0.0021234 | 0.0 | 0.01 Other | | 1.348 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74406 ave 74406 max 74406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74406 Ave neighs/atom = 641.431 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 : 1017988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017988 -215.28434 -215.28434 7.0673388 -97.197968 80.056135 38.343848 -215.28434 0 1018000 -215.28455 -215.28455 2.0897617 2.6552505 -1.7365002 5.3505349 -215.28455 0 1018100 -215.28458 -215.28458 0.20531938 0.72034912 0.85607327 -0.96046425 -215.28458 0 1018200 -215.28458 -215.28458 0.27277273 0.053077983 -0.19943203 0.96467224 -215.28458 0 1018300 -215.28458 -215.28458 -0.0066658176 0.23698729 0.050678024 -0.30766276 -215.28458 0 1018400 -215.28458 -215.28458 0.019104045 0.015683413 0.039412631 0.0022160901 -215.28458 0 1018500 -215.28458 -215.28458 -0.0094590514 0.032093586 -0.0047436455 -0.055727095 -215.28458 0 1018600 -215.28458 -215.28458 -0.0010041665 -0.0014705306 -0.0004360784 -0.0011058906 -215.28458 0 1018700 -215.28458 -215.28458 -3.9742964e-05 -4.0649044e-05 -4.0447124e-05 -3.8132723e-05 -215.28458 0 1018800 -215.28458 -215.28458 2.8309234e-09 5.4413251e-09 5.2177905e-09 -2.1663454e-09 -215.28458 0 1018890 -215.28458 -215.28458 -2.70049e-08 -2.0013672e-08 -1.4867674e-08 -4.6133353e-08 -215.28458 0 Loop time of 39.3557 on 1 procs for 902 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 = -215.284340243 -215.284583716 -215.284583716 Force two-norm initial, final = 0.410395 1.67153e-10 Force max component initial, final = 0.302399 1.43518e-10 Final line search alpha, max atom move = 1 1.43518e-10 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.088 | 36.088 | 36.088 | 0.0 | 91.70 Neigh | 0.70367 | 0.70367 | 0.70367 | 0.0 | 1.79 Comm | 0.75433 | 0.75433 | 0.75433 | 0.0 | 1.92 Output | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.00 Modify | 0.023111 | 0.023111 | 0.023111 | 0.0 | 0.06 Other | | 1.786 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74190 ave 74190 max 74190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74190 Ave neighs/atom = 639.569 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018890 -215.26177 -215.26177 9.7986608 -94.768713 72.144371 52.020324 -215.26177 0 1018900 -215.26204 -215.26204 5.6540456 -7.7017403 24.989483 -0.3256062 -215.26204 0 1019000 -215.26209 -215.26209 -0.87460881 -1.1030193 -0.86208364 -0.65872351 -215.26209 0 1019100 -215.26209 -215.26209 -0.36592159 0.005030679 -0.28378769 -0.81900776 -215.26209 0 1019200 -215.2621 -215.2621 -0.088893841 -0.13764029 -0.39963038 0.27058915 -215.2621 0 1019300 -215.2621 -215.2621 0.031258289 0.057587888 0.058038642 -0.021851665 -215.2621 0 1019400 -215.2621 -215.2621 0.022909109 -0.0056890744 0.03405896 0.040357442 -215.2621 0 1019500 -215.2621 -215.2621 0.016736512 0.022556051 0.01644236 0.011211126 -215.2621 0 1019600 -215.2621 -215.2621 -0.0051432551 -0.0057428445 -0.0056646183 -0.0040223027 -215.2621 0 1019700 -215.2621 -215.2621 0.0001217693 9.7774298e-05 0.00015581378 0.00011171984 -215.2621 0 1019800 -215.2621 -215.2621 1.1123633e-09 2.2964555e-08 -2.2752918e-08 3.1254525e-09 -215.2621 0 1019877 -215.2621 -215.2621 7.560219e-09 -1.8252991e-08 3.5874495e-08 5.0591525e-09 -215.2621 0 Loop time of 42.7996 on 1 procs for 987 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 = -215.261768375 -215.262096925 -215.262096925 Force two-norm initial, final = 0.405894 1.32073e-10 Force max component initial, final = 0.294853 1.11588e-10 Final line search alpha, max atom move = 1 1.11588e-10 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.43 | 39.43 | 39.43 | 0.0 | 92.13 Neigh | 0.57825 | 0.57825 | 0.57825 | 0.0 | 1.35 Comm | 0.67306 | 0.67306 | 0.67306 | 0.0 | 1.57 Output | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.00 Modify | 0.0030026 | 0.0030026 | 0.0030026 | 0.0 | 0.01 Other | | 2.114 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 Neighbor list builds = 49 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019877 -215.23767 -215.23767 10.199956 -86.656217 62.218152 55.037932 -215.23767 0 1019900 -215.23797 -215.23797 14.595747 15.170415 10.837555 17.779271 -215.23797 0 1020000 -215.238 -215.238 0.31758325 0.4273613 0.43604274 0.089345723 -215.238 0 1020100 -215.238 -215.238 0.041528274 0.08424186 -0.095055268 0.13539823 -215.238 0 1020200 -215.238 -215.238 -0.034565957 -0.030550374 -0.035271181 -0.037876316 -215.238 0 1020300 -215.238 -215.238 0.0022541381 0.0024089109 0.0022507046 0.0021027989 -215.238 0 1020400 -215.238 -215.238 0.000131184 -0.00012309994 0.00030643927 0.00021021267 -215.238 0 1020500 -215.238 -215.238 8.4907971e-06 -1.331887e-05 1.9763701e-06 3.6814892e-05 -215.238 0 1020600 -215.238 -215.238 -2.7880239e-09 -2.1973799e-08 -1.9227176e-08 3.2836904e-08 -215.238 0 1020700 -215.238 -215.238 -6.4952008e-10 -6.283272e-10 1.4488209e-09 -2.769054e-09 -215.238 0 1020756 -215.238 -215.238 7.8957387e-10 -1.3373781e-10 2.0315176e-09 4.7094183e-10 -215.238 0 Loop time of 37.9665 on 1 procs for 879 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 = -215.237665654 -215.238003523 -215.238003523 Force two-norm initial, final = 0.375384 6.95759e-12 Force max component initial, final = 0.269629 6.31976e-12 Final line search alpha, max atom move = 1 6.31976e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.268 | 35.268 | 35.268 | 0.0 | 92.89 Neigh | 0.30272 | 0.30272 | 0.30272 | 0.0 | 0.80 Comm | 0.61621 | 0.61621 | 0.61621 | 0.0 | 1.62 Output | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.00 Modify | 0.0024951 | 0.0024951 | 0.0024951 | 0.0 | 0.01 Other | | 1.777 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73906 ave 73906 max 73906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73906 Ave neighs/atom = 637.121 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 : 1020756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020756 -215.21536 -215.21536 9.8025749 -72.170626 50.309675 51.268676 -215.21536 0 1020800 -215.21562 -215.21562 0.65832313 1.6288794 -0.55278014 0.89887018 -215.21562 0 1020900 -215.21563 -215.21563 0.26755808 -0.26720873 0.7340874 0.33579558 -215.21563 0 1021000 -215.21563 -215.21563 0.060851927 0.049071814 0.39888624 -0.26540228 -215.21563 0 1021100 -215.21563 -215.21563 0.087851745 0.20251701 -0.13495922 0.19599745 -215.21563 0 1021200 -215.21563 -215.21563 -0.025081443 -0.04612045 -0.05563984 0.026515961 -215.21563 0 1021300 -215.21563 -215.21563 0.087574171 0.11728779 0.045594454 0.099840272 -215.21563 0 1021400 -215.21563 -215.21563 -0.030930004 -0.011469742 0.008015105 -0.089335374 -215.21563 0 1021500 -215.21563 -215.21563 0.004437706 -0.0020899039 0.0055541879 0.0098488341 -215.21563 0 1021600 -215.21563 -215.21563 0.00093284145 0.0012516317 0.0011715612 0.00037533147 -215.21563 0 1021700 -215.21563 -215.21563 2.9698726e-07 2.7309581e-06 1.8305921e-06 -3.6705884e-06 -215.21563 0 1021800 -215.21563 -215.21563 4.0250838e-08 3.1239765e-07 2.3214338e-07 -4.2378851e-07 -215.21563 0 1021900 -215.21563 -215.21563 4.3089129e-09 5.4363609e-09 1.3134539e-08 -5.6441609e-09 -215.21563 0 1021931 -215.21563 -215.21563 -1.2889963e-09 -3.9240815e-09 -1.3506203e-09 1.4077129e-09 -215.21563 0 Loop time of 50.9131 on 1 procs for 1175 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 = -215.215355326 -215.215632005 -215.215632005 Force two-norm initial, final = 0.318756 1.51687e-11 Force max component initial, final = 0.224571 1.22147e-11 Final line search alpha, max atom move = 1 1.22147e-11 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.428 | 47.428 | 47.428 | 0.0 | 93.16 Neigh | 0.47719 | 0.47719 | 0.47719 | 0.0 | 0.94 Comm | 0.78749 | 0.78749 | 0.78749 | 0.0 | 1.55 Output | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.00 Modify | 0.0033565 | 0.0033565 | 0.0033565 | 0.0 | 0.01 Other | | 2.216 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74118 ave 74118 max 74118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74118 Ave neighs/atom = 638.948 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 : 1021931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021931 -215.19746 -215.19746 7.9817941 -54.17979 36.973816 41.151356 -215.19746 0 1022000 -215.19762 -215.19762 5.0412803 5.0204753 5.8926703 4.2106954 -215.19762 0 1022100 -215.19763 -215.19763 0.31672901 0.5300367 0.58482713 -0.16467679 -215.19763 0 1022200 -215.19763 -215.19763 -0.079054714 -0.072749022 -0.031460584 -0.13295453 -215.19763 0 1022300 -215.19763 -215.19763 -0.0066229443 0.030529562 -0.031607717 -0.018790678 -215.19763 0 1022400 -215.19763 -215.19763 -0.001712242 0.0048367969 -0.0017738775 -0.0081996454 -215.19763 0 1022500 -215.19763 -215.19763 -0.00016492524 -0.00025494345 4.4696541e-05 -0.00028452882 -215.19763 0 1022600 -215.19763 -215.19763 -5.1007591e-05 -2.3736034e-05 1.2704859e-05 -0.0001419916 -215.19763 0 1022700 -215.19763 -215.19763 2.7771376e-08 -2.6483422e-07 -8.5124752e-08 4.332731e-07 -215.19763 0 1022754 -215.19763 -215.19763 4.2399198e-08 7.9764899e-08 4.8923263e-08 -1.4905685e-09 -215.19763 0 Loop time of 35.6353 on 1 procs for 823 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 = -215.197457642 -215.197632126 -215.197632126 Force two-norm initial, final = 0.242595 2.91796e-10 Force max component initial, final = 0.1686 2.48282e-10 Final line search alpha, max atom move = 1 2.48282e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.029 | 33.029 | 33.029 | 0.0 | 92.69 Neigh | 0.54548 | 0.54548 | 0.54548 | 0.0 | 1.53 Comm | 0.49365 | 0.49365 | 0.49365 | 0.0 | 1.39 Output | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.00 Modify | 0.0023212 | 0.0023212 | 0.0023212 | 0.0 | 0.01 Other | | 1.564 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74126 ave 74126 max 74126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74126 Ave neighs/atom = 639.017 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 : 1022754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022754 -215.18582 -215.18582 4.980834 -34.41955 22.805866 26.556187 -215.18582 0 1022800 -215.18589 -215.18589 0.90327689 2.0835212 0.50642797 0.11988152 -215.18589 0 1022900 -215.1859 -215.1859 0.081953822 0.5386228 -0.22432159 -0.068439743 -215.1859 0 1023000 -215.1859 -215.1859 -0.0048204713 -0.015250869 0.064274724 -0.063485269 -215.1859 0 1023100 -215.1859 -215.1859 0.10252376 0.014662289 0.044363394 0.2485456 -215.1859 0 1023200 -215.1859 -215.1859 -0.0024070978 -0.0017043247 -4.1748625e-05 -0.0054752202 -215.1859 0 1023300 -215.1859 -215.1859 0.0011705578 0.0059895245 -0.0010595542 -0.001418297 -215.1859 0 1023400 -215.1859 -215.1859 6.1246657e-06 7.4674643e-06 -5.1084927e-06 1.6015025e-05 -215.1859 0 1023500 -215.1859 -215.1859 -3.8756711e-07 4.1386991e-07 -9.7930227e-08 -1.478641e-06 -215.1859 0 1023600 -215.1859 -215.1859 -1.8224744e-08 -2.3087555e-08 -9.4742442e-09 -2.2112434e-08 -215.1859 0 1023700 -215.1859 -215.1859 -3.4257389e-09 -5.4291497e-09 -1.8042657e-09 -3.0438013e-09 -215.1859 0 1023763 -215.1859 -215.1859 1.9418729e-10 3.958247e-10 5.546431e-11 1.3127284e-10 -215.1859 0 Loop time of 40.8784 on 1 procs for 1009 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.185824229 -215.185898243 -215.185898243 Force two-norm initial, final = 0.153889 3.26703e-12 Force max component initial, final = 0.107114 1.23201e-12 Final line search alpha, max atom move = 1 1.23201e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.775 | 38.775 | 38.775 | 0.0 | 94.85 Neigh | 0.24373 | 0.24373 | 0.24373 | 0.0 | 0.60 Comm | 0.54183 | 0.54183 | 0.54183 | 0.0 | 1.33 Output | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.00 Modify | 0.0027847 | 0.0027847 | 0.0027847 | 0.0 | 0.01 Other | | 1.314 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 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 : 1023763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023763 -215.18153 -215.18153 1.5584669 -13.016862 8.0441801 9.6480825 -215.18153 0 1023800 -215.18155 -215.18155 0.99884425 0.52167659 0.10287467 2.3719815 -215.18155 0 1023900 -215.18155 -215.18155 0.1196897 -0.18127399 0.40116594 0.13917716 -215.18155 0 1024000 -215.18155 -215.18155 0.027055866 0.082714477 0.0089446181 -0.010491498 -215.18155 0 1024100 -215.18155 -215.18155 0.0011827752 -0.0011988884 0.0031989203 0.0015482938 -215.18155 0 1024200 -215.18155 -215.18155 -9.7291059e-05 -7.1006248e-05 -8.438788e-05 -0.00013647905 -215.18155 0 1024300 -215.18155 -215.18155 1.0339073e-07 -2.5953195e-08 -2.9419499e-09 3.3906734e-07 -215.18155 0 1024400 -215.18155 -215.18155 4.3519941e-09 3.8919911e-09 8.7728669e-09 3.911243e-10 -215.18155 0 1024445 -215.18155 -215.18155 -9.9931184e-10 2.1135112e-10 -1.8667298e-10 -3.0226137e-09 -215.18155 0 Loop time of 27.554 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.181534419 -215.181546619 -215.181546619 Force two-norm initial, final = 0.0568009 1.13892e-11 Force max component initial, final = 0.0405099 9.40654e-12 Final line search alpha, max atom move = 1 9.40654e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.816 | 25.816 | 25.816 | 0.0 | 93.69 Neigh | 0.097478 | 0.097478 | 0.097478 | 0.0 | 0.35 Comm | 0.44631 | 0.44631 | 0.44631 | 0.0 | 1.62 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.018164 | 0.018164 | 0.018164 | 0.0 | 0.07 Other | | 1.176 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73894 ave 73894 max 73894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73894 Ave neighs/atom = 637.017 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 : 1024445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024445 -215.18497 -215.18497 -1.0726581 10.085606 -6.4925621 -6.8110181 -215.18497 0 1024500 -215.18498 -215.18498 -0.19539973 0.066895886 -0.36859474 -0.28450034 -215.18498 0 1024600 -215.18498 -215.18498 -0.050223416 0.0062101526 -0.15764021 0.00075981245 -215.18498 0 1024700 -215.18498 -215.18498 0.035342334 -0.077975371 0.11287249 0.071129884 -215.18498 0 1024800 -215.18498 -215.18498 -0.0024393247 -0.0093718098 -0.017074847 0.019128683 -215.18498 0 1024900 -215.18498 -215.18498 -0.00021680901 -0.00013830992 -0.00026420437 -0.00024791274 -215.18498 0 1025000 -215.18498 -215.18498 -1.1996815e-05 -2.6305328e-05 -2.0027261e-05 1.0342143e-05 -215.18498 0 1025100 -215.18498 -215.18498 -2.5687101e-07 9.3444361e-07 -5.8253514e-06 4.1202947e-06 -215.18498 0 1025200 -215.18498 -215.18498 -2.6408038e-08 -3.7915694e-08 -1.3979096e-07 9.8482534e-08 -215.18498 0 1025237 -215.18498 -215.18498 1.7185016e-09 -1.4571845e-08 2.7669152e-08 -7.9418025e-09 -215.18498 0 Loop time of 31.984 on 1 procs for 792 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.184967549 -215.184975503 -215.184975503 Force two-norm initial, final = 0.0433737 1.90499e-10 Force max component initial, final = 0.0313878 8.61119e-11 Final line search alpha, max atom move = 1 8.61119e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.83 | 29.83 | 29.83 | 0.0 | 93.27 Neigh | 0.089546 | 0.089546 | 0.089546 | 0.0 | 0.28 Comm | 0.57292 | 0.57292 | 0.57292 | 0.0 | 1.79 Output | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.00 Modify | 0.0021608 | 0.0021608 | 0.0021608 | 0.0 | 0.01 Other | | 1.489 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74118 ave 74118 max 74118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74118 Ave neighs/atom = 638.948 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 : 1025237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025237 -215.19581 -215.19581 -5.5839836 30.770834 -21.116555 -26.40623 -215.19581 0 1025300 -215.19588 -215.19588 0.29716929 0.11141904 0.22659572 0.55349312 -215.19588 0 1025400 -215.19588 -215.19588 -0.097213754 -0.22568009 -0.039575365 -0.026385812 -215.19588 0 1025500 -215.19588 -215.19588 -0.15703418 -0.33383661 -0.098553648 -0.038712278 -215.19588 0 1025600 -215.19588 -215.19588 0.13618131 0.12739516 -0.22611615 0.50726491 -215.19588 0 1025700 -215.19588 -215.19588 0.0018483099 0.0043638073 0.013068941 -0.011887818 -215.19588 0 1025800 -215.19588 -215.19588 7.2033272e-05 -0.00032845561 0.00011741915 0.00042713628 -215.19588 0 1025900 -215.19588 -215.19588 1.5440924e-06 2.1562653e-06 1.9638268e-06 5.121852e-07 -215.19588 0 1026000 -215.19588 -215.19588 -1.361833e-07 -1.0242305e-07 -9.7404553e-08 -2.0872229e-07 -215.19588 0 1026083 -215.19588 -215.19588 -7.7571174e-10 -4.3669172e-09 9.4075271e-09 -7.3677452e-09 -215.19588 0 Loop time of 34.3701 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.195813632 -215.195877872 -215.195877872 Force two-norm initial, final = 0.143287 4.29492e-11 Force max component initial, final = 0.0957625 2.92787e-11 Final line search alpha, max atom move = 1 2.92787e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.116 | 32.116 | 32.116 | 0.0 | 93.44 Neigh | 0.3009 | 0.3009 | 0.3009 | 0.0 | 0.88 Comm | 0.52402 | 0.52402 | 0.52402 | 0.0 | 1.52 Output | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.00 Modify | 0.0023255 | 0.0023255 | 0.0023255 | 0.0 | 0.01 Other | | 1.427 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74158 ave 74158 max 74158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74158 Ave neighs/atom = 639.293 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026083 -215.21305 -215.21305 -7.6268615 51.062714 -35.062424 -38.880875 -215.21305 0 1026100 -215.21318 -215.21318 -2.2237822 0.47298619 0.0031887659 -7.1475217 -215.21318 0 1026200 -215.2132 -215.2132 -0.18820815 -0.58718435 0.0014917112 0.021068199 -215.2132 0 1026300 -215.2132 -215.2132 -0.057074265 -0.21416332 -0.0082075512 0.05114808 -215.2132 0 1026400 -215.2132 -215.2132 -0.092542618 -0.12399578 -0.042411092 -0.11122098 -215.2132 0 1026500 -215.2132 -215.2132 -0.00067994418 -0.0021438086 1.3615898e-05 9.0360148e-05 -215.2132 0 1026600 -215.2132 -215.2132 -4.6417084e-05 -0.0001154633 -0.00021478512 0.00019099716 -215.2132 0 1026700 -215.2132 -215.2132 -7.9848091e-06 2.2574556e-05 -2.5317242e-05 -2.1211741e-05 -215.2132 0 1026800 -215.2132 -215.2132 -4.0933118e-09 2.6114986e-08 -4.0693352e-08 2.2984312e-09 -215.2132 0 1026813 -215.2132 -215.2132 -1.8179418e-08 5.1629427e-07 -7.0338647e-07 1.3255394e-07 -215.2132 0 Loop time of 29.909 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.213045443 -215.213202602 -215.213202602 Force two-norm initial, final = 0.229132 2.80296e-09 Force max component initial, final = 0.158908 2.18915e-09 Final line search alpha, max atom move = 1 2.18915e-09 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.737 | 27.737 | 27.737 | 0.0 | 92.74 Neigh | 0.45755 | 0.45755 | 0.45755 | 0.0 | 1.53 Comm | 0.36252 | 0.36252 | 0.36252 | 0.0 | 1.21 Output | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.00 Modify | 0.001997 | 0.001997 | 0.001997 | 0.0 | 0.01 Other | | 1.35 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 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 : 1026813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026813 -215.23488 -215.23488 -9.2278744 69.033815 -47.99155 -48.725888 -215.23488 0 1026900 -215.23513 -215.23513 0.23850784 0.077961731 0.44190878 0.19565301 -215.23513 0 1027000 -215.23514 -215.23514 -0.20019665 -0.34798721 0.035447541 -0.28805027 -215.23514 0 1027100 -215.23514 -215.23514 -0.00074586175 0.038671826 0.18067682 -0.22158623 -215.23514 0 1027200 -215.23514 -215.23514 -3.4198567e-05 -0.00010981477 6.3169097e-06 9.0216055e-07 -215.23514 0 1027300 -215.23514 -215.23514 -4.1784914e-06 -2.5142211e-05 -3.2809e-05 4.5415736e-05 -215.23514 0 1027400 -215.23514 -215.23514 -1.4713446e-06 -4.1405797e-06 -1.2359446e-06 9.6249063e-07 -215.23514 0 1027500 -215.23514 -215.23514 1.0069199e-08 1.1363348e-08 5.5603326e-09 1.3283917e-08 -215.23514 0 1027600 -215.23514 -215.23514 -2.9339001e-10 5.1837427e-10 -4.6908526e-10 -9.2945904e-10 -215.23514 0 1027628 -215.23514 -215.23514 2.2773805e-09 3.31576e-09 1.9983131e-09 1.5180683e-09 -215.23514 0 Loop time of 33.3512 on 1 procs for 815 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.234879371 -215.235136713 -215.235136713 Force two-norm initial, final = 0.304233 1.30988e-11 Force max component initial, final = 0.214824 1.03147e-11 Final line search alpha, max atom move = 1 1.03147e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.797 | 30.797 | 30.797 | 0.0 | 92.34 Neigh | 0.54858 | 0.54858 | 0.54858 | 0.0 | 1.64 Comm | 0.58865 | 0.58865 | 0.58865 | 0.0 | 1.77 Output | 0.020883 | 0.020883 | 0.020883 | 0.0 | 0.06 Modify | 0.022677 | 0.022677 | 0.022677 | 0.0 | 0.07 Other | | 1.373 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 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 : 1027628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027628 -215.2588 -215.2588 -10.336464 82.731531 -60.124243 -53.616681 -215.2588 0 1027700 -215.25912 -215.25912 -0.47369379 -0.96401184 -0.71014217 0.25307264 -215.25912 0 1027800 -215.25913 -215.25913 -0.069356279 -0.010567281 -0.021933168 -0.17556839 -215.25913 0 1027900 -215.25913 -215.25913 -0.073243968 -0.055187905 0.059905726 -0.22444973 -215.25913 0 1028000 -215.25913 -215.25913 -0.021948247 -0.028014525 -0.016084654 -0.021745561 -215.25913 0 1028098 -215.25913 -215.25913 9.1428173e-09 7.1475163e-07 -9.9393481e-07 3.0661163e-07 -215.25913 0 Loop time of 19.3746 on 1 procs for 470 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.25880349 -215.259128666 -215.259128666 Force two-norm initial, final = 0.361161 8.7599e-09 Force max component initial, final = 0.257434 3.0934e-09 Final line search alpha, max atom move = 0.5 1.5467e-09 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.931 | 17.931 | 17.931 | 0.0 | 92.55 Neigh | 0.45874 | 0.45874 | 0.45874 | 0.0 | 2.37 Comm | 0.30454 | 0.30454 | 0.30454 | 0.0 | 1.57 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.01 Other | | 0.6789 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74166 ave 74166 max 74166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74166 Ave neighs/atom = 639.362 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 : 1028098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028098 -215.28158 -215.28158 -9.7627589 91.806521 -70.313448 -50.781349 -215.28158 0 1028100 -215.28169 -215.28169 -5.896037 -6.0839889 -7.5359103 -4.0682119 -215.28169 0 1028200 -215.2819 -215.2819 0.16274906 0.094759148 0.18585188 0.20763617 -215.2819 0 1028300 -215.28191 -215.28191 0.20091247 0.24367222 0.27583212 0.083233059 -215.28191 0 1028400 -215.28191 -215.28191 0.21351869 0.16120279 0.17940026 0.29995303 -215.28191 0 1028500 -215.28191 -215.28191 0.02363679 0.0047800724 0.16805487 -0.10192457 -215.28191 0 1028600 -215.28191 -215.28191 -0.0013207829 -0.0025184948 -5.0133776e-05 -0.0013937202 -215.28191 0 1028700 -215.28191 -215.28191 4.2930622e-07 -2.4201209e-05 2.3877537e-05 1.6115909e-06 -215.28191 0 1028800 -215.28191 -215.28191 1.0303557e-07 1.5034619e-08 1.8075306e-07 1.1331904e-07 -215.28191 0 1028812 -215.28191 -215.28191 1.6822889e-09 1.168431e-07 3.8227057e-08 -1.5002329e-07 -215.28191 0 Loop time of 29.3383 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.281583051 -215.281906923 -215.281906923 Force two-norm initial, final = 0.394498 8.43443e-10 Force max component initial, final = 0.285654 4.66837e-10 Final line search alpha, max atom move = 1 4.66837e-10 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.826 | 26.826 | 26.826 | 0.0 | 91.44 Neigh | 0.57413 | 0.57413 | 0.57413 | 0.0 | 1.96 Comm | 0.48485 | 0.48485 | 0.48485 | 0.0 | 1.65 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.00 Modify | 0.022283 | 0.022283 | 0.022283 | 0.0 | 0.08 Other | | 1.431 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74122 ave 74122 max 74122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74122 Ave neighs/atom = 638.983 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 : 1028812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028812 -215.29943 -215.29943 -7.3757225 95.111906 -78.051405 -39.187669 -215.29943 0 1028900 -215.29967 -215.29967 0.80525249 1.557463 0.1345963 0.7236982 -215.29967 0 1029000 -215.29967 -215.29967 -0.56116083 -0.2193166 -0.95679088 -0.50737499 -215.29967 0 1029100 -215.29967 -215.29967 0.29065795 0.58530023 0.24776427 0.038909353 -215.29967 0 1029200 -215.29967 -215.29967 0.017630581 -0.21062002 -0.018422456 0.28193422 -215.29967 0 1029248 -215.29967 -215.29967 -0.0083365041 -0.018514001 -0.01163657 0.0051410595 -215.29967 0 Loop time of 18.0888 on 1 procs for 436 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.299425646 -215.299674562 -215.299674562 Force two-norm initial, final = 0.402674 9.00151e-05 Force max component initial, final = 0.295922 5.75757e-05 Final line search alpha, max atom move = 1 5.75757e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.546 | 16.546 | 16.546 | 0.0 | 91.47 Neigh | 0.44216 | 0.44216 | 0.44216 | 0.0 | 2.44 Comm | 0.21235 | 0.21235 | 0.21235 | 0.0 | 1.17 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0011637 | 0.0011637 | 0.0011637 | 0.0 | 0.01 Other | | 0.8869 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74294 ave 74294 max 74294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74294 Ave neighs/atom = 640.466 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 : 1029248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029248 -215.30827 -215.30827 -3.3802837 92.272307 -83.315375 -19.097783 -215.30827 0 1029300 -215.30841 -215.30841 -0.31313456 -0.76440244 -0.25487284 0.079871598 -215.30841 0 1029400 -215.30841 -215.30841 -0.50994614 -0.46188039 -0.35642762 -0.71153041 -215.30841 0 1029500 -215.30841 -215.30841 -0.22823822 -0.14235222 -0.09035534 -0.45200711 -215.30841 0 1029600 -215.30841 -215.30841 -0.33297346 -1.4980584 -0.18073087 0.67986889 -215.30841 0 1029700 -215.30841 -215.30841 0.0023736772 -0.0013429127 0.089576003 -0.081112058 -215.30841 0 1029800 -215.30841 -215.30841 0.00018430643 -7.7699984e-05 0.0003496074 0.00028101188 -215.30841 0 1029900 -215.30841 -215.30841 0.0005808652 0.00088480634 0.00057377051 0.00028401876 -215.30841 0 1030000 -215.30841 -215.30841 -1.6888751e-06 -8.5902947e-07 -2.5258322e-06 -1.6817635e-06 -215.30841 0 1030019 -215.30841 -215.30841 5.5552574e-08 6.5935133e-08 4.389405e-08 5.682854e-08 -215.30841 0 Loop time of 31.3346 on 1 procs for 771 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 = -215.308266111 -215.30841449 -215.30841449 Force two-norm initial, final = 0.391573 1.41536e-09 Force max component initial, final = 0.287074 4.13979e-10 Final line search alpha, max atom move = 0.5 2.06989e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.75 | 29.75 | 29.75 | 0.0 | 94.94 Neigh | 0.13855 | 0.13855 | 0.13855 | 0.0 | 0.44 Comm | 0.37975 | 0.37975 | 0.37975 | 0.0 | 1.21 Output | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.00 Modify | 0.0224 | 0.0224 | 0.0224 | 0.0 | 0.07 Other | | 1.043 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74686 ave 74686 max 74686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74686 Ave neighs/atom = 643.845 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 : 1030019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030019 -215.30424 -215.30424 1.299179 80.899186 -86.026748 9.0250992 -215.30424 0 1030100 -215.30436 -215.30436 -0.011075794 0.14064516 -0.2494156 0.075543058 -215.30436 0 1030200 -215.30436 -215.30436 0.01430466 -0.080532015 0.056414491 0.067031504 -215.30436 0 1030300 -215.30436 -215.30436 -0.0081358768 0.04471112 -0.013359956 -0.055758794 -215.30436 0 1030400 -215.30436 -215.30436 0.032715493 0.10613414 -0.0059402258 -0.0020474334 -215.30436 0 1030500 -215.30436 -215.30436 -0.001438723 -0.00057589464 -0.011171119 0.0074308447 -215.30436 0 1030600 -215.30436 -215.30436 0.00047203977 0.00080259045 0.00038723031 0.00022629856 -215.30436 0 1030700 -215.30436 -215.30436 -0.00023007814 -0.00011042502 -0.00016830929 -0.0004115001 -215.30436 0 1030706 -215.30436 -215.30436 -0.0012466816 -0.0012741939 -0.00075881889 -0.0017070321 -215.30436 0 Loop time of 27.9022 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 = -215.304243126 -215.304356821 -215.304356821 Force two-norm initial, final = 0.368572 7.2027e-06 Force max component initial, final = 0.267637 5.31064e-06 Final line search alpha, max atom move = 1 5.31064e-06 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.224 | 26.224 | 26.224 | 0.0 | 93.98 Neigh | 0.10118 | 0.10118 | 0.10118 | 0.0 | 0.36 Comm | 0.50477 | 0.50477 | 0.50477 | 0.0 | 1.81 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.0017853 | 0.0017853 | 0.0017853 | 0.0 | 0.01 Other | | 1.07 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 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 : 1030706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030706 -215.28439 -215.28439 8.693108 65.404598 -84.645423 45.320149 -215.28439 0 1030800 -215.28466 -215.28466 -0.13670101 0.42729846 -0.22703402 -0.61036746 -215.28466 0 1030900 -215.28466 -215.28466 -0.043139318 -0.18177845 -0.045130845 0.097491336 -215.28466 0 1031000 -215.28466 -215.28466 0.074737822 0.063967578 -0.099890881 0.26013677 -215.28466 0 1031100 -215.28466 -215.28466 -0.030226757 -0.0012797908 -0.041977247 -0.047423232 -215.28466 0 1031200 -215.28466 -215.28466 7.0714748e-05 0.00028299041 -2.3861855e-05 -4.6984311e-05 -215.28466 0 1031300 -215.28466 -215.28466 2.9002873e-07 2.1460531e-07 2.2190033e-07 4.3358055e-07 -215.28466 0 1031341 -215.28466 -215.28466 -2.6861209e-08 -4.5664505e-08 -3.7709121e-08 2.7899999e-09 -215.28466 0 Loop time of 26.044 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.284392175 -215.28466439 -215.28466439 Force two-norm initial, final = 0.362832 3.15267e-10 Force max component initial, final = 0.263342 1.42034e-10 Final line search alpha, max atom move = 1 1.42034e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.669 | 23.669 | 23.669 | 0.0 | 90.88 Neigh | 0.51534 | 0.51534 | 0.51534 | 0.0 | 1.98 Comm | 0.62916 | 0.62916 | 0.62916 | 0.0 | 2.42 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.00 Modify | 0.0017071 | 0.0017071 | 0.0017071 | 0.0 | 0.01 Other | | 1.228 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031341 -215.24729 -215.24729 15.896329 43.305427 -80.534166 84.917724 -215.24729 0 1031400 -215.24792 -215.24792 -4.021941 -25.185706 3.815404 9.3044793 -215.24792 0 1031500 -215.24799 -215.24799 -0.75609192 -1.3391722 1.0136363 -1.9427398 -215.24799 0 1031600 -215.24799 -215.24799 0.17047472 0.47774196 0.24164475 -0.20796254 -215.24799 0 1031700 -215.24799 -215.24799 0.16560803 0.274805 -0.12978066 0.35179976 -215.24799 0 1031800 -215.24799 -215.24799 0.094783406 0.077424531 0.13874616 0.068179522 -215.24799 0 1031900 -215.24799 -215.24799 0.0013306826 -0.0075342486 0.010114316 0.0014119805 -215.24799 0 1032000 -215.24799 -215.24799 0.00022833043 0.000668035 -0.00020900461 0.0002259609 -215.24799 0 1032035 -215.24799 -215.24799 -8.296729e-05 -7.0498247e-05 -0.00010322622 -7.5177407e-05 -215.24799 0 Loop time of 29.199 on 1 procs for 694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.247286598 -215.247990376 -215.247990376 Force two-norm initial, final = 0.392654 1.85551e-06 Force max component initial, final = 0.264202 5.49126e-07 Final line search alpha, max atom move = 1 5.49126e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.339 | 26.339 | 26.339 | 0.0 | 90.20 Neigh | 1.2822 | 1.2822 | 1.2822 | 0.0 | 4.39 Comm | 0.50121 | 0.50121 | 0.50121 | 0.0 | 1.72 Output | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.00 Modify | 0.018105 | 0.018105 | 0.018105 | 0.0 | 0.06 Other | | 1.058 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 97 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032035 -215.19342 -215.19342 23.256787 18.492584 -73.898471 125.17625 -215.19342 0 1032100 -215.19476 -215.19476 0.59953608 0.86443844 -0.30293479 1.2371046 -215.19476 0 1032200 -215.19482 -215.19482 0.23432528 -0.33954022 -0.22859485 1.2711109 -215.19482 0 1032300 -215.19482 -215.19482 -0.19385508 -0.17022636 -0.26227536 -0.14906354 -215.19482 0 1032400 -215.19482 -215.19482 -0.023751441 -0.019960952 -0.0058931784 -0.045400193 -215.19482 0 1032500 -215.19482 -215.19482 -0.036409035 0.015092177 -0.047559736 -0.076759546 -215.19482 0 1032600 -215.19482 -215.19482 -0.00054552628 -0.00031096331 -0.00057397963 -0.0007516359 -215.19482 0 1032700 -215.19482 -215.19482 -1.3852887e-06 -1.1752512e-06 -1.4656977e-06 -1.5149172e-06 -215.19482 0 1032780 -215.19482 -215.19482 3.8406475e-06 7.4288652e-06 3.8526083e-07 3.7078164e-06 -215.19482 0 Loop time of 30.7862 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.193423451 -215.194818536 -215.194818536 Force two-norm initial, final = 0.463898 2.58933e-08 Force max component initial, final = 0.389494 2.31175e-08 Final line search alpha, max atom move = 1 2.31175e-08 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.94 | 27.94 | 27.94 | 0.0 | 90.75 Neigh | 0.79017 | 0.79017 | 0.79017 | 0.0 | 2.57 Comm | 0.53449 | 0.53449 | 0.53449 | 0.0 | 1.74 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.0020409 | 0.0020409 | 0.0020409 | 0.0 | 0.01 Other | | 1.52 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 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 : 1032780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032780 -215.12519 -215.12519 29.852752 -6.6707751 -65.485685 161.71472 -215.12519 0 1032800 -215.12713 -215.12713 -4.6297045 9.6314734 -39.774344 16.253757 -215.12713 0 1032900 -215.12738 -215.12738 -0.97012175 -0.099181154 -2.0459034 -0.76528071 -215.12738 0 1033000 -215.12739 -215.12739 -0.09198244 0.29154222 -0.21730071 -0.35018883 -215.12739 0 1033100 -215.1274 -215.1274 -0.11222149 0.089825844 -0.045205391 -0.38128493 -215.1274 0 1033200 -215.1274 -215.1274 -0.22873176 0.0926025 -0.39020346 -0.38859433 -215.1274 0 1033300 -215.1274 -215.1274 0.055858193 0.15404368 0.076885146 -0.063354246 -215.1274 0 1033400 -215.1274 -215.1274 0.0082260443 -0.0027544857 0.036120882 -0.0086882636 -215.1274 0 1033500 -215.1274 -215.1274 -0.0004020845 -0.00035590054 0.00035770054 -0.0012080535 -215.1274 0 1033592 -215.1274 -215.1274 5.9903337e-07 -6.9945077e-06 8.5215287e-06 2.7007909e-07 -215.1274 0 Loop time of 33.5898 on 1 procs for 812 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 = -215.125185014 -215.127398098 -215.127398098 Force two-norm initial, final = 0.554264 5.39636e-08 Force max component initial, final = 0.503257 2.65292e-08 Final line search alpha, max atom move = 0.5 1.32646e-08 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.808 | 30.808 | 30.808 | 0.0 | 91.72 Neigh | 0.78252 | 0.78252 | 0.78252 | 0.0 | 2.33 Comm | 0.52228 | 0.52228 | 0.52228 | 0.0 | 1.55 Output | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.00 Modify | 0.0021443 | 0.0021443 | 0.0021443 | 0.0 | 0.01 Other | | 1.474 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033592 -215.04631 -215.04631 35.101564 -29.653363 -56.425366 191.38342 -215.04631 0 1033600 -215.04831 -215.04831 -59.835703 -113.9501 -48.570337 -16.986674 -215.04831 0 1033700 -215.04923 -215.04923 1.318111 -1.8114673 1.1306736 4.6351268 -215.04923 0 1033800 -215.04927 -215.04927 -2.081009 -3.8357043 -0.92643663 -1.480886 -215.04927 0 1033900 -215.04928 -215.04928 0.94703744 0.080191807 1.7865594 0.97436107 -215.04928 0 1034000 -215.04929 -215.04929 0.11406399 -0.56213393 -0.39276349 1.2970894 -215.04929 0 1034100 -215.04929 -215.04929 0.05695733 -0.023959673 0.054411204 0.14042046 -215.04929 0 1034200 -215.04929 -215.04929 0.0041217595 -0.00083115218 0.0060010085 0.0071954222 -215.04929 0 1034205 -215.04929 -215.04929 0.0041394779 -0.0010947003 0.0098528526 0.0036602814 -215.04929 0 Loop time of 26.7411 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.046314793 -215.049286226 -215.049286226 Force two-norm initial, final = 0.640797 3.86166e-05 Force max component initial, final = 0.595699 3.06788e-05 Final line search alpha, max atom move = 1 3.06788e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.54 | 23.54 | 23.54 | 0.0 | 88.03 Neigh | 1.7585 | 1.7585 | 1.7585 | 0.0 | 6.58 Comm | 0.54978 | 0.54978 | 0.54978 | 0.0 | 2.06 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.0017016 | 0.0017016 | 0.0017016 | 0.0 | 0.01 Other | | 0.8902 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 156 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034205 -214.96119 -214.96119 38.590529 -48.877169 -46.94256 211.59132 -214.96119 0 1034300 -214.9646 -214.9646 -0.73263569 -0.65808836 -6.0442544 4.5044357 -214.9646 0 1034400 -214.96467 -214.96467 -0.37840227 -0.54117925 -0.5396902 -0.054337366 -214.96467 0 1034500 -214.96467 -214.96467 -0.022392266 -0.10804974 0.16838067 -0.12750772 -214.96467 0 1034600 -214.96467 -214.96467 -0.0075493346 0.0018857974 -0.024695224 0.00016142235 -214.96467 0 1034700 -214.96467 -214.96467 -0.0079961752 -0.0042865622 -0.013553367 -0.0061485962 -214.96467 0 1034738 -214.96467 -214.96467 -0.0028016481 -0.00041863911 -0.0066506469 -0.0013356582 -214.96467 0 Loop time of 22.7537 on 1 procs for 533 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.961192442 -214.964673215 -214.964673215 Force two-norm initial, final = 0.705729 2.13254e-05 Force max component initial, final = 0.65875 2.07122e-05 Final line search alpha, max atom move = 1 2.07122e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.993 | 19.993 | 19.993 | 0.0 | 87.87 Neigh | 1.3952 | 1.3952 | 1.3952 | 0.0 | 6.13 Comm | 0.4886 | 0.4886 | 0.4886 | 0.0 | 2.15 Output | 0.0206 | 0.0206 | 0.0206 | 0.0 | 0.09 Modify | 0.0014653 | 0.0014653 | 0.0014653 | 0.0 | 0.01 Other | | 0.8546 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034738 -214.87415 -214.87415 39.861224 -63.06863 -38.601935 221.25424 -214.87415 0 1034800 -214.87762 -214.87762 12.587598 3.2704428 7.0750622 27.41729 -214.87762 0 1034900 -214.87779 -214.87779 2.6994272 2.9180994 5.0297006 0.15048153 -214.87779 0 1035000 -214.87781 -214.87781 -0.83859554 0.43852117 -2.7862987 -0.16800908 -214.87781 0 1035100 -214.87781 -214.87781 0.060153501 0.23551079 -0.079173115 0.024122833 -214.87781 0 1035200 -214.87781 -214.87781 0.0043690144 0.011366819 0.013118418 -0.011378194 -214.87781 0 1035300 -214.87781 -214.87781 -0.00018305854 -0.00019612092 -7.8989129e-05 -0.00027406558 -214.87781 0 1035400 -214.87781 -214.87781 -6.7195386e-09 -8.050192e-08 -1.0738228e-07 1.6772558e-07 -214.87781 0 1035416 -214.87781 -214.87781 -2.2399405e-08 -1.96604e-07 9.9346735e-09 1.1947111e-07 -214.87781 0 Loop time of 28.8772 on 1 procs for 678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.874145055 -214.87781469 -214.87781469 Force two-norm initial, final = 0.740745 1.68497e-09 Force max component initial, final = 0.689013 6.12578e-10 Final line search alpha, max atom move = 1 6.12578e-10 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.754 | 25.754 | 25.754 | 0.0 | 89.18 Neigh | 1.432 | 1.432 | 1.432 | 0.0 | 4.96 Comm | 0.51184 | 0.51184 | 0.51184 | 0.0 | 1.77 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.0018308 | 0.0018308 | 0.0018308 | 0.0 | 0.01 Other | | 1.177 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75018 ave 75018 max 75018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75018 Ave neighs/atom = 646.707 Neighbor list builds = 124 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035416 -214.78905 -214.78905 39.570595 -70.964557 -30.625199 220.30154 -214.78905 0 1035500 -214.79254 -214.79254 -0.23191321 -2.1051007 -2.1454516 3.5548127 -214.79254 0 1035600 -214.79257 -214.79257 -4.3467376 -1.7363633 -5.1270393 -6.1768102 -214.79257 0 1035700 -214.79258 -214.79258 0.0040547598 0.0029790916 -0.026334331 0.035519519 -214.79258 0 1035800 -214.79258 -214.79258 0.0076692697 0.049340705 -0.039323317 0.012990421 -214.79258 0 1035831 -214.79258 -214.79258 -0.00088579286 -0.00010937491 -0.00028708993 -0.0022609137 -214.79258 0 Loop time of 17.9592 on 1 procs for 415 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.789045711 -214.792577938 -214.792577938 Force two-norm initial, final = 0.741125 1.241e-05 Force max component initial, final = 0.686238 7.04105e-06 Final line search alpha, max atom move = 1 7.04105e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.762 | 15.762 | 15.762 | 0.0 | 87.77 Neigh | 1.1704 | 1.1704 | 1.1704 | 0.0 | 6.52 Comm | 0.35681 | 0.35681 | 0.35681 | 0.0 | 1.99 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 0.01 Other | | 0.6687 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74934 ave 74934 max 74934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74934 Ave neighs/atom = 645.983 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035831 -214.79613 -214.79613 -1.864845 0.23723837 3.335701 -9.1674745 -214.79613 0 1035900 -214.79614 -214.79614 -0.004665181 -0.079141934 0.6829991 -0.61785271 -214.79614 0 1036000 -214.79614 -214.79614 -0.12505771 -0.15553183 -0.090823665 -0.12881765 -214.79614 0 1036100 -214.79614 -214.79614 0.030302867 0.010715799 0.038214949 0.041977851 -214.79614 0 1036200 -214.79614 -214.79614 0.00026646136 0.0011175737 -0.000505675 0.00018748541 -214.79614 0 1036300 -214.79614 -214.79614 -0.00011119724 -0.00018789386 -9.138841e-05 -5.4309459e-05 -214.79614 0 1036400 -214.79614 -214.79614 -1.370788e-06 -1.9366118e-05 1.4540736e-05 7.1301715e-07 -214.79614 0 1036500 -214.79614 -214.79614 -3.6283243e-07 -3.468175e-07 -3.1721237e-07 -4.2446743e-07 -214.79614 0 1036600 -214.79614 -214.79614 8.303179e-10 -7.4261332e-10 4.4145907e-09 -1.1810237e-09 -214.79614 0 1036625 -214.79614 -214.79614 -1.5654123e-09 -9.4821195e-09 5.4557266e-09 -6.6984394e-10 -214.79614 0 Loop time of 31.9369 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.796133881 -214.796140022 -214.796140022 Force two-norm initial, final = 0.0309501 4.11787e-11 Force max component initial, final = 0.0285648 2.95449e-11 Final line search alpha, max atom move = 1 2.95449e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.019 | 30.019 | 30.019 | 0.0 | 94.00 Neigh | 0.069114 | 0.069114 | 0.069114 | 0.0 | 0.22 Comm | 0.47879 | 0.47879 | 0.47879 | 0.0 | 1.50 Output | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.00 Modify | 0.022527 | 0.022527 | 0.022527 | 0.0 | 0.07 Other | | 1.347 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74970 ave 74970 max 74970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74970 Ave neighs/atom = 646.293 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 : 1036625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036625 -214.71303 -214.71303 36.665813 -74.476505 -23.891159 208.3651 -214.71303 0 1036700 -214.71602 -214.71602 1.6098922 2.7559208 2.2409255 -0.16716967 -214.71602 0 1036800 -214.7161 -214.7161 -4.1952148 -2.5849978 -2.4031151 -7.5975316 -214.7161 0 1036900 -214.71613 -214.71613 -1.3741997 -1.2088713 -1.8327967 -1.0809312 -214.71613 0 1037000 -214.71614 -214.71614 0.092934187 -0.072004878 0.4364432 -0.085635757 -214.71614 0 1037100 -214.71614 -214.71614 0.015502211 0.011098758 0.018627556 0.016780319 -214.71614 0 1037200 -214.71614 -214.71614 0.015442067 0.043704472 0.0044281443 -0.0018064159 -214.71614 0 1037300 -214.71614 -214.71614 0.020630601 0.019130945 0.033676795 0.0090840627 -214.71614 0 1037332 -214.71614 -214.71614 0.00053389589 -0.015877756 0.013834562 0.0036448817 -214.71614 0 Loop time of 30.9532 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.7130341 -214.716137011 -214.716137011 Force two-norm initial, final = 0.706358 7.03548e-05 Force max component initial, final = 0.649234 4.94992e-05 Final line search alpha, max atom move = 1 4.94992e-05 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.58 | 26.58 | 26.58 | 0.0 | 85.87 Neigh | 2.3705 | 2.3705 | 2.3705 | 0.0 | 7.66 Comm | 0.85162 | 0.85162 | 0.85162 | 0.0 | 2.75 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.0019197 | 0.0019197 | 0.0019197 | 0.0 | 0.01 Other | | 1.149 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 Neighbor list builds = 210 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037332 -214.64102 -214.64102 33.770072 -72.152836 -18.234925 191.69798 -214.64102 0 1037400 -214.64351 -214.64351 -4.4524268 1.4632365 -5.0103142 -9.8102026 -214.64351 0 1037500 -214.64356 -214.64356 -0.22649864 -0.34249707 -0.040026683 -0.29697216 -214.64356 0 1037600 -214.64357 -214.64357 -0.19654565 0.059813858 -0.55717714 -0.092273671 -214.64357 0 1037700 -214.64357 -214.64357 -0.78130445 -0.65926701 0.37924184 -2.0638882 -214.64357 0 1037800 -214.64357 -214.64357 -0.007784615 -0.0040701894 -0.00522032 -0.014063336 -214.64357 0 1037900 -214.64357 -214.64357 -0.0023065349 -0.010241831 0.013768364 -0.010446138 -214.64357 0 1037941 -214.64357 -214.64357 4.0237398e-05 0.00011682758 -3.4546712e-05 3.8431324e-05 -214.64357 0 Loop time of 25.6518 on 1 procs for 609 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.641018261 -214.643571451 -214.643571451 Force two-norm initial, final = 0.652439 1.56994e-06 Force max component initial, final = 0.597467 3.64299e-07 Final line search alpha, max atom move = 1 3.64299e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.829 | 22.829 | 22.829 | 0.0 | 89.00 Neigh | 1.0952 | 1.0952 | 1.0952 | 0.0 | 4.27 Comm | 0.51179 | 0.51179 | 0.51179 | 0.0 | 2.00 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.038195 | 0.038195 | 0.038195 | 0.0 | 0.15 Other | | 1.177 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74778 ave 74778 max 74778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74778 Ave neighs/atom = 644.638 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037941 -214.57854 -214.57854 29.343107 -65.944574 -13.744226 167.71812 -214.57854 0 1038000 -214.5804 -214.5804 3.9407125 2.3389341 4.6694385 4.8137649 -214.5804 0 1038100 -214.58045 -214.58045 1.2262705 0.72466609 2.4201965 0.53394883 -214.58045 0 1038200 -214.58046 -214.58046 -0.88539404 0.0614807 -1.2199583 -1.4977045 -214.58046 0 1038300 -214.58047 -214.58047 0.036783818 0.07477722 0.038447371 -0.0028731369 -214.58047 0 1038400 -214.58047 -214.58047 0.045496081 -0.090403977 0.053432335 0.17345989 -214.58047 0 1038500 -214.58047 -214.58047 0.077403748 0.096558768 0.062411763 0.073240715 -214.58047 0 1038600 -214.58047 -214.58047 0.0073651412 0.031745831 -0.0083965565 -0.0012538506 -214.58047 0 1038700 -214.58047 -214.58047 0.019486305 0.048152411 -0.0061551423 0.016461645 -214.58047 0 1038800 -214.58047 -214.58047 0.00035901318 0.00031383346 0.00043351829 0.0003296878 -214.58047 0 1038900 -214.58047 -214.58047 2.3423609e-06 7.7006638e-06 -3.251569e-07 -3.4842417e-07 -214.58047 0 1039000 -214.58047 -214.58047 -2.857943e-08 4.4730981e-08 -1.7901334e-07 4.8544074e-08 -214.58047 0 1039100 -214.58047 -214.58047 -1.9695649e-09 7.3436339e-10 -3.7311633e-09 -2.9118948e-09 -214.58047 0 1039200 -214.58047 -214.58047 4.4011882e-10 8.5499416e-10 2.855602e-10 1.7980211e-10 -214.58047 0 1039215 -214.58047 -214.58047 -4.691465e-09 -3.7396026e-09 -6.5348527e-09 -3.7999397e-09 -214.58047 0 Loop time of 53.0445 on 1 procs for 1274 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.578538511 -214.580466429 -214.580466429 Force two-norm initial, final = 0.573375 2.685e-11 Force max component initial, final = 0.522865 2.0376e-11 Final line search alpha, max atom move = 1 2.0376e-11 Iterations, force evaluations = 1274 2548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.149 | 48.149 | 48.149 | 0.0 | 90.77 Neigh | 1.8795 | 1.8795 | 1.8795 | 0.0 | 3.54 Comm | 0.73564 | 0.73564 | 0.73564 | 0.0 | 1.39 Output | 0.021201 | 0.021201 | 0.021201 | 0.0 | 0.04 Modify | 0.023858 | 0.023858 | 0.023858 | 0.0 | 0.04 Other | | 2.235 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 Neighbor list builds = 154 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039215 -214.52702 -214.52702 24.373931 -56.081069 -10.039667 139.24253 -214.52702 0 1039300 -214.52832 -214.52832 0.43641286 0.16694349 -0.69762275 1.8399178 -214.52832 0 1039400 -214.52833 -214.52833 -0.40961404 -1.2792917 -0.38482294 0.43527255 -214.52833 0 1039500 -214.52833 -214.52833 -0.16122122 -0.26716155 0.34101488 -0.55751698 -214.52833 0 1039600 -214.52834 -214.52834 0.21706105 0.39173818 -0.03078906 0.29023404 -214.52834 0 1039700 -214.52834 -214.52834 0.016164423 -0.032317643 0.029179888 0.051631023 -214.52834 0 1039800 -214.52834 -214.52834 0.021317929 0.0041963028 0.026151649 0.033605834 -214.52834 0 1039900 -214.52834 -214.52834 0.00080254334 0.00016005012 0.0013706107 0.00087696919 -214.52834 0 1040000 -214.52834 -214.52834 0.00017896861 0.00014589898 8.0502578e-05 0.00031050426 -214.52834 0 1040100 -214.52834 -214.52834 -4.8561655e-09 -1.0615464e-07 3.4623628e-08 5.6962516e-08 -214.52834 0 1040200 -214.52834 -214.52834 3.5970394e-08 4.7846739e-08 5.1038725e-08 9.0257176e-09 -214.52834 0 1040290 -214.52834 -214.52834 -8.2969871e-09 -1.462229e-08 -9.9373426e-10 -9.2749375e-09 -214.52834 0 Loop time of 43.6264 on 1 procs for 1075 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.527021806 -214.528335882 -214.528335882 Force two-norm initial, final = 0.477244 5.96389e-11 Force max component initial, final = 0.434192 4.56123e-11 Final line search alpha, max atom move = 1 4.56123e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.57 | 40.57 | 40.57 | 0.0 | 92.99 Neigh | 0.51551 | 0.51551 | 0.51551 | 0.0 | 1.18 Comm | 0.75185 | 0.75185 | 0.75185 | 0.0 | 1.72 Output | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.00 Modify | 0.0028954 | 0.0028954 | 0.0028954 | 0.0 | 0.01 Other | | 1.786 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74658 ave 74658 max 74658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74658 Ave neighs/atom = 643.603 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 : 1040290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040290 -214.48749 -214.48749 18.660838 -44.445265 -6.9690227 107.3968 -214.48749 0 1040300 -214.48809 -214.48809 0.39033068 5.8252154 -1.4622219 -3.1920015 -214.48809 0 1040400 -214.48826 -214.48826 0.49060565 0.74460387 1.8586599 -1.1314468 -214.48826 0 1040500 -214.48826 -214.48826 0.11172049 -0.099482319 0.26658032 0.16806347 -214.48826 0 1040600 -214.48826 -214.48826 0.11158657 -0.28732029 0.31606086 0.30601913 -214.48826 0 1040700 -214.48826 -214.48826 -0.076230393 -0.078981654 -0.04978725 -0.099922274 -214.48826 0 1040800 -214.48826 -214.48826 -0.074190615 -0.078910452 -0.044274498 -0.099386896 -214.48826 0 1040900 -214.48826 -214.48826 -0.00076686945 -0.0014130644 0.00021881078 -0.0011063548 -214.48826 0 1041000 -214.48826 -214.48826 -0.00023578898 -0.00020182851 -0.00021133697 -0.00029420146 -214.48826 0 1041100 -214.48826 -214.48826 -3.2514776e-07 7.1374194e-06 -5.5621398e-06 -2.5507228e-06 -214.48826 0 1041200 -214.48826 -214.48826 9.054291e-09 -2.8132527e-08 4.2265368e-08 1.3030032e-08 -214.48826 0 1041295 -214.48826 -214.48826 9.2169148e-09 2.7375954e-08 1.0998338e-09 -8.2504341e-10 -214.48826 0 Loop time of 41.2033 on 1 procs for 1005 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.487485573 -214.488262868 -214.488262868 Force two-norm initial, final = 0.369335 8.57323e-11 Force max component initial, final = 0.334955 8.54055e-11 Final line search alpha, max atom move = 1 8.54055e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.891 | 37.891 | 37.891 | 0.0 | 91.96 Neigh | 0.8287 | 0.8287 | 0.8287 | 0.0 | 2.01 Comm | 0.78841 | 0.78841 | 0.78841 | 0.0 | 1.91 Output | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.00 Modify | 0.023149 | 0.023149 | 0.023149 | 0.0 | 0.06 Other | | 1.672 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74602 ave 74602 max 74602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74602 Ave neighs/atom = 643.121 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041295 -214.4606 -214.4606 12.882179 -30.45065 -4.2789828 73.376172 -214.4606 0 1041300 -214.46085 -214.46085 -11.5353 -3.0016942 -19.029566 -12.574639 -214.46085 0 1041400 -214.46096 -214.46096 -0.24156234 0.33489072 0.27210091 -1.3316786 -214.46096 0 1041500 -214.46097 -214.46097 -0.10316118 -0.40257616 -0.17117056 0.26426317 -214.46097 0 1041600 -214.46097 -214.46097 -0.05196412 0.062326042 -0.021166048 -0.19705235 -214.46097 0 1041700 -214.46097 -214.46097 -0.028997215 -0.0040353927 -0.036582957 -0.046373296 -214.46097 0 1041800 -214.46097 -214.46097 -0.0097649846 -0.029684868 -0.0082350018 0.0086249162 -214.46097 0 1041900 -214.46097 -214.46097 -0.002184476 -0.0034716138 0.0012776458 -0.0043594599 -214.46097 0 1042000 -214.46097 -214.46097 -0.0004231384 -0.00031603116 -0.000429047 -0.00052433706 -214.46097 0 1042100 -214.46097 -214.46097 -8.2009597e-08 -6.6743825e-05 7.4342591e-05 -7.844795e-06 -214.46097 0 1042200 -214.46097 -214.46097 1.6462165e-06 -1.1421534e-06 4.6945944e-06 1.3862084e-06 -214.46097 0 1042300 -214.46097 -214.46097 3.5954019e-09 1.9365851e-08 -1.0736093e-08 2.1564486e-09 -214.46097 0 Loop time of 40.7464 on 1 procs for 1005 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.460604988 -214.460969105 -214.460969105 Force two-norm initial, final = 0.252381 7.51218e-11 Force max component initial, final = 0.228884 6.04201e-11 Final line search alpha, max atom move = 1 6.04201e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.704 | 37.704 | 37.704 | 0.0 | 92.53 Neigh | 0.49663 | 0.49663 | 0.49663 | 0.0 | 1.22 Comm | 0.85465 | 0.85465 | 0.85465 | 0.0 | 2.10 Output | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.00 Modify | 0.02312 | 0.02312 | 0.02312 | 0.0 | 0.06 Other | | 1.667 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74586 ave 74586 max 74586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74586 Ave neighs/atom = 642.983 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 : 1042300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042300 -214.44681 -214.44681 6.6602468 -15.69529 -2.1396649 37.815695 -214.44681 0 1042400 -214.44691 -214.44691 0.10768584 0.15636373 0.20703527 -0.040341482 -214.44691 0 1042500 -214.44691 -214.44691 0.19276611 0.120674 0.25705837 0.20056596 -214.44691 0 1042600 -214.44691 -214.44691 -0.012147674 0.012699366 -0.014077764 -0.035064625 -214.44691 0 1042700 -214.44691 -214.44691 0.0022487731 0.0022282268 0.01521568 -0.010697588 -214.44691 0 1042800 -214.44691 -214.44691 -0.0021594586 -0.0064414871 -0.0078036081 0.0077667194 -214.44691 0 1042900 -214.44691 -214.44691 -0.0010406692 -0.0013025108 -0.00058137207 -0.0012381248 -214.44691 0 1043000 -214.44691 -214.44691 -0.00036175959 0.0013131988 -0.003523392 0.0011249144 -214.44691 0 1043100 -214.44691 -214.44691 -2.9482102e-08 1.8919875e-05 2.1646497e-05 -4.0654819e-05 -214.44691 0 1043200 -214.44691 -214.44691 -1.1895516e-07 -1.7285683e-07 -1.6989651e-08 -1.6701899e-07 -214.44691 0 1043300 -214.44691 -214.44691 -1.4486081e-08 -1.7021287e-08 -2.5251316e-08 -1.1856409e-09 -214.44691 0 1043400 -214.44691 -214.44691 8.265094e-10 7.6056773e-12 1.4090694e-09 1.0628532e-09 -214.44691 0 1043447 -214.44691 -214.44691 -3.8110066e-10 -5.4589829e-11 -1.2870446e-10 -9.6000769e-10 -214.44691 0 Loop time of 46.2938 on 1 procs for 1147 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.446808064 -214.446909519 -214.446909519 Force two-norm initial, final = 0.130165 3.33036e-12 Force max component initial, final = 0.117972 2.99482e-12 Final line search alpha, max atom move = 1 2.99482e-12 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.241 | 43.241 | 43.241 | 0.0 | 93.41 Neigh | 0.28845 | 0.28845 | 0.28845 | 0.0 | 0.62 Comm | 0.78257 | 0.78257 | 0.78257 | 0.0 | 1.69 Output | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.00 Modify | 0.023638 | 0.023638 | 0.023638 | 0.0 | 0.05 Other | | 1.958 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74602 ave 74602 max 74602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74602 Ave neighs/atom = 643.121 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 : 1043447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043447 -214.44629 -214.44629 0.37789902 -0.73344613 0.049880339 1.8172629 -214.44629 0 1043500 -214.4463 -214.4463 0.16410853 0.095683725 -0.00086386978 0.39750572 -214.4463 0 1043600 -214.4463 -214.4463 0.015842184 -0.10285092 0.063866881 0.086510587 -214.4463 0 1043700 -214.4463 -214.4463 0.049488769 -0.028432451 0.091279562 0.085619196 -214.4463 0 1043800 -214.4463 -214.4463 -0.014630858 0.11401699 -0.15023469 -0.0076748774 -214.4463 0 1043900 -214.4463 -214.4463 0.015378955 0.020781736 0.014657587 0.010697543 -214.4463 0 1044000 -214.4463 -214.4463 0.0065307442 0.0050824674 0.001250065 0.0132597 -214.4463 0 1044100 -214.4463 -214.4463 0.019487589 0.004343611 0.034982783 0.019136372 -214.4463 0 1044200 -214.4463 -214.4463 -0.00061710004 -0.00059153529 -0.00067005801 -0.00058970682 -214.4463 0 1044242 -214.4463 -214.4463 -6.7120922e-05 -0.0003497136 -0.000400408 0.00054875883 -214.4463 0 Loop time of 31.8786 on 1 procs for 795 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.446292579 -214.446299513 -214.446299513 Force two-norm initial, final = 0.00879998 2.39302e-06 Force max component initial, final = 0.00566956 1.71204e-06 Final line search alpha, max atom move = 1 1.71204e-06 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.949 | 29.949 | 29.949 | 0.0 | 93.95 Neigh | 0.04878 | 0.04878 | 0.04878 | 0.0 | 0.15 Comm | 0.49973 | 0.49973 | 0.49973 | 0.0 | 1.57 Output | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.00 Modify | 0.0021214 | 0.0021214 | 0.0021214 | 0.0 | 0.01 Other | | 1.378 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74594 ave 74594 max 74594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74594 Ave neighs/atom = 643.052 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 : 1044242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044242 -214.45906 -214.45906 -6.0308286 14.017163 2.0577487 -34.167397 -214.45906 0 1044300 -214.45914 -214.45914 0.68584839 2.0800001 -1.1797438 1.1572888 -214.45914 0 1044400 -214.45915 -214.45915 0.10406049 0.46694866 -0.10203957 -0.052727602 -214.45915 0 1044500 -214.45915 -214.45915 0.014000706 0.24776723 -0.35754819 0.15178308 -214.45915 0 1044600 -214.45915 -214.45915 0.0072652288 -0.043236357 0.084890536 -0.019858492 -214.45915 0 1044700 -214.45915 -214.45915 -0.0018926541 0.0024492686 -0.0018715757 -0.0062556552 -214.45915 0 1044800 -214.45915 -214.45915 -0.0032784341 -0.011784861 0.0019521622 -2.6029765e-06 -214.45915 0 1044900 -214.45915 -214.45915 0.00057077086 -0.00018502688 -0.00083061034 0.0027279498 -214.45915 0 1045000 -214.45915 -214.45915 6.0772373e-07 -1.6578999e-05 2.5684076e-05 -7.2819065e-06 -214.45915 0 1045097 -214.45915 -214.45915 -8.3256001e-09 -1.8420941e-08 -1.7305147e-08 1.0749288e-08 -214.45915 0 Loop time of 34.4836 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.459063267 -214.459148461 -214.459148461 Force two-norm initial, final = 0.117462 1.78868e-10 Force max component initial, final = 0.106597 5.74653e-11 Final line search alpha, max atom move = 1 5.74653e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.388 | 32.388 | 32.388 | 0.0 | 93.92 Neigh | 0.14204 | 0.14204 | 0.14204 | 0.0 | 0.41 Comm | 0.48752 | 0.48752 | 0.48752 | 0.0 | 1.41 Output | 0.02086 | 0.02086 | 0.02086 | 0.0 | 0.06 Modify | 0.0227 | 0.0227 | 0.0227 | 0.0 | 0.07 Other | | 1.422 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74610 ave 74610 max 74610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74610 Ave neighs/atom = 643.19 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 : 1045097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045097 -214.48494 -214.48494 -11.943714 28.479214 4.2453987 -68.555755 -214.48494 0 1045100 -214.485 -214.485 0.14207544 -36.455807 37.634871 -0.7528384 -214.485 0 1045200 -214.48526 -214.48526 -0.11360659 0.18974283 0.19076839 -0.72133099 -214.48526 0 1045300 -214.48526 -214.48526 -0.18706383 -0.16320652 -0.93376145 0.53577648 -214.48526 0 1045400 -214.48527 -214.48527 -0.20519077 -0.12566898 -0.33604969 -0.15385365 -214.48527 0 1045500 -214.48527 -214.48527 0.016921322 -0.13568729 0.026735583 0.15971568 -214.48527 0 1045600 -214.48527 -214.48527 -0.063522928 -0.15236904 -0.024229324 -0.013970415 -214.48527 0 1045700 -214.48527 -214.48527 0.0020607199 -0.016436423 0.0095538127 0.01306477 -214.48527 0 1045800 -214.48527 -214.48527 0.031615706 0.039516227 0.032956618 0.022374272 -214.48527 0 1045900 -214.48527 -214.48527 0.0023488344 0.0017415062 0.0054935971 -0.00018860017 -214.48527 0 1046000 -214.48527 -214.48527 0.0056727083 0.0041079236 0.0044148965 0.0084953049 -214.48527 0 1046100 -214.48527 -214.48527 -0.0002458296 -0.00048752544 -0.00064346194 0.00039349857 -214.48527 0 1046161 -214.48527 -214.48527 -7.8424015e-06 -0.00022521037 -3.7967935e-05 0.0002396511 -214.48527 0 Loop time of 42.9919 on 1 procs for 1064 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.484941958 -214.485269633 -214.485269633 Force two-norm initial, final = 0.235889 1.04822e-06 Force max component initial, final = 0.213872 7.47673e-07 Final line search alpha, max atom move = 1 7.47673e-07 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.317 | 40.317 | 40.317 | 0.0 | 93.78 Neigh | 0.32985 | 0.32985 | 0.32985 | 0.0 | 0.77 Comm | 0.588 | 0.588 | 0.588 | 0.0 | 1.37 Output | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.00 Modify | 0.023355 | 0.023355 | 0.023355 | 0.0 | 0.05 Other | | 1.733 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74662 ave 74662 max 74662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74662 Ave neighs/atom = 643.638 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 : 1046161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046161 -214.52351 -214.52351 -17.826822 41.128842 6.6566207 -101.26593 -214.52351 0 1046200 -214.52419 -214.52419 -1.949821 -5.4113008 -0.9472704 0.50910822 -214.52419 0 1046300 -214.52423 -214.52423 0.18455859 -0.063867552 0.22277281 0.3947705 -214.52423 0 1046400 -214.52423 -214.52423 0.17199537 -0.11447444 0.48057285 0.14988771 -214.52423 0 1046500 -214.52423 -214.52423 0.1061511 0.16986729 -0.070257993 0.218844 -214.52423 0 1046600 -214.52423 -214.52423 0.0046312813 0.0068625827 0.02994711 -0.022915849 -214.52423 0 1046700 -214.52423 -214.52423 6.2049901e-06 -7.2807536e-05 7.3531285e-05 1.7891222e-05 -214.52423 0 1046800 -214.52423 -214.52423 6.1769668e-07 1.3530146e-06 5.0685962e-07 -6.7841992e-09 -214.52423 0 1046900 -214.52423 -214.52423 7.9215155e-07 9.6269025e-07 7.48481e-07 6.6528339e-07 -214.52423 0 1047000 -214.52423 -214.52423 -2.8920541e-09 -3.2909785e-09 -5.1255925e-09 -2.5959146e-10 -214.52423 0 1047100 -214.52423 -214.52423 7.0687385e-10 1.0649199e-09 6.1634973e-10 4.3935194e-10 -214.52423 0 1047112 -214.52423 -214.52423 1.1436354e-10 1.1920313e-09 4.5136154e-10 -1.3003022e-09 -214.52423 0 Loop time of 38.8184 on 1 procs for 951 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.523511877 -214.524228474 -214.524228474 Force two-norm initial, final = 0.347344 5.77688e-12 Force max component initial, final = 0.315885 4.05643e-12 Final line search alpha, max atom move = 1 4.05643e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.075 | 36.075 | 36.075 | 0.0 | 92.93 Neigh | 0.5406 | 0.5406 | 0.5406 | 0.0 | 1.39 Comm | 0.64966 | 0.64966 | 0.64966 | 0.0 | 1.67 Output | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.00 Modify | 0.022966 | 0.022966 | 0.022966 | 0.0 | 0.06 Other | | 1.53 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74706 ave 74706 max 74706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74706 Ave neighs/atom = 644.017 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047112 -214.5741 -214.5741 -23.228906 52.219599 9.4135957 -131.31991 -214.5741 0 1047200 -214.5753 -214.5753 -2.6181939 -2.593372 -2.9995828 -2.2616269 -214.5753 0 1047300 -214.57532 -214.57532 -0.18074919 -0.23447133 0.59299707 -0.90077329 -214.57532 0 1047400 -214.57533 -214.57533 0.024676427 0.038472643 0.077373448 -0.041816811 -214.57533 0 1047500 -214.57533 -214.57533 0.0031540839 -0.0091666883 -0.0091599492 0.027788889 -214.57533 0 1047600 -214.57533 -214.57533 1.4180304e-06 -1.117119e-05 -1.7448789e-06 1.717016e-05 -214.57533 0 1047700 -214.57533 -214.57533 6.1270649e-09 3.2511037e-08 9.5428831e-08 -1.0955867e-07 -214.57533 0 1047800 -214.57533 -214.57533 -8.9350903e-09 -9.937491e-09 -8.5602415e-09 -8.3075384e-09 -214.57533 0 1047877 -214.57533 -214.57533 -1.4553027e-09 -8.9339134e-10 -9.736859e-10 -2.4988308e-09 -214.57533 0 Loop time of 32.0978 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.574102212 -214.575326237 -214.575326237 Force two-norm initial, final = 0.449274 1.07906e-11 Force max component initial, final = 0.409573 7.79443e-12 Final line search alpha, max atom move = 1 7.79443e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.859 | 28.859 | 28.859 | 0.0 | 89.91 Neigh | 1.2588 | 1.2588 | 1.2588 | 0.0 | 3.92 Comm | 0.79646 | 0.79646 | 0.79646 | 0.0 | 2.48 Output | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.00 Modify | 0.0021431 | 0.0021431 | 0.0021431 | 0.0 | 0.01 Other | | 1.181 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74766 ave 74766 max 74766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74766 Ave neighs/atom = 644.534 Neighbor list builds = 107 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047877 -214.63573 -214.63573 -27.53863 61.539746 13.01478 -157.17042 -214.63573 0 1047900 -214.63726 -214.63726 9.5073961 14.505664 17.944363 -3.9278388 -214.63726 0 1048000 -214.63752 -214.63752 -0.14758274 -0.18264681 -0.15787386 -0.10222755 -214.63752 0 1048100 -214.63752 -214.63752 -0.052556825 -0.053244623 -0.051520085 -0.052905766 -214.63752 0 1048200 -214.63752 -214.63752 -0.1210716 -0.019137483 -0.26217443 -0.081902896 -214.63752 0 1048300 -214.63752 -214.63752 0.0017839412 0.024836536 -0.012817485 -0.0066672271 -214.63752 0 1048400 -214.63752 -214.63752 0.0027515988 -0.0018754516 0.0067815509 0.0033486972 -214.63752 0 1048434 -214.63752 -214.63752 7.3910805e-05 -0.00043587623 0.00084840002 -0.00019079138 -214.63752 0 Loop time of 23.2787 on 1 procs for 557 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.635728443 -214.637524183 -214.637524183 Force two-norm initial, final = 0.537051 3.05967e-06 Force max component initial, final = 0.490103 2.64511e-06 Final line search alpha, max atom move = 1 2.64511e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.255 | 21.255 | 21.255 | 0.0 | 91.31 Neigh | 0.76128 | 0.76128 | 0.76128 | 0.0 | 3.27 Comm | 0.43333 | 0.43333 | 0.43333 | 0.0 | 1.86 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0015519 | 0.0015519 | 0.0015519 | 0.0 | 0.01 Other | | 0.8274 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 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 : 1048434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048434 -214.70697 -214.70697 -31.225927 67.783921 17.345247 -178.80695 -214.70697 0 1048500 -214.70926 -214.70926 -2.0134145 -1.2796636 -3.8400761 -0.92050396 -214.70926 0 1048600 -214.70935 -214.70935 -0.2654761 -0.29348674 -0.28247261 -0.22046893 -214.70935 0 1048700 -214.70935 -214.70935 -0.32915137 -0.16709356 -0.54297178 -0.27738876 -214.70935 0 1048800 -214.70935 -214.70935 -0.44312762 -0.68457642 0.83015698 -1.4749634 -214.70935 0 1048900 -214.70935 -214.70935 -0.0053294153 0.014670023 -0.026041314 -0.004616955 -214.70935 0 1049000 -214.70935 -214.70935 -0.00047087401 0.002203684 -0.0016837725 -0.0019325334 -214.70935 0 1049100 -214.70935 -214.70935 -0.00090016437 3.7587976e-07 -0.0023016218 -0.00039924722 -214.70935 0 1049200 -214.70935 -214.70935 -2.0266067e-06 -2.5683827e-05 -2.7294108e-05 4.6898116e-05 -214.70935 0 1049300 -214.70935 -214.70935 1.3109386e-05 4.8536665e-05 6.1890802e-05 -7.1099308e-05 -214.70935 0 1049400 -214.70935 -214.70935 -5.2445332e-06 -2.2519392e-07 -1.4304957e-05 -1.2034486e-06 -214.70935 0 1049500 -214.70935 -214.70935 3.7121668e-08 -3.6019704e-07 4.5755956e-07 1.4002475e-08 -214.70935 0 1049600 -214.70935 -214.70935 -1.4078434e-09 1.3646275e-09 -7.1969941e-10 -4.8684584e-09 -214.70935 0 1049668 -214.70935 -214.70935 3.3452606e-09 2.9125402e-09 -2.073925e-09 9.1971668e-09 -214.70935 0 Loop time of 50.8172 on 1 procs for 1234 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.706966409 -214.709350061 -214.709350061 Force two-norm initial, final = 0.609178 3.09271e-11 Force max component initial, final = 0.557445 2.86779e-11 Final line search alpha, max atom move = 1 2.86779e-11 Iterations, force evaluations = 1234 2467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47 | 47 | 47 | 0.0 | 92.49 Neigh | 1.1011 | 1.1011 | 1.1011 | 0.0 | 2.17 Comm | 0.74297 | 0.74297 | 0.74297 | 0.0 | 1.46 Output | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.00 Modify | 0.019594 | 0.019594 | 0.019594 | 0.0 | 0.04 Other | | 1.953 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74966 ave 74966 max 74966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74966 Ave neighs/atom = 646.259 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049668 -214.78591 -214.78591 -34.39275 69.667212 21.819781 -194.66524 -214.78591 0 1049700 -214.78848 -214.78848 -0.00074035931 -2.3215003 -1.3502553 3.6695345 -214.78848 0 1049800 -214.78879 -214.78879 -0.57759549 -0.336643 -0.49361573 -0.90252773 -214.78879 0 1049900 -214.78881 -214.78881 -1.2502602 -1.3275648 -0.50853922 -1.9146766 -214.78881 0 1050000 -214.78882 -214.78882 0.085600996 0.028936691 0.0020711591 0.22579514 -214.78882 0 1050100 -214.78882 -214.78882 0.0047053797 0.003303729 0.0012794386 0.0095329715 -214.78882 0 1050200 -214.78882 -214.78882 -0.0035290554 -0.0043221722 -0.00420046 -0.002064534 -214.78882 0 1050249 -214.78882 -214.78882 1.5595569e-05 3.0764314e-05 1.8417129e-05 -2.3947373e-06 -214.78882 0 Loop time of 25.1327 on 1 procs for 581 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.785909439 -214.788815381 -214.788815381 Force two-norm initial, final = 0.659755 6.41001e-07 Force max component initial, final = 0.606729 1.57771e-07 Final line search alpha, max atom move = 1 1.57771e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.135 | 22.135 | 22.135 | 0.0 | 88.07 Neigh | 1.5961 | 1.5961 | 1.5961 | 0.0 | 6.35 Comm | 0.49815 | 0.49815 | 0.49815 | 0.0 | 1.98 Output | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.00 Modify | 0.0016658 | 0.0016658 | 0.0016658 | 0.0 | 0.01 Other | | 0.9018 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74970 ave 74970 max 74970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74970 Ave neighs/atom = 646.293 Neighbor list builds = 132 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050249 -214.87004 -214.87004 -36.442802 67.007268 27.645504 -203.98118 -214.87004 0 1050300 -214.8731 -214.8731 0.51655509 -3.5847479 2.8319221 2.302491 -214.8731 0 1050400 -214.87332 -214.87332 -0.38664555 -1.1998999 -0.10665503 0.14661825 -214.87332 0 1050500 -214.87332 -214.87332 -0.18328472 -0.070267367 0.073679146 -0.55326594 -214.87332 0 1050600 -214.87332 -214.87332 -0.48193681 -0.41771162 -0.41611848 -0.61198033 -214.87332 0 1050700 -214.87333 -214.87333 0.074047193 0.026852049 0.17621632 0.019073213 -214.87333 0 1050800 -214.87333 -214.87333 -0.0046854353 -0.11275992 0.019503219 0.0792004 -214.87333 0 1050900 -214.87333 -214.87333 -0.00095002521 -0.0070729755 -0.00065401227 0.0048769122 -214.87333 0 1051000 -214.87333 -214.87333 -0.00134261 -0.0019443197 -0.00068608668 -0.0013974236 -214.87333 0 1051056 -214.87333 -214.87333 -9.215974e-06 7.1417956e-06 -0.00021310662 0.0001783169 -214.87333 0 Loop time of 33.5638 on 1 procs for 807 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.87004461 -214.873326315 -214.873326315 Force two-norm initial, final = 0.687118 8.68572e-07 Force max component initial, final = 0.635591 6.63857e-07 Final line search alpha, max atom move = 1 6.63857e-07 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.405 | 30.405 | 30.405 | 0.0 | 90.59 Neigh | 1.0174 | 1.0174 | 1.0174 | 0.0 | 3.03 Comm | 0.51876 | 0.51876 | 0.51876 | 0.0 | 1.55 Output | 0.020866 | 0.020866 | 0.020866 | 0.0 | 0.06 Modify | 0.00207 | 0.00207 | 0.00207 | 0.0 | 0.01 Other | | 1.6 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75046 ave 75046 max 75046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75046 Ave neighs/atom = 646.948 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051056 -214.95622 -214.95622 -36.933742 59.713062 34.439786 -204.95407 -214.95622 0 1051100 -214.95938 -214.95938 4.546356 7.3014499 -10.257875 16.595494 -214.95938 0 1051200 -214.95964 -214.95964 -0.15778791 -0.52266249 -0.18367685 0.23297562 -214.95964 0 1051300 -214.95964 -214.95964 0.061525759 0.014879802 0.36364816 -0.19395069 -214.95964 0 1051400 -214.95964 -214.95964 -0.046850206 -0.051202777 0.068100518 -0.15744836 -214.95964 0 1051500 -214.95964 -214.95964 0.016741777 0.017753134 0.011165978 0.021306217 -214.95964 0 1051600 -214.95964 -214.95964 3.6214862e-05 4.0497036e-05 4.0211013e-05 2.7936536e-05 -214.95964 0 1051700 -214.95964 -214.95964 9.6446891e-06 3.6615007e-06 2.5011919e-05 2.6064769e-07 -214.95964 0 1051800 -214.95964 -214.95964 2.2953905e-09 -1.2956328e-07 -4.0381934e-08 1.7683138e-07 -214.95964 0 1051894 -214.95964 -214.95964 1.8364395e-08 1.0030413e-08 2.4401637e-08 2.0661136e-08 -214.95964 0 Loop time of 35.4021 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 = -214.956223101 -214.959643517 -214.959643517 Force two-norm initial, final = 0.686564 1.06255e-10 Force max component initial, final = 0.638442 7.59909e-11 Final line search alpha, max atom move = 1 7.59909e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.104 | 32.104 | 32.104 | 0.0 | 90.68 Neigh | 1.4652 | 1.4652 | 1.4652 | 0.0 | 4.14 Comm | 0.53615 | 0.53615 | 0.53615 | 0.0 | 1.51 Output | 0.020829 | 0.020829 | 0.020829 | 0.0 | 0.06 Modify | 0.0022101 | 0.0022101 | 0.0022101 | 0.0 | 0.01 Other | | 1.274 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 128 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051894 -215.04066 -215.04066 -35.472392 47.694105 42.784073 -196.89535 -215.04066 0 1051900 -215.04272 -215.04272 -6.7253566 5.9536564 -20.39264 -5.7370865 -215.04272 0 1052000 -215.04391 -215.04391 -0.51845479 -0.96444527 0.22758236 -0.81850146 -215.04391 0 1052100 -215.04392 -215.04392 -0.0096911752 -0.11312516 -0.1853582 0.26940984 -215.04392 0 1052200 -215.04392 -215.04392 -0.027355865 0.0384592 -0.20846523 0.087938436 -215.04392 0 1052300 -215.04392 -215.04392 -0.040813221 -0.038493518 -0.14320635 0.059260208 -215.04392 0 1052400 -215.04392 -215.04392 -0.0019169163 0.010203754 -0.0026941319 -0.013260371 -215.04392 0 1052500 -215.04392 -215.04392 0.0010345249 0.0012585976 -0.00098280456 0.0028277817 -215.04392 0 1052600 -215.04392 -215.04392 0.00073320392 0.00069816176 0.0007853713 0.00071607869 -215.04392 0 1052668 -215.04392 -215.04392 1.7575216e-06 1.1970089e-06 2.4141157e-06 1.6614402e-06 -215.04392 0 Loop time of 32.3742 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.040655598 -215.043919237 -215.043919237 Force two-norm initial, final = 0.657606 3.44688e-08 Force max component initial, final = 0.613169 7.51566e-09 Final line search alpha, max atom move = 0.5 3.75783e-09 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.378 | 29.378 | 29.378 | 0.0 | 90.74 Neigh | 1.0655 | 1.0655 | 1.0655 | 0.0 | 3.29 Comm | 0.56999 | 0.56999 | 0.56999 | 0.0 | 1.76 Output | 0.020913 | 0.020913 | 0.020913 | 0.0 | 0.06 Modify | 0.00212 | 0.00212 | 0.00212 | 0.0 | 0.01 Other | | 1.338 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052668 -215.11912 -215.11912 -33.037343 30.025931 51.182324 -180.32028 -215.11912 0 1052700 -215.12153 -215.12153 -7.8166458 19.608399 -21.395478 -21.662858 -215.12153 0 1052800 -215.12191 -215.12191 1.2554317 1.7127073 0.34818008 1.7054078 -215.12191 0 1052900 -215.12193 -215.12193 -0.0095578877 -0.023902363 -0.042081846 0.037310546 -215.12193 0 1053000 -215.12193 -215.12193 0.034906477 -0.30423042 0.044775192 0.36417466 -215.12193 0 1053100 -215.12193 -215.12193 0.02962458 0.016619604 0.043537695 0.028716441 -215.12193 0 1053200 -215.12193 -215.12193 -0.00025696822 -0.00018037525 -0.00029291764 -0.00029761177 -215.12193 0 1053300 -215.12193 -215.12193 5.2529443e-06 6.278613e-06 7.7772601e-06 1.70296e-06 -215.12193 0 1053400 -215.12193 -215.12193 1.4052819e-08 2.2073757e-08 5.8433142e-09 1.4241386e-08 -215.12193 0 1053500 -215.12193 -215.12193 -1.8128301e-09 -1.5954099e-08 3.3439472e-09 7.171662e-09 -215.12193 0 1053600 -215.12193 -215.12193 4.4742044e-09 1.5682887e-09 5.1134939e-09 6.7408307e-09 -215.12193 0 1053623 -215.12193 -215.12193 1.4704796e-10 -2.317222e-10 -1.4452632e-10 8.1739241e-10 -215.12193 0 Loop time of 39.9998 on 1 procs for 955 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.119118006 -215.121930057 -215.121930057 Force two-norm initial, final = 0.602908 3.14777e-12 Force max component initial, final = 0.561406 2.54557e-12 Final line search alpha, max atom move = 1 2.54557e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.948 | 35.948 | 35.948 | 0.0 | 89.87 Neigh | 1.4545 | 1.4545 | 1.4545 | 0.0 | 3.64 Comm | 0.7689 | 0.7689 | 0.7689 | 0.0 | 1.92 Output | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.00 Modify | 0.0026505 | 0.0026505 | 0.0026505 | 0.0 | 0.01 Other | | 1.825 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 122 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053623 -215.18733 -215.18733 -28.326359 9.1224236 60.140149 -154.24165 -215.18733 0 1053700 -215.18941 -215.18941 -4.7613448 -5.1111278 -2.7889814 -6.3839251 -215.18941 0 1053800 -215.18944 -215.18944 -0.75691465 -0.67692338 -1.1574963 -0.43632427 -215.18944 0 1053900 -215.18945 -215.18945 -0.68810405 -0.36413218 -0.6078886 -1.0922914 -215.18945 0 1054000 -215.18946 -215.18946 0.76054541 0.95879914 -0.38408549 1.7069226 -215.18946 0 1054100 -215.18946 -215.18946 0.0008188802 -0.0029297729 -0.0010015036 0.0063879172 -215.18946 0 1054200 -215.18946 -215.18946 0.0016593846 0.0024864207 0.002229302 0.0002624312 -215.18946 0 1054300 -215.18946 -215.18946 1.9979455e-05 2.9973065e-05 1.873245e-05 1.1232849e-05 -215.18946 0 1054340 -215.18946 -215.18946 -1.711894e-08 -8.9176863e-07 7.8535055e-07 5.5061259e-08 -215.18946 0 Loop time of 29.9959 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.187329361 -215.189457348 -215.189457348 Force two-norm initial, final = 0.526278 4.58158e-08 Force max component initial, final = 0.480103 8.57176e-09 Final line search alpha, max atom move = 0.5 4.28588e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.227 | 27.227 | 27.227 | 0.0 | 90.77 Neigh | 0.98485 | 0.98485 | 0.98485 | 0.0 | 3.28 Comm | 0.44465 | 0.44465 | 0.44465 | 0.0 | 1.48 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.0019865 | 0.0019865 | 0.0019865 | 0.0 | 0.01 Other | | 1.337 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054340 -215.24155 -215.24155 -21.976008 -14.48921 69.153546 -120.59236 -215.24155 0 1054400 -215.24281 -215.24281 -0.5448805 0.75503858 -2.9480266 0.55834655 -215.24281 0 1054500 -215.24291 -215.24291 -0.0080421178 -0.13474171 -0.28867415 0.39928951 -215.24291 0 1054600 -215.24291 -215.24291 -0.024111851 -0.18217886 -0.17723339 0.2870767 -215.24291 0 1054700 -215.24291 -215.24291 0.00039825136 -0.60390208 0.60071555 0.0043812819 -215.24291 0 1054800 -215.24291 -215.24291 -0.065826598 -0.15688726 0.054010243 -0.094602778 -215.24291 0 1054900 -215.24291 -215.24291 -0.080330009 -0.056990061 -0.069680799 -0.11431917 -215.24291 0 1055000 -215.24291 -215.24291 -0.0034018322 -0.013143918 0.00027450187 0.0026639191 -215.24291 0 1055100 -215.24291 -215.24291 -0.00073338939 0.00022709025 -0.00077613589 -0.0016511225 -215.24291 0 1055200 -215.24291 -215.24291 -4.6764408e-08 -5.661798e-08 -2.3110693e-08 -6.056455e-08 -215.24291 0 1055278 -215.24291 -215.24291 5.6348542e-08 6.1844484e-08 2.556656e-09 1.0464449e-07 -215.24291 0 Loop time of 38.9383 on 1 procs for 938 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.241552462 -215.242910802 -215.242910802 Force two-norm initial, final = 0.44258 3.80371e-10 Force max component initial, final = 0.375292 3.25732e-10 Final line search alpha, max atom move = 1 3.25732e-10 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.253 | 35.253 | 35.253 | 0.0 | 90.54 Neigh | 1.0543 | 1.0543 | 1.0543 | 0.0 | 2.71 Comm | 0.74648 | 0.74648 | 0.74648 | 0.0 | 1.92 Output | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.00 Modify | 0.0025012 | 0.0025012 | 0.0025012 | 0.0 | 0.01 Other | | 1.881 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74970 ave 74970 max 74970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74970 Ave neighs/atom = 646.293 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055278 -215.27926 -215.27926 -15.478359 -39.322799 76.261221 -83.373498 -215.27926 0 1055300 -215.27986 -215.27986 -1.8545777 0.31756213 -3.5801646 -2.3011306 -215.27986 0 1055400 -215.27995 -215.27995 1.0013347 2.6566408 0.47913656 -0.13177314 -215.27995 0 1055500 -215.27995 -215.27995 -0.0054399833 0.010562103 0.036880176 -0.063762229 -215.27995 0 1055600 -215.27995 -215.27995 0.014345127 -0.053519449 0.02055792 0.075996909 -215.27995 0 1055700 -215.27995 -215.27995 -0.0032407856 -0.018435336 0.00010405153 0.0086089281 -215.27995 0 1055800 -215.27995 -215.27995 3.7753849e-06 3.6885543e-05 2.5232587e-06 -2.8082647e-05 -215.27995 0 1055900 -215.27995 -215.27995 2.3604733e-06 6.3912059e-06 -1.1883124e-06 1.8785265e-06 -215.27995 0 1056000 -215.27995 -215.27995 -2.7076575e-05 -3.3963784e-05 -2.0793096e-05 -2.6472845e-05 -215.27995 0 1056100 -215.27995 -215.27995 -4.0442231e-08 1.1221458e-08 -6.6572765e-08 -6.5975387e-08 -215.27995 0 1056200 -215.27995 -215.27995 2.4339346e-10 8.7822901e-10 2.0037666e-10 -3.4842529e-10 -215.27995 0 1056222 -215.27995 -215.27995 6.1994051e-11 1.4523636e-10 2.1976093e-11 1.8769697e-11 -215.27995 0 Loop time of 38.6722 on 1 procs for 944 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.279256607 -215.279950102 -215.279950102 Force two-norm initial, final = 0.376612 1.59828e-12 Force max component initial, final = 0.259428 4.51952e-13 Final line search alpha, max atom move = 1 4.51952e-13 Iterations, force evaluations = 944 1887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.05 | 36.05 | 36.05 | 0.0 | 93.22 Neigh | 0.64777 | 0.64777 | 0.64777 | 0.0 | 1.68 Comm | 0.55899 | 0.55899 | 0.55899 | 0.0 | 1.45 Output | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.00 Modify | 0.023 | 0.023 | 0.023 | 0.0 | 0.06 Other | | 1.392 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74950 ave 74950 max 74950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74950 Ave neighs/atom = 646.121 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056222 -215.29971 -215.29971 -8.1744688 -61.540395 81.624918 -44.60793 -215.29971 0 1056300 -215.29996 -215.29996 -3.3854755 -5.1806816 -2.5363524 -2.4393923 -215.29996 0 1056400 -215.29997 -215.29997 0.25190387 0.70002331 0.16499132 -0.109303 -215.29997 0 1056500 -215.29997 -215.29997 0.040254089 0.24022693 0.072059156 -0.19152382 -215.29997 0 1056600 -215.29997 -215.29997 0.013065811 0.010133289 0.010362899 0.018701246 -215.29997 0 1056700 -215.29997 -215.29997 0.12585412 0.066902268 0.11798952 0.19267058 -215.29997 0 1056800 -215.29997 -215.29997 0.0034063475 0.0016504968 0.001182031 0.0073865148 -215.29997 0 1056809 -215.29997 -215.29997 -0.001461776 -0.0013318561 -0.0012724317 -0.0017810403 -215.29997 0 Loop time of 24.776 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.29970505 -215.299971472 -215.299971472 Force two-norm initial, final = 0.348437 8.27509e-06 Force max component initial, final = 0.253962 5.54188e-06 Final line search alpha, max atom move = 1 5.54188e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.241 | 22.241 | 22.241 | 0.0 | 89.77 Neigh | 1.0783 | 1.0783 | 1.0783 | 0.0 | 4.35 Comm | 0.27961 | 0.27961 | 0.27961 | 0.0 | 1.13 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0016134 | 0.0016134 | 0.0016134 | 0.0 | 0.01 Other | | 1.175 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 91 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056809 -215.30409 -215.30409 -2.0043109 -80.339974 83.827413 -9.5003721 -215.30409 0 1056900 -215.3042 -215.3042 -0.023317368 -0.068793714 -0.17826756 0.17710917 -215.3042 0 1057000 -215.3042 -215.3042 -0.082136868 -0.277884 -0.19354437 0.22501777 -215.3042 0 1057100 -215.3042 -215.3042 -0.011801932 -0.016526393 0.0095560985 -0.028435501 -215.3042 0 1057200 -215.3042 -215.3042 0.040249142 -0.031646495 0.040913423 0.1114805 -215.3042 0 1057300 -215.3042 -215.3042 0.00043645435 0.00098812304 -0.00051432444 0.00083556445 -215.3042 0 1057400 -215.3042 -215.3042 6.5708036e-06 1.497992e-05 -1.807043e-06 6.5395336e-06 -215.3042 0 1057500 -215.3042 -215.3042 1.0522006e-08 -2.2673516e-08 -8.0534024e-08 1.3477356e-07 -215.3042 0 1057567 -215.3042 -215.3042 -6.8733321e-08 1.9560451e-07 -3.7560503e-07 -2.6199442e-08 -215.3042 0 Loop time of 30.6666 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.304091008 -215.304202107 -215.304202107 Force two-norm initial, final = 0.36256 1.3251e-09 Force max component initial, final = 0.260802 1.16812e-09 Final line search alpha, max atom move = 1 1.16812e-09 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.625 | 28.625 | 28.625 | 0.0 | 93.34 Neigh | 0.12599 | 0.12599 | 0.12599 | 0.0 | 0.41 Comm | 0.57788 | 0.57788 | 0.57788 | 0.0 | 1.88 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.00 Modify | 0.0020072 | 0.0020072 | 0.0020072 | 0.0 | 0.01 Other | | 1.335 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 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 : 1057567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057567 -215.29526 -215.29526 4.1759303 -91.094884 83.169852 20.452823 -215.29526 0 1057600 -215.2954 -215.2954 0.39021326 0.95768773 0.81549617 -0.60254412 -215.2954 0 1057700 -215.29541 -215.29541 0.18339847 0.1366697 0.29426625 0.11925946 -215.29541 0 1057800 -215.29541 -215.29541 0.031646413 0.042208698 0.036108774 0.016621767 -215.29541 0 1057900 -215.29541 -215.29541 -1.6492637e-05 -0.0010736712 0.0024506652 -0.0014264719 -215.29541 0 1058000 -215.29541 -215.29541 -2.6520493e-07 -8.2025424e-07 -1.4784127e-07 1.7248073e-07 -215.29541 0 1058100 -215.29541 -215.29541 -4.9259382e-09 -9.7750908e-10 -6.4290531e-09 -7.3712524e-09 -215.29541 0 1058144 -215.29541 -215.29541 -1.5410111e-09 -1.5448739e-09 -6.1734012e-10 -2.4608194e-09 -215.29541 0 Loop time of 23.6196 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.295258777 -215.295406748 -215.295406748 Force two-norm initial, final = 0.38928 9.46244e-12 Force max component initial, final = 0.283409 7.65568e-12 Final line search alpha, max atom move = 1 7.65568e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.813 | 21.813 | 21.813 | 0.0 | 92.35 Neigh | 0.30968 | 0.30968 | 0.30968 | 0.0 | 1.31 Comm | 0.4096 | 0.4096 | 0.4096 | 0.0 | 1.73 Output | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.00 Modify | 0.0015719 | 0.0015719 | 0.0015719 | 0.0 | 0.01 Other | | 1.085 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74422 ave 74422 max 74422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74422 Ave neighs/atom = 641.569 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 : 1058144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058144 -215.27709 -215.27709 7.217062 -97.1255 78.243302 40.533385 -215.27709 0 1058200 -215.27734 -215.27734 1.5803604 0.90142123 2.5104979 1.329162 -215.27734 0 1058300 -215.27735 -215.27735 -0.12941254 -0.20852346 -0.1124317 -0.067282443 -215.27735 0 1058400 -215.27735 -215.27735 -0.0048447638 -0.0081294498 0.0059256907 -0.012330532 -215.27735 0 1058500 -215.27735 -215.27735 -0.00036160452 0.007515565 -0.00053312113 -0.0080672575 -215.27735 0 1058574 -215.27735 -215.27735 5.3314279e-06 8.6202506e-06 8.5956128e-06 -1.2215798e-06 -215.27735 0 Loop time of 17.8443 on 1 procs for 430 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 = -215.277090766 -215.277348219 -215.277348219 Force two-norm initial, final = 0.408995 6.69577e-08 Force max component initial, final = 0.302178 2.6832e-08 Final line search alpha, max atom move = 0.5 1.3416e-08 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.399 | 16.399 | 16.399 | 0.0 | 91.90 Neigh | 0.43622 | 0.43622 | 0.43622 | 0.0 | 2.44 Comm | 0.28485 | 0.28485 | 0.28485 | 0.0 | 1.60 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.01 Other | | 0.7229 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74218 ave 74218 max 74218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74218 Ave neighs/atom = 639.81 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 : 1058574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058574 -215.25374 -215.25374 10.271745 -94.257279 71.001741 54.070773 -215.25374 0 1058600 -215.25407 -215.25407 -5.1771572 -6.7849075 -2.5645438 -6.1820204 -215.25407 0 1058700 -215.25409 -215.25409 0.1139242 0.37650595 -0.25769043 0.2229571 -215.25409 0 1058800 -215.25409 -215.25409 0.026225349 -0.16636938 0.059251164 0.18579427 -215.25409 0 1058900 -215.25409 -215.25409 0.25271466 0.12883714 0.32279237 0.30651446 -215.25409 0 1059000 -215.25409 -215.25409 0.026803164 0.035918591 0.020223759 0.024267143 -215.25409 0 1059100 -215.25409 -215.25409 0.0006788418 0.00065636913 0.00083512438 0.00054503191 -215.25409 0 1059200 -215.25409 -215.25409 0.0051664948 0.0016164809 0.0090670649 0.0048159386 -215.25409 0 1059300 -215.25409 -215.25409 1.0498678e-06 -4.9910491e-05 4.6513634e-05 6.5464609e-06 -215.25409 0 1059372 -215.25409 -215.25409 -1.4957828e-08 -1.0394603e-08 -8.4809867e-09 -2.5997895e-08 -215.25409 0 Loop time of 32.5624 on 1 procs for 798 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.253744832 -215.254088892 -215.254088892 Force two-norm initial, final = 0.405504 1.33845e-10 Force max component initial, final = 0.293267 8.08808e-11 Final line search alpha, max atom move = 1 8.08808e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.419 | 30.419 | 30.419 | 0.0 | 93.42 Neigh | 0.3947 | 0.3947 | 0.3947 | 0.0 | 1.21 Comm | 0.48824 | 0.48824 | 0.48824 | 0.0 | 1.50 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.00 Modify | 0.0021348 | 0.0021348 | 0.0021348 | 0.0 | 0.01 Other | | 1.258 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74178 ave 74178 max 74178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74178 Ave neighs/atom = 639.466 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 : 1059372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059372 -215.22912 -215.22912 10.433133 -85.876754 60.773392 56.40276 -215.22912 0 1059400 -215.22944 -215.22944 -1.9407465 0.27245878 -8.059075 1.9643768 -215.22944 0 1059500 -215.22946 -215.22946 -0.32048946 -0.64913396 -0.5603541 0.24801967 -215.22946 0 1059600 -215.22946 -215.22946 0.056927156 0.087028341 0.019807893 0.063945232 -215.22946 0 1059700 -215.22946 -215.22946 -0.028345959 0.031402064 -0.10464397 -0.011795969 -215.22946 0 1059800 -215.22946 -215.22946 -0.0029068539 0.0034923135 -0.017093454 0.0048805788 -215.22946 0 1059900 -215.22946 -215.22946 -0.0013414318 0.00066334765 -0.0050674838 0.00037984072 -215.22946 0 1060000 -215.22946 -215.22946 -1.3904012e-05 -2.3003748e-06 -3.3775404e-05 -5.636257e-06 -215.22946 0 1060048 -215.22946 -215.22946 -6.6546523e-06 5.2736394e-05 1.9813978e-05 -9.2514329e-05 -215.22946 0 Loop time of 27.9155 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.229116129 -215.229464163 -215.229464163 Force two-norm initial, final = 0.373412 3.38621e-07 Force max component initial, final = 0.267209 2.87834e-07 Final line search alpha, max atom move = 1 2.87834e-07 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.716 | 25.716 | 25.716 | 0.0 | 92.12 Neigh | 0.64306 | 0.64306 | 0.64306 | 0.0 | 2.30 Comm | 0.41196 | 0.41196 | 0.41196 | 0.0 | 1.48 Output | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.00 Modify | 0.022186 | 0.022186 | 0.022186 | 0.0 | 0.08 Other | | 1.122 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73942 ave 73942 max 73942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73942 Ave neighs/atom = 637.431 Neighbor list builds = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060048 -215.20649 -215.20649 10.229046 -71.276988 49.302541 52.661584 -215.20649 0 1060100 -215.20676 -215.20676 -3.6285348 -3.118046 -3.3624511 -4.4051073 -215.20676 0 1060200 -215.20678 -215.20678 -0.0051864024 0.0016463282 -0.040334252 0.023128716 -215.20678 0 1060300 -215.20678 -215.20678 0.024256862 0.016073514 0.007486124 0.049210949 -215.20678 0 1060400 -215.20678 -215.20678 0.010589543 0.010015086 -0.0031487963 0.024902337 -215.20678 0 1060500 -215.20678 -215.20678 0.0016855874 0.00029370723 0.0043224493 0.00044060571 -215.20678 0 1060600 -215.20678 -215.20678 5.9482542e-05 0.00020789188 0.00013767617 -0.00016712043 -215.20678 0 1060700 -215.20678 -215.20678 3.286043e-06 5.5879915e-06 4.5856759e-06 -3.1553834e-07 -215.20678 0 1060756 -215.20678 -215.20678 5.2380258e-06 -2.5998915e-05 2.4921676e-07 4.1463776e-05 -215.20678 0 Loop time of 29.1575 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 = -215.206492651 -215.206775982 -215.206775982 Force two-norm initial, final = 0.317551 1.52654e-07 Force max component initial, final = 0.221795 1.29013e-07 Final line search alpha, max atom move = 1 1.29013e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.904 | 26.904 | 26.904 | 0.0 | 92.27 Neigh | 0.70788 | 0.70788 | 0.70788 | 0.0 | 2.43 Comm | 0.41192 | 0.41192 | 0.41192 | 0.0 | 1.41 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.0019515 | 0.0019515 | 0.0019515 | 0.0 | 0.01 Other | | 1.131 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 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 : 1060756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060756 -215.18847 -215.18847 7.7531639 -53.834816 35.843157 41.251151 -215.18847 0 1060800 -215.18863 -215.18863 -1.089525 2.1357047 -1.3631492 -4.0411306 -215.18863 0 1060900 -215.18864 -215.18864 0.42029258 0.20605268 0.93649356 0.11833149 -215.18864 0 1061000 -215.18864 -215.18864 -0.26122775 0.099551659 -0.90232484 0.019089925 -215.18864 0 1061100 -215.18865 -215.18865 -0.10280819 -0.032007614 -0.14117344 -0.13524353 -215.18865 0 1061200 -215.18865 -215.18865 0.0068243932 -0.031199127 0.0068856887 0.044786618 -215.18865 0 1061300 -215.18865 -215.18865 6.7248337e-05 -0.00028960808 -0.00050252724 0.00099388033 -215.18865 0 1061400 -215.18865 -215.18865 2.0727763e-05 -6.995122e-06 4.3497258e-05 2.5681154e-05 -215.18865 0 1061500 -215.18865 -215.18865 1.6224163e-06 -1.0973626e-05 1.229107e-05 3.5498049e-06 -215.18865 0 1061600 -215.18865 -215.18865 3.8291206e-10 2.3723226e-09 -6.3949673e-09 5.1713808e-09 -215.18865 0 1061700 -215.18865 -215.18865 1.3132477e-09 -6.6520596e-09 -1.2868714e-09 1.1878674e-08 -215.18865 0 1061756 -215.18865 -215.18865 5.9653373e-10 8.0456058e-10 4.0983006e-10 5.7521056e-10 -215.18865 0 Loop time of 40.9497 on 1 procs for 1000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.188469957 -215.188645053 -215.188645053 Force two-norm initial, final = 0.240396 3.86161e-12 Force max component initial, final = 0.16753 2.50439e-12 Final line search alpha, max atom move = 1 2.50439e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.004 | 38.004 | 38.004 | 0.0 | 92.81 Neigh | 0.62226 | 0.62226 | 0.62226 | 0.0 | 1.52 Comm | 0.71757 | 0.71757 | 0.71757 | 0.0 | 1.75 Output | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.00 Modify | 0.0027337 | 0.0027337 | 0.0027337 | 0.0 | 0.01 Other | | 1.602 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061756 -215.17685 -215.17685 5.0713324 -33.582368 22.07002 26.726345 -215.17685 0 1061800 -215.17691 -215.17691 0.36012855 -0.042655774 0.52746129 0.59558014 -215.17691 0 1061900 -215.17692 -215.17692 0.034966254 0.19451449 0.061832782 -0.15144851 -215.17692 0 1062000 -215.17692 -215.17692 0.07520891 0.085175841 0.015440499 0.12501039 -215.17692 0 1062100 -215.17692 -215.17692 0.0082358192 0.058475824 -0.045892334 0.012123968 -215.17692 0 1062200 -215.17692 -215.17692 -0.009993778 -0.020569446 -0.0035076089 -0.005904279 -215.17692 0 1062300 -215.17692 -215.17692 -0.00024198462 -0.00037558012 -0.00019569024 -0.00015468349 -215.17692 0 1062400 -215.17692 -215.17692 -0.00022685173 -0.00033776914 -0.00025263694 -9.0149126e-05 -215.17692 0 1062500 -215.17692 -215.17692 1.4104018e-07 1.3952914e-07 1.5397289e-07 1.2961851e-07 -215.17692 0 1062600 -215.17692 -215.17692 -6.5129891e-09 -9.2496585e-09 2.4740715e-09 -1.276338e-08 -215.17692 0 1062622 -215.17692 -215.17692 -1.8794041e-08 4.2046755e-09 -3.7901789e-08 -2.2685009e-08 -215.17692 0 Loop time of 35.0708 on 1 procs for 866 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.176849924 -215.176923545 -215.176923545 Force two-norm initial, final = 0.15133 1.39145e-10 Force max component initial, final = 0.104511 1.17947e-10 Final line search alpha, max atom move = 1 1.17947e-10 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.928 | 32.928 | 32.928 | 0.0 | 93.89 Neigh | 0.24386 | 0.24386 | 0.24386 | 0.0 | 0.70 Comm | 0.44033 | 0.44033 | 0.44033 | 0.0 | 1.26 Output | 0.021034 | 0.021034 | 0.021034 | 0.0 | 0.06 Modify | 0.022578 | 0.022578 | 0.022578 | 0.0 | 0.06 Other | | 1.415 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74114 ave 74114 max 74114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74114 Ave neighs/atom = 638.914 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 : 1062622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062622 -215.17269 -215.17269 1.4990995 -12.418082 7.554592 9.3607882 -215.17269 0 1062700 -215.17271 -215.17271 0.10779119 -0.059559598 0.047029195 0.33590398 -215.17271 0 1062800 -215.17271 -215.17271 0.15325282 0.28869802 -0.088308617 0.25936905 -215.17271 0 1062900 -215.17271 -215.17271 0.0075427187 0.0079290689 0.0036074481 0.011091639 -215.17271 0 1063000 -215.17271 -215.17271 0.00091991749 0.0030833947 -0.0005130018 0.00018935961 -215.17271 0 1063100 -215.17271 -215.17271 6.647311e-05 7.009686e-05 2.6636776e-05 0.00010268569 -215.17271 0 1063200 -215.17271 -215.17271 4.3369713e-06 -1.0148895e-05 2.6584709e-05 -3.4249004e-06 -215.17271 0 1063300 -215.17271 -215.17271 8.9747043e-07 -1.7468765e-06 -1.8912927e-05 2.3352215e-05 -215.17271 0 1063363 -215.17271 -215.17271 -6.0118028e-10 1.0400068e-07 -8.4919896e-08 -2.0884327e-08 -215.17271 0 Loop time of 29.8171 on 1 procs for 741 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.172694545 -215.172706167 -215.172706167 Force two-norm initial, final = 0.0543124 7.90844e-10 Force max component initial, final = 0.0386474 3.23688e-10 Final line search alpha, max atom move = 1 3.23688e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.204 | 28.204 | 28.204 | 0.0 | 94.59 Neigh | 0.12572 | 0.12572 | 0.12572 | 0.0 | 0.42 Comm | 0.31421 | 0.31421 | 0.31421 | 0.0 | 1.05 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.018419 | 0.018419 | 0.018419 | 0.0 | 0.06 Other | | 1.155 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74118 ave 74118 max 74118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74118 Ave neighs/atom = 638.948 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 : 1063363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063363 -215.17636 -215.17636 -1.2713724 10.545248 -6.7266968 -7.6326684 -215.17636 0 1063400 -215.17637 -215.17637 -0.14425161 -0.54546042 0.12133559 -0.0086299966 -215.17637 0 1063500 -215.17637 -215.17637 0.16007953 0.13657586 0.219265 0.12439772 -215.17637 0 1063600 -215.17637 -215.17637 0.054537536 -0.0077736021 0.063423224 0.10796299 -215.17637 0 1063700 -215.17637 -215.17637 0.010796788 -0.11747662 0.072312074 0.077554906 -215.17637 0 1063800 -215.17637 -215.17637 0.0025352403 0.0028749275 0.004569284 0.00016150942 -215.17637 0 1063900 -215.17637 -215.17637 5.135855e-05 -0.00025491038 0.00012963678 0.00027934925 -215.17637 0 1064000 -215.17637 -215.17637 3.7874597e-06 5.4441812e-06 -3.3682724e-06 9.2864705e-06 -215.17637 0 1064072 -215.17637 -215.17637 2.4657693e-09 -3.7165029e-08 9.885891e-08 -5.4296573e-08 -215.17637 0 Loop time of 28.7173 on 1 procs for 709 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.176360763 -215.176369584 -215.176369584 Force two-norm initial, final = 0.0460702 4.73528e-10 Force max component initial, final = 0.0328191 3.07676e-10 Final line search alpha, max atom move = 1 3.07676e-10 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.298 | 27.298 | 27.298 | 0.0 | 95.06 Neigh | 0.073054 | 0.073054 | 0.073054 | 0.0 | 0.25 Comm | 0.32706 | 0.32706 | 0.32706 | 0.0 | 1.14 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.00 Modify | 0.0019107 | 0.0019107 | 0.0019107 | 0.0 | 0.01 Other | | 1.017 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 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 : 1064072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064072 -215.18752 -215.18752 -5.6300047 31.240051 -21.379315 -26.75075 -215.18752 0 1064100 -215.18758 -215.18758 -2.2704185 -1.4731478 -3.1769665 -2.1611413 -215.18758 0 1064200 -215.18759 -215.18759 -0.2066213 0.18640188 -0.52994597 -0.2763198 -215.18759 0 1064300 -215.18759 -215.18759 -0.094571454 -0.21158033 0.044406618 -0.11654065 -215.18759 0 1064400 -215.18759 -215.18759 -0.080840353 -0.11882393 0.0054263432 -0.12912348 -215.18759 0 1064500 -215.18759 -215.18759 -0.0004314692 -0.0018510154 0.0013372033 -0.00078059545 -215.18759 0 1064519 -215.18759 -215.18759 7.0438976e-05 0.00091292102 5.7752303e-05 -0.0007593564 -215.18759 0 Loop time of 18.2453 on 1 procs for 447 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.18752378 -215.187591233 -215.187591233 Force two-norm initial, final = 0.145316 4.08763e-06 Force max component initial, final = 0.0972249 2.84074e-06 Final line search alpha, max atom move = 1 2.84074e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.124 | 17.124 | 17.124 | 0.0 | 93.86 Neigh | 0.16656 | 0.16656 | 0.16656 | 0.0 | 0.91 Comm | 0.22275 | 0.22275 | 0.22275 | 0.0 | 1.22 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.021572 | 0.021572 | 0.021572 | 0.0 | 0.12 Other | | 0.7097 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 1064519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064519 -215.20515 -215.20515 -8.030965 51.231656 -34.987129 -40.337423 -215.20515 0 1064600 -215.2053 -215.2053 -0.53912525 -0.49853956 -0.59620904 -0.52262714 -215.2053 0 1064700 -215.20531 -215.20531 -0.15229009 -0.67171006 0.31251966 -0.09767986 -215.20531 0 1064800 -215.20531 -215.20531 -0.0089341435 0.030935816 -0.087913837 0.03017559 -215.20531 0 1064900 -215.20531 -215.20531 0.0024318958 -0.014851745 0.014850351 0.0072970814 -215.20531 0 1065000 -215.20531 -215.20531 0.00053273287 0.0017254083 -0.00041388638 0.00028667674 -215.20531 0 1065100 -215.20531 -215.20531 3.1019504e-05 2.3525682e-05 -5.7975661e-06 7.5330396e-05 -215.20531 0 1065200 -215.20531 -215.20531 1.0426791e-06 4.0898529e-07 1.3819383e-06 1.3371138e-06 -215.20531 0 1065300 -215.20531 -215.20531 3.3669249e-09 5.0102967e-08 -5.0703421e-08 1.0701229e-08 -215.20531 0 1065338 -215.20531 -215.20531 -4.1048127e-09 -2.2897085e-08 -7.8877307e-09 1.8470377e-08 -215.20531 0 Loop time of 33.3484 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.205145005 -215.205309573 -215.205309573 Force two-norm initial, final = 0.23189 1.01419e-10 Force max component initial, final = 0.159437 7.12395e-11 Final line search alpha, max atom move = 1 7.12395e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.359 | 31.359 | 31.359 | 0.0 | 94.04 Neigh | 0.29472 | 0.29472 | 0.29472 | 0.0 | 0.88 Comm | 0.50843 | 0.50843 | 0.50843 | 0.0 | 1.52 Output | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.00 Modify | 0.0022931 | 0.0022931 | 0.0022931 | 0.0 | 0.01 Other | | 1.183 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 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 : 1065338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065338 -215.22745 -215.22745 -9.4767046 68.988981 -47.506676 -49.912419 -215.22745 0 1065400 -215.2277 -215.2277 -0.66135983 7.1900132 2.1085572 -11.28265 -215.2277 0 1065500 -215.22771 -215.22771 0.15241909 0.20096004 0.090632623 0.16566462 -215.22771 0 1065600 -215.22771 -215.22771 -0.21175973 -0.10214045 -0.3809531 -0.15218563 -215.22771 0 1065700 -215.22771 -215.22771 -0.00021783046 -0.00050431292 -3.5927339e-05 -0.00011325111 -215.22771 0 1065800 -215.22771 -215.22771 -1.6490627e-05 8.9533695e-05 -0.00019146851 5.2462932e-05 -215.22771 0 1065900 -215.22771 -215.22771 -9.5678624e-09 -1.4211557e-08 -1.0070424e-08 -4.4216068e-09 -215.22771 0 1066000 -215.22771 -215.22771 -1.77942e-08 -1.56933e-08 -2.2709115e-08 -1.4980186e-08 -215.22771 0 1066009 -215.22771 -215.22771 6.7830158e-09 1.369348e-09 1.7236106e-08 1.7435937e-09 -215.22771 0 Loop time of 27.5432 on 1 procs for 671 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.227446318 -215.22771302 -215.22771302 Force two-norm initial, final = 0.305349 5.86983e-11 Force max component initial, final = 0.214688 5.36447e-11 Final line search alpha, max atom move = 1 5.36447e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.728 | 25.728 | 25.728 | 0.0 | 93.41 Neigh | 0.39833 | 0.39833 | 0.39833 | 0.0 | 1.45 Comm | 0.51523 | 0.51523 | 0.51523 | 0.0 | 1.87 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.0017776 | 0.0017776 | 0.0017776 | 0.0 | 0.01 Other | | 0.8999 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74122 ave 74122 max 74122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74122 Ave neighs/atom = 638.983 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 : 1066009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066009 -215.25191 -215.25191 -10.42258 82.623746 -59.071068 -54.820418 -215.25191 0 1066100 -215.25224 -215.25224 -0.023192014 -0.27721734 -0.033700527 0.24134183 -215.25224 0 1066200 -215.25224 -215.25224 0.0024606741 0.029780991 -0.025453094 0.0030541257 -215.25224 0 1066299 -215.25224 -215.25224 0.0011020966 0.0067083512 -0.0017306094 -0.0016714521 -215.25224 0 Loop time of 12.2528 on 1 procs for 290 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.251908101 -215.252244066 -215.252244066 Force two-norm initial, final = 0.361084 2.32512e-05 Force max component initial, final = 0.257103 2.08661e-05 Final line search alpha, max atom move = 1 2.08661e-05 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.116 | 11.116 | 11.116 | 0.0 | 90.73 Neigh | 0.52045 | 0.52045 | 0.52045 | 0.0 | 4.25 Comm | 0.23405 | 0.23405 | 0.23405 | 0.0 | 1.91 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.01 Other | | 0.3809 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 1066299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066299 -215.2753 -215.2753 -9.8743759 91.557769 -69.045749 -52.135148 -215.2753 0 1066300 -215.2754 -215.2754 10.892112 12.657268 -2.068385 22.087453 -215.2754 0 1066400 -215.27562 -215.27562 -0.25575867 2.5853881 -1.8056325 -1.5470316 -215.27562 0 1066500 -215.27563 -215.27563 0.94524945 1.3842886 0.024521748 1.426938 -215.27563 0 1066600 -215.27563 -215.27563 -0.22682719 0.31099365 -1.0579816 0.066506387 -215.27563 0 1066700 -215.27563 -215.27563 0.062684776 -0.25275662 0.34747051 0.093340435 -215.27563 0 1066800 -215.27563 -215.27563 0.00088764105 -0.015779131 0.0098090189 0.0086330356 -215.27563 0 1066900 -215.27563 -215.27563 -0.012670819 -0.012379252 -0.034933933 0.009300728 -215.27563 0 1067000 -215.27563 -215.27563 0.0010434696 0.0012041172 0.0016967032 0.00022958828 -215.27563 0 1067100 -215.27563 -215.27563 4.2057365e-06 4.3949465e-06 4.1435813e-06 4.0786816e-06 -215.27563 0 1067200 -215.27563 -215.27563 1.224481e-08 1.1807111e-08 7.9225942e-09 1.7004726e-08 -215.27563 0 1067201 -215.27563 -215.27563 -3.9453096e-08 -3.9201342e-08 -4.8258252e-08 -3.0899695e-08 -215.27563 0 Loop time of 37.0541 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.275296576 -215.275631735 -215.275631735 Force two-norm initial, final = 0.393571 2.44691e-10 Force max component initial, final = 0.284885 1.50194e-10 Final line search alpha, max atom move = 1 1.50194e-10 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.153 | 34.153 | 34.153 | 0.0 | 92.17 Neigh | 0.68551 | 0.68551 | 0.68551 | 0.0 | 1.85 Comm | 0.51849 | 0.51849 | 0.51849 | 0.0 | 1.40 Output | 0.041326 | 0.041326 | 0.041326 | 0.0 | 0.11 Modify | 0.0025043 | 0.0025043 | 0.0025043 | 0.0 | 0.01 Other | | 1.654 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74118 ave 74118 max 74118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74118 Ave neighs/atom = 638.948 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067201 -215.29382 -215.29382 -7.7580305 94.526948 -76.940071 -40.860969 -215.29382 0 1067300 -215.29408 -215.29408 0.24633593 0.025915253 0.61242393 0.10066861 -215.29408 0 1067400 -215.29408 -215.29408 0.015342657 0.017577909 0.009176886 0.019273177 -215.29408 0 1067500 -215.29408 -215.29408 0.0018237998 0.0029564044 -0.00076813367 0.0032831287 -215.29408 0 1067600 -215.29408 -215.29408 -0.00035460464 -0.000747096 -0.00075532175 0.00043860384 -215.29408 0 1067700 -215.29408 -215.29408 -7.2292952e-07 -7.3464491e-07 -1.2892918e-06 -1.4485181e-07 -215.29408 0 1067800 -215.29408 -215.29408 6.2705446e-10 7.5099919e-11 2.9070662e-09 -1.1010027e-09 -215.29408 0 1067900 -215.29408 -215.29408 -3.102636e-10 2.5308606e-10 6.8253425e-10 -1.8664111e-09 -215.29408 0 1067978 -215.29408 -215.29408 -2.0564989e-09 -1.7983804e-09 -1.4249838e-09 -2.9461326e-09 -215.29408 0 Loop time of 31.7324 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.293824351 -215.294083129 -215.294083129 Force two-norm initial, final = 0.400957 1.19343e-11 Force max component initial, final = 0.294106 9.16714e-12 Final line search alpha, max atom move = 1 9.16714e-12 Iterations, force evaluations = 777 1553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.856 | 29.856 | 29.856 | 0.0 | 94.09 Neigh | 0.33699 | 0.33699 | 0.33699 | 0.0 | 1.06 Comm | 0.38687 | 0.38687 | 0.38687 | 0.0 | 1.22 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.0020809 | 0.0020809 | 0.0020809 | 0.0 | 0.01 Other | | 1.15 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74302 ave 74302 max 74302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74302 Ave neighs/atom = 640.534 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 : 1067978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067978 -215.30341 -215.30341 -3.8195412 91.56384 -82.040595 -20.981868 -215.30341 0 1068000 -215.30356 -215.30356 0.049918308 -0.45603194 -0.28748058 0.89326744 -215.30356 0 1068100 -215.30356 -215.30356 -0.19959816 -0.23652946 -0.2793551 -0.082909913 -215.30356 0 1068200 -215.30356 -215.30356 0.0025554641 -0.26099638 -0.022117745 0.29078052 -215.30356 0 1068300 -215.30356 -215.30356 0.0031206152 -0.028859246 -0.053115374 0.091336465 -215.30356 0 1068400 -215.30356 -215.30356 -0.0051175084 0.016025245 -0.020421114 -0.010956656 -215.30356 0 1068500 -215.30356 -215.30356 0.0062984052 0.0057714512 0.0062644442 0.0068593201 -215.30356 0 1068600 -215.30356 -215.30356 5.7346059e-05 -0.0010465535 0.00029110704 0.00092748468 -215.30356 0 1068700 -215.30356 -215.30356 1.0278555e-06 -0.00014322198 0.00012625478 2.0050774e-05 -215.30356 0 1068800 -215.30356 -215.30356 1.8558515e-08 -7.5828344e-08 1.9782063e-07 -6.6316741e-08 -215.30356 0 1068900 -215.30356 -215.30356 -6.3987634e-09 -9.1094146e-09 -6.4372232e-09 -3.6496524e-09 -215.30356 0 1069000 -215.30356 -215.30356 -9.6729431e-10 -1.2841079e-09 -2.4023433e-09 7.8456826e-10 -215.30356 0 1069056 -215.30356 -215.30356 -2.1296952e-10 -6.0616947e-10 -5.7395214e-12 -2.6999566e-11 -215.30356 0 Loop time of 43.7739 on 1 procs for 1078 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.303411243 -215.303563181 -215.303563181 Force two-norm initial, final = 0.388324 3.14284e-12 Force max component initial, final = 0.284874 1.88509e-12 Final line search alpha, max atom move = 1 1.88509e-12 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.863 | 40.863 | 40.863 | 0.0 | 93.35 Neigh | 0.30226 | 0.30226 | 0.30226 | 0.0 | 0.69 Comm | 0.93326 | 0.93326 | 0.93326 | 0.0 | 2.13 Output | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.00 Modify | 0.0029438 | 0.0029438 | 0.0029438 | 0.0 | 0.01 Other | | 1.672 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74718 ave 74718 max 74718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74718 Ave neighs/atom = 644.121 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 : 1069056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069056 -215.30019 -215.30019 1.6265913 81.40672 -84.221352 7.6944059 -215.30019 0 1069100 -215.3003 -215.3003 -0.20498591 -0.027792246 -0.41347769 -0.1736878 -215.3003 0 1069200 -215.3003 -215.3003 -0.15483485 0.049069666 -0.26170349 -0.25187071 -215.3003 0 1069300 -215.3003 -215.3003 -0.029986714 -0.26321732 -0.17524608 0.34850326 -215.3003 0 1069400 -215.3003 -215.3003 0.049504559 -0.017862243 0.12709818 0.039277743 -215.3003 0 1069500 -215.3003 -215.3003 -0.0022791797 -0.0014033315 -0.0010767598 -0.0043574477 -215.3003 0 1069600 -215.3003 -215.3003 -0.0012038435 -0.00030556062 -0.0030972607 -0.00020870921 -215.3003 0 1069617 -215.3003 -215.3003 0.0011513475 -0.00051595848 0.0036773218 0.00029267937 -215.3003 0 Loop time of 22.6941 on 1 procs for 561 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.300190207 -215.300299593 -215.300299593 Force two-norm initial, final = 0.365296 1.16908e-05 Force max component initial, final = 0.262024 1.14451e-05 Final line search alpha, max atom move = 1 1.14451e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.304 | 21.304 | 21.304 | 0.0 | 93.88 Neigh | 0.028255 | 0.028255 | 0.028255 | 0.0 | 0.12 Comm | 0.55561 | 0.55561 | 0.55561 | 0.0 | 2.45 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.0014887 | 0.0014887 | 0.0014887 | 0.0 | 0.01 Other | | 0.804 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74710 ave 74710 max 74710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74710 Ave neighs/atom = 644.052 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 : 1069617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069617 -215.28117 -215.28117 8.0198867 64.187228 -83.25446 43.126892 -215.28117 0 1069700 -215.28142 -215.28142 -0.10158032 -0.13100886 0.043800398 -0.21753251 -215.28142 0 1069800 -215.28142 -215.28142 0.08686326 0.11489736 -0.026790128 0.17248255 -215.28142 0 1069900 -215.28142 -215.28142 -0.020660944 -0.027256463 -0.018873147 -0.015853223 -215.28142 0 1070000 -215.28142 -215.28142 0.0030416833 0.0026808894 0.0032987472 0.0031454133 -215.28142 0 1070100 -215.28142 -215.28142 7.1630872e-07 5.8676512e-07 5.4035424e-07 1.0218068e-06 -215.28142 0 1070184 -215.28142 -215.28142 2.802384e-09 -2.4747347e-09 -1.3173147e-08 2.4055033e-08 -215.28142 0 Loop time of 23.2676 on 1 procs for 567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.281170893 -215.281424335 -215.281424335 Force two-norm initial, final = 0.354831 8.71277e-11 Force max component initial, final = 0.259018 7.4833e-11 Final line search alpha, max atom move = 1 7.4833e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.485 | 21.485 | 21.485 | 0.0 | 92.34 Neigh | 0.42222 | 0.42222 | 0.42222 | 0.0 | 1.81 Comm | 0.38167 | 0.38167 | 0.38167 | 0.0 | 1.64 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.00 Modify | 0.0015602 | 0.0015602 | 0.0015602 | 0.0 | 0.01 Other | | 0.9771 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 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 : 1070184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070184 -215.24489 -215.24489 15.595258 42.562018 -78.834777 83.058534 -215.24489 0 1070200 -215.24541 -215.24541 -3.1165725 0.031081198 -3.9182656 -5.4625332 -215.24541 0 1070300 -215.24555 -215.24555 -0.56818559 -0.57524968 -1.2401051 0.11079804 -215.24555 0 1070400 -215.24556 -215.24556 -0.84016179 -0.80123888 -0.50883413 -1.2104124 -215.24556 0 1070500 -215.24556 -215.24556 -0.24966975 -0.28078666 -0.34079045 -0.12743214 -215.24556 0 1070600 -215.24557 -215.24557 0.30508497 -0.53629107 -0.042372691 1.4939187 -215.24557 0 1070700 -215.24557 -215.24557 -0.052765989 -0.14103254 0.018429268 -0.035694696 -215.24557 0 1070800 -215.24557 -215.24557 0.035224348 -0.0092323044 0.02057323 0.094332119 -215.24557 0 1070900 -215.24557 -215.24557 -0.063699889 -0.068726165 -0.083976772 -0.038396731 -215.24557 0 1071000 -215.24557 -215.24557 4.69356e-05 0.00036522532 -0.00033438202 0.0001099635 -215.24557 0 1071005 -215.24557 -215.24557 -0.00065521636 -0.002219582 0.00055813655 -0.00030420362 -215.24557 0 Loop time of 34.039 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.24489395 -215.245566975 -215.245566975 Force two-norm initial, final = 0.384404 7.20873e-06 Force max component initial, final = 0.25842 6.90525e-06 Final line search alpha, max atom move = 1 6.90525e-06 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.811 | 30.811 | 30.811 | 0.0 | 90.52 Neigh | 0.92561 | 0.92561 | 0.92561 | 0.0 | 2.72 Comm | 0.57757 | 0.57757 | 0.57757 | 0.0 | 1.70 Output | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.00 Modify | 0.02264 | 0.02264 | 0.02264 | 0.0 | 0.07 Other | | 1.702 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 81 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071005 -215.19184 -215.19184 22.905918 17.939389 -72.527732 123.3061 -215.19184 0 1071100 -215.19318 -215.19318 2.4279853 1.6222403 1.9241469 3.7375686 -215.19318 0 1071200 -215.19319 -215.19319 0.038001227 0.094906708 0.12454545 -0.10544847 -215.19319 0 1071300 -215.19319 -215.19319 0.1668924 0.20882036 -0.093311518 0.38516834 -215.19319 0 1071400 -215.19319 -215.19319 -0.013270743 -0.020591957 -0.076289843 0.057069569 -215.19319 0 1071500 -215.19319 -215.19319 -0.00035650122 -0.0002185831 -0.003471456 0.0026205355 -215.19319 0 1071530 -215.19319 -215.19319 0.00090007813 0.0007123402 0.00081592224 0.001171972 -215.19319 0 Loop time of 22.1566 on 1 procs for 525 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.19183892 -215.193191926 -215.193191926 Force two-norm initial, final = 0.456451 5.11524e-06 Force max component initial, final = 0.383678 3.64593e-06 Final line search alpha, max atom move = 1 3.64593e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.044 | 20.044 | 20.044 | 0.0 | 90.46 Neigh | 0.94622 | 0.94622 | 0.94622 | 0.0 | 4.27 Comm | 0.25222 | 0.25222 | 0.25222 | 0.0 | 1.14 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.021842 | 0.021842 | 0.021842 | 0.0 | 0.10 Other | | 0.8922 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071530 -215.12436 -215.12436 29.277127 -7.2925194 -64.44225 159.56615 -215.12436 0 1071600 -215.12646 -215.12646 1.060571 1.844214 3.0436556 -1.7061565 -215.12646 0 1071700 -215.12651 -215.12651 0.64510838 0.10727815 1.0807847 0.74726232 -215.12651 0 1071800 -215.12652 -215.12652 -0.26451898 -1.2101482 0.38342984 0.033161445 -215.12652 0 1071900 -215.12652 -215.12652 -0.028600909 -0.10087803 -0.028799895 0.043875192 -215.12652 0 1072000 -215.12652 -215.12652 -0.0025114582 -0.0025360359 -0.00068673442 -0.0043116042 -215.12652 0 1072100 -215.12652 -215.12652 -0.00021702291 0.0018299666 -0.0010017857 -0.0014792496 -215.12652 0 1072165 -215.12652 -215.12652 2.5437618e-05 3.4709998e-05 3.1081122e-05 1.0521734e-05 -215.12652 0 Loop time of 26.5938 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.124362644 -215.126524342 -215.126524342 Force two-norm initial, final = 0.546831 1.81272e-07 Force max component initial, final = 0.496574 1.08046e-07 Final line search alpha, max atom move = 1 1.08046e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.03 | 24.03 | 24.03 | 0.0 | 90.36 Neigh | 0.89258 | 0.89258 | 0.89258 | 0.0 | 3.36 Comm | 0.53408 | 0.53408 | 0.53408 | 0.0 | 2.01 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.00 Modify | 0.017985 | 0.017985 | 0.017985 | 0.0 | 0.07 Other | | 1.119 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072165 -215.04619 -215.04619 34.731266 -30.180065 -55.290154 189.66402 -215.04619 0 1072200 -215.04888 -215.04888 -2.1471859 -18.74684 -32.060275 44.365557 -215.04888 0 1072300 -215.04908 -215.04908 -3.2990997 -3.8804214 -1.5352921 -4.4815855 -215.04908 0 1072400 -215.04909 -215.04909 0.60437581 0.73165692 1.0489863 0.032484223 -215.04909 0 1072500 -215.0491 -215.0491 -0.95013016 -0.45659936 -0.34255369 -2.0512374 -215.0491 0 1072600 -215.04911 -215.04911 0.037669775 0.1935743 -0.042584261 -0.037980715 -215.04911 0 1072700 -215.04911 -215.04911 0.043266946 0.041674425 0.059386994 0.02873942 -215.04911 0 1072800 -215.04911 -215.04911 -0.00015967195 0.0008507496 0.001991425 -0.0033211905 -215.04911 0 1072900 -215.04911 -215.04911 -0.00080520771 -0.00010625055 0.00022712618 -0.0025364988 -215.04911 0 1073000 -215.04911 -215.04911 -3.587417e-08 -1.1062556e-09 -7.561104e-08 -3.0905214e-08 -215.04911 0 1073011 -215.04911 -215.04911 -2.6634841e-08 8.9203662e-08 1.6063333e-07 -3.2974151e-07 -215.04911 0 Loop time of 36.9554 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.046191203 -215.049106861 -215.049106861 Force two-norm initial, final = 0.634868 1.18932e-09 Force max component initial, final = 0.590349 1.02607e-09 Final line search alpha, max atom move = 1 1.02607e-09 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.464 | 32.464 | 32.464 | 0.0 | 87.85 Neigh | 2.5284 | 2.5284 | 2.5284 | 0.0 | 6.84 Comm | 0.83821 | 0.83821 | 0.83821 | 0.0 | 2.27 Output | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.00 Modify | 0.018594 | 0.018594 | 0.018594 | 0.0 | 0.05 Other | | 1.106 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 222 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073011 -214.96171 -214.96171 37.763224 -49.579933 -46.224155 209.09376 -214.96171 0 1073100 -214.96509 -214.96509 -0.37677853 -4.0635909 2.8300869 0.10316838 -214.96509 0 1073200 -214.96513 -214.96513 -0.049106896 -0.1743309 -0.068652655 0.095662869 -214.96513 0 1073300 -214.96513 -214.96513 -0.10526474 -0.21233485 -0.013490945 -0.08996844 -214.96513 0 1073400 -214.96513 -214.96513 0.049710919 0.023954872 0.060079424 0.065098461 -214.96513 0 1073500 -214.96513 -214.96513 -8.1392674e-06 0.0015455409 0.0020488597 -0.0036188184 -214.96513 0 1073600 -214.96513 -214.96513 -8.7598456e-06 -0.00017434962 3.2607499e-05 0.00011546258 -214.96513 0 1073700 -214.96513 -214.96513 4.4470298e-06 -1.1151252e-06 1.2886632e-05 1.5695822e-06 -214.96513 0 1073800 -214.96513 -214.96513 -7.6172891e-10 -1.2850982e-07 3.9937985e-08 8.628665e-08 -214.96513 0 1073900 -214.96513 -214.96513 1.7936137e-08 1.6132971e-08 4.6255738e-08 -8.580299e-09 -214.96513 0 1074000 -214.96513 -214.96513 6.3842605e-10 -7.7267732e-13 2.4518969e-09 -5.3584612e-10 -214.96513 0 1074018 -214.96513 -214.96513 1.3453707e-09 -2.6198905e-09 2.6341802e-09 4.0218223e-09 -214.96513 0 Loop time of 41.5944 on 1 procs for 1007 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.961706408 -214.965129434 -214.965129434 Force two-norm initial, final = 0.698269 1.73367e-11 Force max component initial, final = 0.650975 1.25177e-11 Final line search alpha, max atom move = 1 1.25177e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.544 | 38.544 | 38.544 | 0.0 | 92.67 Neigh | 0.84869 | 0.84869 | 0.84869 | 0.0 | 2.04 Comm | 0.70518 | 0.70518 | 0.70518 | 0.0 | 1.70 Output | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.00 Modify | 0.023046 | 0.023046 | 0.023046 | 0.0 | 0.06 Other | | 1.473 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 83 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074018 -214.87523 -214.87523 39.628095 -63.32734 -37.346232 219.55786 -214.87523 0 1074100 -214.87881 -214.87881 -1.5462235 3.5617444 0.14739316 -8.347808 -214.87881 0 1074200 -214.87885 -214.87885 -1.0480587 0.47148778 -2.5136388 -1.102025 -214.87885 0 1074300 -214.87885 -214.87885 -0.39942792 -0.38836937 -0.5780145 -0.23189987 -214.87885 0 1074400 -214.87885 -214.87885 0.20219798 0.67275182 -0.032985152 -0.033172738 -214.87885 0 1074500 -214.87885 -214.87885 -0.024880065 0.052715787 -0.12199378 -0.0053622069 -214.87885 0 1074600 -214.87885 -214.87885 -0.063612253 -0.054109808 -0.046433907 -0.090293045 -214.87885 0 1074700 -214.87885 -214.87885 -0.00060443707 0.029245708 -0.031580476 0.00052145718 -214.87885 0 1074800 -214.87885 -214.87885 -0.00034416661 -0.0072525787 0.0057880081 0.00043207079 -214.87885 0 1074900 -214.87885 -214.87885 -7.231033e-05 4.0939891e-05 -0.00014437654 -0.00011349434 -214.87885 0 1075000 -214.87885 -214.87885 -6.1105969e-06 -2.5122538e-05 -1.3309526e-05 2.0100273e-05 -214.87885 0 1075100 -214.87885 -214.87885 -7.0751444e-07 1.4002271e-06 -2.5426526e-07 -3.2685052e-06 -214.87885 0 1075200 -214.87885 -214.87885 -2.8997747e-09 -2.8838857e-09 9.7808327e-09 -1.5596271e-08 -214.87885 0 1075206 -214.87885 -214.87885 -2.1493664e-09 -5.6537277e-09 6.0261439e-09 -6.8205153e-09 -214.87885 0 Loop time of 48.9534 on 1 procs for 1188 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.875233313 -214.878854739 -214.878854739 Force two-norm initial, final = 0.735225 4.14138e-11 Force max component initial, final = 0.683729 2.12342e-11 Final line search alpha, max atom move = 1 2.12342e-11 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.007 | 45.007 | 45.007 | 0.0 | 91.94 Neigh | 1.1597 | 1.1597 | 1.1597 | 0.0 | 2.37 Comm | 0.86956 | 0.86956 | 0.86956 | 0.0 | 1.78 Output | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.00 Modify | 0.0031948 | 0.0031948 | 0.0031948 | 0.0 | 0.01 Other | | 1.913 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75026 ave 75026 max 75026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75026 Ave neighs/atom = 646.776 Neighbor list builds = 95 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075206 -214.79066 -214.79066 39.118415 -71.115736 -30.005307 218.47629 -214.79066 0 1075300 -214.79407 -214.79407 -0.59735198 -0.59763031 -0.55166942 -0.64275621 -214.79407 0 1075400 -214.79415 -214.79415 -0.05898518 -0.254743 0.051660256 0.0261272 -214.79415 0 1075500 -214.79415 -214.79415 0.0077137521 0.0013983824 0.018527245 0.0032156285 -214.79415 0 1075600 -214.79415 -214.79415 -0.00054854585 0.0001758038 -0.00069986588 -0.0011215755 -214.79415 0 1075696 -214.79415 -214.79415 3.4489469e-09 -2.2406617e-08 -4.3966983e-09 3.7150156e-08 -214.79415 0 Loop time of 20.7439 on 1 procs for 490 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 = -214.790663229 -214.794149076 -214.794149076 Force two-norm initial, final = 0.735574 6.07798e-10 Force max component initial, final = 0.68055 1.15694e-10 Final line search alpha, max atom move = 0.5 5.78472e-11 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.433 | 18.433 | 18.433 | 0.0 | 88.86 Neigh | 0.91655 | 0.91655 | 0.91655 | 0.0 | 4.42 Comm | 0.41654 | 0.41654 | 0.41654 | 0.0 | 2.01 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0013654 | 0.0013654 | 0.0013654 | 0.0 | 0.01 Other | | 0.9761 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74970 ave 74970 max 74970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74970 Ave neighs/atom = 646.293 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075696 -214.80115 -214.80115 -3.2046165 0.38361121 7.7010031 -17.698464 -214.80115 0 1075700 -214.80116 -214.80116 9.8832047 12.814463 14.1917 2.6434506 -214.80116 0 1075800 -214.80117 -214.80117 0.021388387 0.8276157 -0.40983277 -0.35361777 -214.80117 0 1075900 -214.80117 -214.80117 0.0089228721 -0.020705875 0.025292118 0.022182373 -214.80117 0 1076000 -214.80117 -214.80117 -0.018514606 -0.036670408 0.030512379 -0.049385788 -214.80117 0 1076100 -214.80117 -214.80117 -0.0018688483 -0.0048642107 -0.0067409863 0.0059986521 -214.80117 0 1076200 -214.80117 -214.80117 3.9283995e-06 2.6656728e-05 -2.0954601e-05 6.0830715e-06 -214.80117 0 1076300 -214.80117 -214.80117 2.0932447e-09 4.5647958e-11 5.0620258e-09 1.1720604e-09 -214.80117 0 1076400 -214.80117 -214.80117 1.6606343e-09 1.6914602e-09 2.7667198e-09 5.2372279e-10 -214.80117 0 1076472 -214.80117 -214.80117 1.2977094e-10 1.5591486e-10 1.7979704e-10 5.3600918e-11 -214.80117 0 Loop time of 31.5223 on 1 procs for 776 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.801149748 -214.801173301 -214.801173301 Force two-norm initial, final = 0.0612123 1.11295e-12 Force max component initial, final = 0.0551461 5.60198e-13 Final line search alpha, max atom move = 1 5.60198e-13 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.284 | 29.284 | 29.284 | 0.0 | 92.90 Neigh | 0.42231 | 0.42231 | 0.42231 | 0.0 | 1.34 Comm | 0.57452 | 0.57452 | 0.57452 | 0.0 | 1.82 Output | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.00 Modify | 0.0020962 | 0.0020962 | 0.0020962 | 0.0 | 0.01 Other | | 1.239 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74990 ave 74990 max 74990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74990 Ave neighs/atom = 646.466 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076472 -214.71895 -214.71895 36.340655 -74.613093 -22.573714 206.20877 -214.71895 0 1076500 -214.72173 -214.72173 -14.118885 -10.476272 0.97684899 -32.85723 -214.72173 0 1076600 -214.72198 -214.72198 0.54436122 0.21152066 0.30222128 1.1193417 -214.72198 0 1076700 -214.72199 -214.72199 0.40983573 0.043584264 0.52152086 0.66440208 -214.72199 0 1076800 -214.72199 -214.72199 0.24422501 0.089041564 0.57844914 0.065184326 -214.72199 0 1076900 -214.72199 -214.72199 0.61372346 0.79173562 0.61679378 0.43264098 -214.72199 0 1077000 -214.72199 -214.72199 -0.066194208 -0.23334671 0.064829097 -0.030065008 -214.72199 0 1077100 -214.72199 -214.72199 -0.038866185 -0.17427693 -0.068494921 0.1261733 -214.72199 0 1077198 -214.72199 -214.72199 0.0081449743 -0.0016218982 0.014272841 0.011783981 -214.72199 0 Loop time of 30.6391 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.718952875 -214.721993043 -214.721993043 Force two-norm initial, final = 0.699612 6.23604e-05 Force max component initial, final = 0.642504 4.44811e-05 Final line search alpha, max atom move = 1 4.44811e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.518 | 27.518 | 27.518 | 0.0 | 89.81 Neigh | 1.4112 | 1.4112 | 1.4112 | 0.0 | 4.61 Comm | 0.38894 | 0.38894 | 0.38894 | 0.0 | 1.27 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.0020258 | 0.0020258 | 0.0020258 | 0.0 | 0.01 Other | | 1.318 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74954 ave 74954 max 74954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74954 Ave neighs/atom = 646.155 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077198 -214.64762 -214.64762 33.237508 -72.163876 -17.175173 189.05157 -214.64762 0 1077200 -214.64785 -214.64785 20.274873 30.410712 26.643237 3.7706706 -214.64785 0 1077300 -214.65007 -214.65007 -0.48113445 0.87069417 0.5460889 -2.8601864 -214.65007 0 1077400 -214.65011 -214.65011 0.52863512 -0.7442568 3.8975421 -1.56738 -214.65011 0 1077500 -214.65012 -214.65012 0.091152254 0.53549733 0.20893029 -0.47097085 -214.65012 0 1077600 -214.65012 -214.65012 0.00790641 0.12760509 -0.023127294 -0.080758567 -214.65012 0 1077700 -214.65012 -214.65012 0.00036297693 0.001831184 0.0038569653 -0.0045992185 -214.65012 0 1077800 -214.65012 -214.65012 7.5403526e-05 7.7675393e-05 0.00017655686 -2.8021675e-05 -214.65012 0 1077900 -214.65012 -214.65012 1.7971505e-06 3.5277877e-06 -7.6735367e-07 2.6310174e-06 -214.65012 0 1078000 -214.65012 -214.65012 4.6534328e-09 1.4657614e-08 -3.0759274e-10 -3.8972326e-10 -214.65012 0 1078074 -214.65012 -214.65012 -2.444955e-09 -3.5854527e-09 -3.2232135e-09 -5.2619877e-10 -214.65012 0 Loop time of 36.7321 on 1 procs for 876 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.64761568 -214.650117057 -214.650117057 Force two-norm initial, final = 0.644372 2.16536e-11 Force max component initial, final = 0.589206 1.11801e-11 Final line search alpha, max atom move = 1 1.11801e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.214 | 33.214 | 33.214 | 0.0 | 90.42 Neigh | 1.4723 | 1.4723 | 1.4723 | 0.0 | 4.01 Comm | 0.58209 | 0.58209 | 0.58209 | 0.0 | 1.58 Output | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.00 Modify | 0.0022936 | 0.0022936 | 0.0022936 | 0.0 | 0.01 Other | | 1.461 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 Neighbor list builds = 124 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078074 -214.58572 -214.58572 28.937976 -66.210437 -12.923607 165.94797 -214.58572 0 1078100 -214.5874 -214.5874 9.2438166 13.33878 -2.7400649 17.132735 -214.5874 0 1078200 -214.5876 -214.5876 -0.28155498 -0.3056652 -0.7507088 0.21170908 -214.5876 0 1078300 -214.58761 -214.58761 1.7421215 1.45808 3.3262694 0.44201512 -214.58761 0 1078400 -214.58761 -214.58761 -0.030350897 0.07785133 0.16322225 -0.33212627 -214.58761 0 1078500 -214.58761 -214.58761 -0.0043851242 0.014224633 -0.0073679861 -0.020012019 -214.58761 0 1078600 -214.58761 -214.58761 0.00070582198 0.0017739775 0.001086789 -0.00074330053 -214.58761 0 1078700 -214.58761 -214.58761 0.00039289745 0.00053820723 0.00043850089 0.00020198422 -214.58761 0 1078800 -214.58761 -214.58761 3.4956464e-07 1.2402408e-05 -1.1085336e-05 -2.6837879e-07 -214.58761 0 1078900 -214.58761 -214.58761 9.4674471e-07 -1.5469036e-06 3.0666778e-06 1.32046e-06 -214.58761 0 1079000 -214.58761 -214.58761 3.9692529e-07 1.5933066e-09 6.2725922e-07 5.6192336e-07 -214.58761 0 1079100 -214.58761 -214.58761 1.4912296e-06 1.8541304e-06 2.7191225e-06 -9.9564131e-08 -214.58761 0 1079192 -214.58761 -214.58761 -2.8619786e-09 9.9619675e-09 -3.8654917e-10 -1.8161354e-08 -214.58761 0 Loop time of 45.6666 on 1 procs for 1118 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.585720446 -214.587610214 -214.587610214 Force two-norm initial, final = 0.568247 1.43825e-10 Force max component initial, final = 0.517333 5.66088e-11 Final line search alpha, max atom move = 1 5.66088e-11 Iterations, force evaluations = 1118 2235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.227 | 42.227 | 42.227 | 0.0 | 92.47 Neigh | 0.90802 | 0.90802 | 0.90802 | 0.0 | 1.99 Comm | 0.5928 | 0.5928 | 0.5928 | 0.0 | 1.30 Output | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.00 Modify | 0.023521 | 0.023521 | 0.023521 | 0.0 | 0.05 Other | | 1.915 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 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 : 1079192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079192 -214.53472 -214.53472 24.239936 -55.855601 -9.2126586 137.78807 -214.53472 0 1079200 -214.53562 -214.53562 25.162035 -19.873529 58.873091 36.486543 -214.53562 0 1079300 -214.53597 -214.53597 -1.7642274 -3.0804349 -1.8826172 -0.32963021 -214.53597 0 1079400 -214.53599 -214.53599 0.39323034 0.3320798 1.4137888 -0.5661776 -214.53599 0 1079500 -214.536 -214.536 0.070132461 0.4429046 -0.049260061 -0.18324715 -214.536 0 1079600 -214.53601 -214.53601 -0.2673249 -0.8309414 0.17420361 -0.14523691 -214.53601 0 1079700 -214.53601 -214.53601 -0.034159642 0.006512011 -0.023708055 -0.085282883 -214.53601 0 1079800 -214.53601 -214.53601 0.086394911 0.10434382 0.040666606 0.11417431 -214.53601 0 1079900 -214.53601 -214.53601 -0.00030587381 0.0088517272 -0.022821484 0.013052136 -214.53601 0 1080000 -214.53601 -214.53601 -0.0085711127 -0.011859306 -0.005508553 -0.0083454789 -214.53601 0 1080100 -214.53601 -214.53601 -0.0042604944 -0.0034345976 -0.0071988443 -0.0021480413 -214.53601 0 1080200 -214.53601 -214.53601 0.00048515626 0.0017307887 -0.0001398668 -0.00013545311 -214.53601 0 1080300 -214.53601 -214.53601 3.7228432e-05 1.2947559e-05 6.1243446e-05 3.749429e-05 -214.53601 0 1080400 -214.53601 -214.53601 3.059687e-05 -2.69506e-05 0.00011480183 3.9393775e-06 -214.53601 0 1080500 -214.53601 -214.53601 4.140581e-07 4.2922874e-07 4.1565277e-07 3.9729278e-07 -214.53601 0 1080600 -214.53601 -214.53601 -5.7828067e-08 -4.5253001e-08 -6.2150142e-08 -6.6081057e-08 -214.53601 0 1080662 -214.53601 -214.53601 -6.5790059e-09 -5.73003e-09 -2.9890735e-09 -1.1017914e-08 -214.53601 0 Loop time of 60.12 on 1 procs for 1470 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.534718943 -214.536007932 -214.536007932 Force two-norm initial, final = 0.472516 4.90819e-11 Force max component initial, final = 0.429644 3.43518e-11 Final line search alpha, max atom move = 1 3.43518e-11 Iterations, force evaluations = 1470 2939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.579 | 55.579 | 55.579 | 0.0 | 92.45 Neigh | 1.0373 | 1.0373 | 1.0373 | 0.0 | 1.73 Comm | 1.0507 | 1.0507 | 1.0507 | 0.0 | 1.75 Output | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.00 Modify | 0.0039818 | 0.0039818 | 0.0039818 | 0.0 | 0.01 Other | | 2.448 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74662 ave 74662 max 74662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74662 Ave neighs/atom = 643.638 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080662 -214.49564 -214.49564 18.467102 -44.18423 -6.3896954 105.97523 -214.49564 0 1080700 -214.49635 -214.49635 0.16682094 -0.1317774 0.92113265 -0.28889245 -214.49635 0 1080800 -214.4964 -214.4964 1.0365331 0.42550654 2.4319084 0.25218444 -214.4964 0 1080900 -214.4964 -214.4964 0.021836866 0.0039727604 0.37284288 -0.31130504 -214.4964 0 1081000 -214.4964 -214.4964 0.015764197 0.023976038 0.0097642659 0.013552287 -214.4964 0 1081100 -214.4964 -214.4964 9.7814513e-06 0.00013756705 -3.7907458e-05 -7.0315239e-05 -214.4964 0 1081200 -214.4964 -214.4964 5.2803706e-07 4.8247533e-07 5.2386413e-07 5.7777171e-07 -214.4964 0 1081300 -214.4964 -214.4964 -1.0802324e-08 7.7350173e-09 -3.2909218e-08 -7.2327705e-09 -214.4964 0 1081374 -214.4964 -214.4964 4.2008181e-09 1.0446478e-08 -9.360683e-10 3.092045e-09 -214.4964 0 Loop time of 28.934 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 = energy tolerance Energy initial, next-to-last, final = -214.49564274 -214.496402609 -214.496402609 Force two-norm initial, final = 0.364751 3.49124e-11 Force max component initial, final = 0.330511 3.25891e-11 Final line search alpha, max atom move = 1 3.25891e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.912 | 26.912 | 26.912 | 0.0 | 93.01 Neigh | 0.39367 | 0.39367 | 0.39367 | 0.0 | 1.36 Comm | 0.57152 | 0.57152 | 0.57152 | 0.0 | 1.98 Output | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.00 Modify | 0.022355 | 0.022355 | 0.022355 | 0.0 | 0.08 Other | | 1.034 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74638 ave 74638 max 74638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74638 Ave neighs/atom = 643.431 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 : 1081374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081374 -214.46917 -214.46917 12.859263 -30.126853 -3.652983 72.357626 -214.46917 0 1081400 -214.4695 -214.4695 0.081579361 1.4282987 -2.0578927 0.87433207 -214.4695 0 1081500 -214.46953 -214.46953 -0.1057546 -0.0044070537 -0.051018341 -0.26183841 -214.46953 0 1081600 -214.46953 -214.46953 -0.074051067 -0.026266008 -0.13857966 -0.057307538 -214.46953 0 1081700 -214.46953 -214.46953 -0.067389408 -0.077713892 -0.031329167 -0.093125164 -214.46953 0 1081800 -214.46953 -214.46953 0.0034859064 -0.0043504796 0.0082132693 0.0065949296 -214.46953 0 1081900 -214.46953 -214.46953 -0.0016708864 -0.00080779533 -0.0042887079 8.3843983e-05 -214.46953 0 1081904 -214.46953 -214.46953 0.0026154665 0.0036303757 0.00080633928 0.0034096847 -214.46953 0 Loop time of 21.7779 on 1 procs for 530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.469174418 -214.469528632 -214.469528632 Force two-norm initial, final = 0.248889 2.16656e-05 Force max component initial, final = 0.2257 1.13261e-05 Final line search alpha, max atom move = 1 1.13261e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.854 | 19.854 | 19.854 | 0.0 | 91.17 Neigh | 0.51605 | 0.51605 | 0.51605 | 0.0 | 2.37 Comm | 0.35767 | 0.35767 | 0.35767 | 0.0 | 1.64 Output | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.00 Modify | 0.0014389 | 0.0014389 | 0.0014389 | 0.0 | 0.01 Other | | 1.048 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74602 ave 74602 max 74602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74602 Ave neighs/atom = 643.121 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 : 1081904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081904 -214.45574 -214.45574 6.2470808 -15.731226 -1.8933456 36.365814 -214.45574 0 1082000 -214.45584 -214.45584 -0.15874901 0.49930554 -0.69795804 -0.27759452 -214.45584 0 1082100 -214.45584 -214.45584 0.11883014 0.75158301 0.42386648 -0.81895906 -214.45584 0 1082200 -214.45584 -214.45584 0.091997572 -0.13488752 0.40664938 0.004230855 -214.45584 0 1082300 -214.45584 -214.45584 -0.0049178582 0.00049951338 0.0014037735 -0.016656861 -214.45584 0 1082400 -214.45584 -214.45584 0.00010508716 0.00027335484 0.0018911938 -0.0018492872 -214.45584 0 1082500 -214.45584 -214.45584 -6.1330936e-05 -5.0392723e-05 -5.4343264e-05 -7.925682e-05 -214.45584 0 1082600 -214.45584 -214.45584 -2.2342589e-05 -2.7798824e-05 -5.3167216e-05 1.3938274e-05 -214.45584 0 1082673 -214.45584 -214.45584 -1.4938896e-08 -6.6782208e-08 3.8220921e-08 -1.62554e-08 -214.45584 0 Loop time of 31.0006 on 1 procs for 769 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -214.45574433 -214.455840432 -214.455840432 Force two-norm initial, final = 0.125962 6.93407e-09 Force max component initial, final = 0.113445 1.21435e-09 Final line search alpha, max atom move = 0.5 6.07176e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.178 | 29.178 | 29.178 | 0.0 | 94.12 Neigh | 0.19919 | 0.19919 | 0.19919 | 0.0 | 0.64 Comm | 0.42806 | 0.42806 | 0.42806 | 0.0 | 1.38 Output | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.00 Modify | 0.01835 | 0.01835 | 0.01835 | 0.0 | 0.06 Other | | 1.177 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74602 ave 74602 max 74602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74602 Ave neighs/atom = 643.121 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 : 1082673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082673 -214.45555 -214.45555 0.1834071 -0.3409543 0.06235848 0.82881711 -214.45555 0 1082700 -214.45555 -214.45555 -0.088329111 -0.024100642 -0.30979585 0.068909157 -214.45555 0 1082800 -214.45555 -214.45555 -0.097108115 0.00084470276 -0.061804702 -0.23036435 -214.45555 0 1082900 -214.45555 -214.45555 0.010515178 -0.037244736 0.0066988495 0.062091422 -214.45555 0 1083000 -214.45555 -214.45555 0.025373417 -0.010065159 0.039511087 0.046674322 -214.45555 0 1083100 -214.45555 -214.45555 -0.0050307642 -0.088226977 0.01347043 0.059664255 -214.45555 0 1083200 -214.45555 -214.45555 -0.010749415 -0.036360085 0.055603741 -0.051491901 -214.45555 0 1083300 -214.45555 -214.45555 -0.008596251 -0.048805725 -0.016104916 0.039121888 -214.45555 0 1083347 -214.45555 -214.45555 0.0012581372 -0.00061106616 0.0056214169 -0.001235939 -214.45555 0 Loop time of 27.0475 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.455547467 -214.45555454 -214.45555454 Force two-norm initial, final = 0.00689533 2.40001e-05 Force max component initial, final = 0.00258568 1.75373e-05 Final line search alpha, max atom move = 1 1.75373e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.497 | 25.497 | 25.497 | 0.0 | 94.27 Neigh | 0.0039833 | 0.0039833 | 0.0039833 | 0.0 | 0.01 Comm | 0.47351 | 0.47351 | 0.47351 | 0.0 | 1.75 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.022141 | 0.022141 | 0.022141 | 0.0 | 0.08 Other | | 1.051 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74598 ave 74598 max 74598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74598 Ave neighs/atom = 643.086 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 : 1083347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083347 -214.46859 -214.46859 -6.0537015 14.587788 1.99118 -34.740072 -214.46859 0 1083400 -214.46867 -214.46867 0.45198769 -0.6975427 0.66907032 1.3844354 -214.46867 0 1083500 -214.46868 -214.46868 0.24884827 0.17135435 0.065752166 0.50943829 -214.46868 0 1083600 -214.46868 -214.46868 0.26945214 0.35521108 0.4011543 0.051991034 -214.46868 0 1083700 -214.46868 -214.46868 0.17815041 -1.773779 0.78220874 1.5260215 -214.46868 0 1083800 -214.46868 -214.46868 0.009921022 0.020418629 0.020930231 -0.011585794 -214.46868 0 1083900 -214.46868 -214.46868 0.0063944283 0.0055259655 0.020334142 -0.0066768223 -214.46868 0 1084000 -214.46868 -214.46868 0.00096370703 -0.000608354 0.0029452027 0.00055427242 -214.46868 0 1084100 -214.46868 -214.46868 -3.5663404e-05 -0.00099604287 0.00038403572 0.00050501694 -214.46868 0 1084200 -214.46868 -214.46868 2.0190012e-05 -8.162859e-06 -7.2914546e-06 7.6024348e-05 -214.46868 0 1084252 -214.46868 -214.46868 -8.7387268e-06 -5.681235e-06 -5.833557e-06 -1.4701389e-05 -214.46868 0 Loop time of 36.5182 on 1 procs for 905 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.46859109 -214.46867899 -214.46867899 Force two-norm initial, final = 0.119804 5.65124e-08 Force max component initial, final = 0.10838 4.58655e-08 Final line search alpha, max atom move = 1 4.58655e-08 Iterations, force evaluations = 905 1809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.069 | 34.069 | 34.069 | 0.0 | 93.29 Neigh | 0.3761 | 0.3761 | 0.3761 | 0.0 | 1.03 Comm | 0.46969 | 0.46969 | 0.46969 | 0.0 | 1.29 Output | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.00 Modify | 0.0024748 | 0.0024748 | 0.0024748 | 0.0 | 0.01 Other | | 1.601 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74598 ave 74598 max 74598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74598 Ave neighs/atom = 643.086 Neighbor list builds = 31 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 : 1084252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084252 -214.49468 -214.49468 -12.443537 28.476966 3.722032 -69.529608 -214.49468 0 1084300 -214.495 -214.495 -0.73325137 -1.0955163 -0.82334033 -0.28089745 -214.495 0 1084400 -214.49501 -214.49501 -0.56503168 -1.3010365 -0.62295611 0.22889759 -214.49501 0 1084500 -214.49501 -214.49501 0.45743521 0.57144889 0.65139203 0.14946471 -214.49501 0 1084600 -214.49501 -214.49501 -0.057799561 0.025121408 -0.31131668 0.11279659 -214.49501 0 1084700 -214.49501 -214.49501 -0.00099325849 -0.0013148485 0.0020696609 -0.0037345879 -214.49501 0 1084800 -214.49501 -214.49501 -0.00045812708 -0.00010009432 -0.00070943664 -0.00056485029 -214.49501 0 1084900 -214.49501 -214.49501 -7.3164555e-06 -3.0474727e-06 -1.276736e-05 -6.1345334e-06 -214.49501 0 1085000 -214.49501 -214.49501 -1.6351696e-08 -1.0585078e-06 -1.0268065e-06 2.0362592e-06 -214.49501 0 1085100 -214.49501 -214.49501 1.3568356e-09 2.187611e-09 1.7154662e-09 1.6742949e-10 -214.49501 0 1085161 -214.49501 -214.49501 -1.4739624e-09 6.6570861e-09 -7.4784701e-09 -3.6005032e-09 -214.49501 0 Loop time of 36.8302 on 1 procs for 909 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.494676918 -214.495011107 -214.495011107 Force two-norm initial, final = 0.238618 3.89222e-11 Force max component initial, final = 0.216903 2.3328e-11 Final line search alpha, max atom move = 1 2.3328e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.049 | 34.049 | 34.049 | 0.0 | 92.45 Neigh | 0.36126 | 0.36126 | 0.36126 | 0.0 | 0.98 Comm | 0.6259 | 0.6259 | 0.6259 | 0.0 | 1.70 Output | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.00 Modify | 0.018738 | 0.018738 | 0.018738 | 0.0 | 0.05 Other | | 1.775 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74646 ave 74646 max 74646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74646 Ave neighs/atom = 643.5 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 : 1085161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085161 -214.53338 -214.53338 -17.903682 41.633039 6.083047 -101.42713 -214.53338 0 1085200 -214.53405 -214.53405 -1.3917143 -0.86970568 -0.94620537 -2.3592317 -214.53405 0 1085300 -214.53409 -214.53409 2.1111725 1.4481021 3.0894084 1.796007 -214.53409 0 1085400 -214.5341 -214.5341 0.090855522 0.29685151 -0.47346473 0.44917978 -214.5341 0 1085500 -214.5341 -214.5341 0.25016307 -0.35334991 0.41676898 0.68707013 -214.5341 0 1085600 -214.5341 -214.5341 0.30706058 0.070164462 0.33739937 0.5136179 -214.5341 0 1085700 -214.5341 -214.5341 -0.019282409 0.041328717 -0.043920094 -0.05525585 -214.5341 0 1085800 -214.5341 -214.5341 0.0013187001 -0.0029004604 0.016983348 -0.010126787 -214.5341 0 1085900 -214.5341 -214.5341 -0.022172707 -0.023287813 -0.017913003 -0.025317305 -214.5341 0 1086000 -214.5341 -214.5341 -6.1766767e-05 -0.00010162088 -8.5172995e-06 -7.5162125e-05 -214.5341 0 1086100 -214.5341 -214.5341 -1.5651742e-06 5.0240033e-06 1.4222353e-05 -2.3941879e-05 -214.5341 0 1086200 -214.5341 -214.5341 -9.5019175e-09 3.0737439e-08 -2.8646473e-08 -3.0596719e-08 -214.5341 0 1086300 -214.5341 -214.5341 -2.5305813e-09 -5.8909084e-09 -8.4281639e-09 6.7273283e-09 -214.5341 0 1086305 -214.5341 -214.5341 -5.2821884e-10 3.3274372e-09 4.5291483e-09 -9.4412421e-09 -214.5341 0 Loop time of 47.4568 on 1 procs for 1144 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.533378372 -214.534101286 -214.534101286 Force two-norm initial, final = 0.348307 3.58027e-11 Force max component initial, final = 0.316376 2.94519e-11 Final line search alpha, max atom move = 1 2.94519e-11 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.567 | 43.567 | 43.567 | 0.0 | 91.80 Neigh | 1.377 | 1.377 | 1.377 | 0.0 | 2.90 Comm | 0.84174 | 0.84174 | 0.84174 | 0.0 | 1.77 Output | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.00 Modify | 0.0030704 | 0.0030704 | 0.0030704 | 0.0 | 0.01 Other | | 1.667 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74686 ave 74686 max 74686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74686 Ave neighs/atom = 643.845 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086305 -214.58401 -214.58401 -22.937038 53.222323 9.0269857 -131.06042 -214.58401 0 1086400 -214.58522 -214.58522 -0.11261249 0.19059948 -0.13298368 -0.39545327 -214.58522 0 1086500 -214.58523 -214.58523 -0.46465131 -0.80105522 -0.051515106 -0.5413836 -214.58523 0 1086600 -214.58524 -214.58524 0.060163977 0.72018353 -0.59234769 0.052656089 -214.58524 0 1086700 -214.58524 -214.58524 -0.030487749 -0.01686461 -0.076748747 0.0021501084 -214.58524 0 1086800 -214.58524 -214.58524 -0.0053107619 -0.0086762246 -0.019929575 0.012673514 -214.58524 0 1086900 -214.58524 -214.58524 -0.0058002224 -0.0080228191 0.001231235 -0.010609083 -214.58524 0 1087000 -214.58524 -214.58524 -0.0032121345 -0.0026469767 -0.0036220889 -0.0033673379 -214.58524 0 1087100 -214.58524 -214.58524 -0.0010216231 -0.0020699738 -0.00045097703 -0.00054391849 -214.58524 0 1087112 -214.58524 -214.58524 -9.8009111e-05 0.00012964128 -0.00023488161 -0.000188787 -214.58524 0 Loop time of 33.3703 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.584012309 -214.585237327 -214.585237327 Force two-norm initial, final = 0.449586 1.66777e-06 Force max component initial, final = 0.408748 7.32443e-07 Final line search alpha, max atom move = 1 7.32443e-07 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.541 | 30.541 | 30.541 | 0.0 | 91.52 Neigh | 0.89896 | 0.89896 | 0.89896 | 0.0 | 2.69 Comm | 0.6166 | 0.6166 | 0.6166 | 0.0 | 1.85 Output | 0.020892 | 0.020892 | 0.020892 | 0.0 | 0.06 Modify | 0.042899 | 0.042899 | 0.042899 | 0.0 | 0.13 Other | | 1.25 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74786 ave 74786 max 74786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74786 Ave neighs/atom = 644.707 Neighbor list builds = 72 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 : 1087112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087112 -214.64555 -214.64555 -27.47131 61.975891 12.286596 -156.67642 -214.64555 0 1087200 -214.64731 -214.64731 -5.6438354 -5.1379997 -5.2534197 -6.5400868 -214.64731 0 1087300 -214.64734 -214.64734 0.35373399 0.37718968 0.75839959 -0.074387288 -214.64734 0 1087400 -214.64734 -214.64734 0.13458608 0.49261283 -0.15750784 0.068653245 -214.64734 0 1087500 -214.64734 -214.64734 -0.023706442 -0.13441537 0.071846363 -0.0085503183 -214.64734 0 1087600 -214.64734 -214.64734 -0.012001014 -0.0093146069 -0.011917697 -0.014770738 -214.64734 0 1087700 -214.64734 -214.64734 -2.1247215e-05 -3.0129747e-05 0.00017036746 -0.00020397936 -214.64734 0 1087800 -214.64734 -214.64734 -3.3504272e-07 -2.8642311e-06 1.2605054e-06 5.9859761e-07 -214.64734 0 1087900 -214.64734 -214.64734 6.3412143e-07 6.653742e-07 5.8070547e-07 6.5628464e-07 -214.64734 0 1087965 -214.64734 -214.64734 -7.3259163e-10 -2.4564913e-10 1.7849829e-09 -3.7371087e-09 -214.64734 0 Loop time of 35.5914 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.645552019 -214.647343179 -214.647343179 Force two-norm initial, final = 0.535909 2.53767e-11 Force max component initial, final = 0.488545 1.16546e-11 Final line search alpha, max atom move = 1 1.16546e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.36 | 32.36 | 32.36 | 0.0 | 90.92 Neigh | 1.0512 | 1.0512 | 1.0512 | 0.0 | 2.95 Comm | 0.75104 | 0.75104 | 0.75104 | 0.0 | 2.11 Output | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.00 Modify | 0.0023766 | 0.0023766 | 0.0023766 | 0.0 | 0.01 Other | | 1.426 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 Neighbor list builds = 91 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 : 1087965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087965 -214.71653 -214.71653 -31.269667 67.992902 16.365176 -178.16708 -214.71653 0 1088000 -214.7186 -214.7186 9.448272 6.5135254 7.6369589 14.194332 -214.7186 0 1088100 -214.71885 -214.71885 0.75869847 0.11533413 1.6643543 0.49640698 -214.71885 0 1088200 -214.7189 -214.7189 -0.10267511 -0.0943833 -0.059698803 -0.15394321 -214.7189 0 1088300 -214.7189 -214.7189 -0.093133662 -0.10837922 -0.1460135 -0.025008264 -214.7189 0 1088400 -214.7189 -214.7189 -0.0033853191 0.051568739 -0.037732736 -0.023991961 -214.7189 0 1088500 -214.7189 -214.7189 0.030121522 0.056759639 0.0017101539 0.031894773 -214.7189 0 1088600 -214.7189 -214.7189 0.00047931108 0.0047498557 -0.004389972 0.0010780496 -214.7189 0 1088700 -214.7189 -214.7189 -1.8964763e-05 -0.00013958216 0.00012787467 -4.5186808e-05 -214.7189 0 1088800 -214.7189 -214.7189 -5.7381933e-08 -2.334403e-07 1.0130979e-07 -4.0015289e-08 -214.7189 0 1088857 -214.7189 -214.7189 2.4114734e-09 1.3521407e-08 -2.0116585e-08 1.3829599e-08 -214.7189 0 Loop time of 37.6695 on 1 procs for 892 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.716532824 -214.718899655 -214.718899655 Force two-norm initial, final = 0.607207 9.25587e-11 Force max component initial, final = 0.55543 6.27007e-11 Final line search alpha, max atom move = 1 6.27007e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.772 | 33.772 | 33.772 | 0.0 | 89.65 Neigh | 1.6635 | 1.6635 | 1.6635 | 0.0 | 4.42 Comm | 0.79006 | 0.79006 | 0.79006 | 0.0 | 2.10 Output | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.00 Modify | 0.0023894 | 0.0023894 | 0.0023894 | 0.0 | 0.01 Other | | 1.441 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74946 ave 74946 max 74946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74946 Ave neighs/atom = 646.086 Neighbor list builds = 144 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088857 -214.79499 -214.79499 -34.045278 69.831299 21.147744 -193.11488 -214.79499 0 1088900 -214.7976 -214.7976 -10.09213 -9.0784054 -6.1468487 -15.051136 -214.7976 0 1089000 -214.79783 -214.79783 -8.9897707 -6.2774964 -19.286769 -1.4050467 -214.79783 0 1089100 -214.79785 -214.79785 -0.085184384 0.084268984 -0.13832944 -0.2014927 -214.79785 0 1089200 -214.79785 -214.79785 0.11804126 0.041331461 0.21385722 0.098935085 -214.79785 0 1089300 -214.79786 -214.79786 -0.05189442 -0.026611904 -0.10448748 -0.024583878 -214.79786 0 1089400 -214.79786 -214.79786 -0.00054394531 0.0013821146 -0.0030112582 -2.6922698e-06 -214.79786 0 1089500 -214.79786 -214.79786 -0.00079476388 -0.00096092477 -0.00045365842 -0.00096970846 -214.79786 0 1089600 -214.79786 -214.79786 1.6896604e-06 2.6965768e-06 -5.490944e-06 7.8633484e-06 -214.79786 0 1089617 -214.79786 -214.79786 4.5780253e-05 4.4974821e-05 4.550773e-05 4.6858207e-05 -214.79786 0 Loop time of 32.5825 on 1 procs for 760 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.794986366 -214.797855334 -214.797855334 Force two-norm initial, final = 0.655091 2.47308e-07 Force max component initial, final = 0.601876 1.46072e-07 Final line search alpha, max atom move = 1 1.46072e-07 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.92 | 28.92 | 28.92 | 0.0 | 88.76 Neigh | 1.8196 | 1.8196 | 1.8196 | 0.0 | 5.58 Comm | 0.5329 | 0.5329 | 0.5329 | 0.0 | 1.64 Output | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.00 Modify | 0.022414 | 0.022414 | 0.022414 | 0.0 | 0.07 Other | | 1.287 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75010 ave 75010 max 75010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75010 Ave neighs/atom = 646.638 Neighbor list builds = 152 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089617 -214.87835 -214.87835 -36.123332 67.186589 26.402481 -201.95907 -214.87835 0 1089700 -214.88147 -214.88147 5.458841 4.4121931 6.1120701 5.8522598 -214.88147 0 1089800 -214.88157 -214.88157 -0.014841252 0.093033769 0.077924792 -0.21548232 -214.88157 0 1089900 -214.88157 -214.88157 -0.072972832 -0.17931968 -0.11915099 0.079552181 -214.88157 0 1090000 -214.88157 -214.88157 -0.0019320948 0.018067818 0.0056011475 -0.02946525 -214.88157 0 1090100 -214.88157 -214.88157 0.074211886 0.044565227 0.11097552 0.067094915 -214.88157 0 1090200 -214.88157 -214.88157 -0.00077868986 -0.0002611032 -0.0012071166 -0.00086784979 -214.88157 0 1090288 -214.88157 -214.88157 7.4955422e-05 0.00011905883 2.8541506e-05 7.7265931e-05 -214.88157 0 Loop time of 28.4158 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.878346383 -214.881570068 -214.881570068 Force two-norm initial, final = 0.68073 5.85763e-07 Force max component initial, final = 0.629271 3.70763e-07 Final line search alpha, max atom move = 1 3.70763e-07 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.312 | 25.312 | 25.312 | 0.0 | 89.08 Neigh | 1.2621 | 1.2621 | 1.2621 | 0.0 | 4.44 Comm | 0.55352 | 0.55352 | 0.55352 | 0.0 | 1.95 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.00 Modify | 0.018191 | 0.018191 | 0.018191 | 0.0 | 0.06 Other | | 1.269 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75038 ave 75038 max 75038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75038 Ave neighs/atom = 646.879 Neighbor list builds = 108 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090288 -214.9634 -214.9634 -36.27912 59.831082 33.385177 -202.05362 -214.9634 0 1090300 -214.96593 -214.96593 -5.3604751 -9.6028657 4.8113296 -11.289889 -214.96593 0 1090400 -214.9667 -214.9667 -2.3763596 -2.0854501 -3.4987291 -1.5448998 -214.9667 0 1090500 -214.96673 -214.96673 1.9879665 6.4233029e-05 2.0299598 3.9338754 -214.96673 0 1090600 -214.96673 -214.96673 -0.07630751 0.026654452 0.021632564 -0.27720955 -214.96673 0 1090700 -214.96673 -214.96673 0.12755055 -0.23856362 0.086321565 0.5348937 -214.96673 0 1090800 -214.96673 -214.96673 0.0026741925 0.016019819 0.0016066119 -0.0096038531 -214.96673 0 1090900 -214.96673 -214.96673 -0.0050507875 -0.0083928441 -0.0061030885 -0.00065643005 -214.96673 0 1091000 -214.96673 -214.96673 7.3658027e-08 9.1506752e-05 -8.8436208e-05 -2.8495697e-06 -214.96673 0 1091100 -214.96673 -214.96673 -3.1139407e-07 1.0303424e-07 -6.0154016e-07 -4.356763e-07 -214.96673 0 1091142 -214.96673 -214.96673 4.5652056e-09 8.6102907e-08 -1.3647871e-07 6.4071422e-08 -214.96673 0 Loop time of 36.2161 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.963399397 -214.966733749 -214.966733749 Force two-norm initial, final = 0.677399 5.52775e-10 Force max component initial, final = 0.62939 4.25009e-10 Final line search alpha, max atom move = 1 4.25009e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.443 | 32.443 | 32.443 | 0.0 | 89.58 Neigh | 1.7477 | 1.7477 | 1.7477 | 0.0 | 4.83 Comm | 0.62615 | 0.62615 | 0.62615 | 0.0 | 1.73 Output | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.00 Modify | 0.002275 | 0.002275 | 0.002275 | 0.0 | 0.01 Other | | 1.397 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 143 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091142 -215.04631 -215.04631 -34.718864 47.486239 41.249228 -192.89206 -215.04631 0 1091200 -215.04931 -215.04931 -4.5695875 3.7189215 -8.5216267 -8.9060574 -215.04931 0 1091300 -215.04946 -215.04946 0.2929672 0.22825239 0.46130763 0.18934159 -215.04946 0 1091400 -215.04946 -215.04946 -0.039715465 -0.1178204 -0.032623519 0.03129752 -215.04946 0 1091500 -215.04946 -215.04946 0.01535085 0.019096489 0.014509914 0.012446147 -215.04946 0 1091600 -215.04946 -215.04946 -5.3780177e-05 -0.00013305915 -0.00010801684 7.9735456e-05 -215.04946 0 1091605 -215.04946 -215.04946 -0.00025622169 -4.9426755e-06 -0.00048060525 -0.00028311715 -215.04946 0 Loop time of 19.7812 on 1 procs for 463 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.046314244 -215.049463037 -215.049463037 Force two-norm initial, final = 0.644407 1.81025e-06 Force max component initial, final = 0.600688 1.49621e-06 Final line search alpha, max atom move = 1 1.49621e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.669 | 17.669 | 17.669 | 0.0 | 89.32 Neigh | 0.98561 | 0.98561 | 0.98561 | 0.0 | 4.98 Comm | 0.38031 | 0.38031 | 0.38031 | 0.0 | 1.92 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.0012696 | 0.0012696 | 0.0012696 | 0.0 | 0.01 Other | | 0.7449 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091605 -215.12283 -215.12283 -32.213876 29.469772 49.396576 -175.50798 -215.12283 0 1091700 -215.12537 -215.12537 -2.265922 -2.3346871 2.745606 -7.208685 -215.12537 0 1091800 -215.12548 -215.12548 -2.5471564 1.9702363 -7.0590982 -2.5526073 -215.12548 0 1091900 -215.1255 -215.1255 0.88344834 -0.047709832 1.321452 1.3766028 -215.1255 0 1092000 -215.1255 -215.1255 -0.17120169 -0.32966764 -0.13041051 -0.053526907 -215.1255 0 1092100 -215.1255 -215.1255 0.007975109 0.14250159 -0.076101964 -0.042474299 -215.1255 0 1092200 -215.1255 -215.1255 -0.032223494 -0.080930492 -0.10877872 0.093038727 -215.1255 0 1092300 -215.1255 -215.1255 -0.0019723272 -0.017076185 0.00670201 0.004457193 -215.1255 0 1092398 -215.1255 -215.1255 1.4365852e-05 0.00068948169 -0.00056941264 -7.6971492e-05 -215.1255 0 Loop time of 34.5967 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.122827531 -215.125503558 -215.125503558 Force two-norm initial, final = 0.58664 2.83976e-06 Force max component initial, final = 0.546414 2.14575e-06 Final line search alpha, max atom move = 1 2.14575e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.512 | 30.512 | 30.512 | 0.0 | 88.19 Neigh | 2.3389 | 2.3389 | 2.3389 | 0.0 | 6.76 Comm | 0.51813 | 0.51813 | 0.51813 | 0.0 | 1.50 Output | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.00 Modify | 0.018509 | 0.018509 | 0.018509 | 0.0 | 0.05 Other | | 1.209 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74930 ave 74930 max 74930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74930 Ave neighs/atom = 645.948 Neighbor list builds = 206 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092398 -215.18869 -215.18869 -27.452833 8.4245555 58.553069 -149.33612 -215.18869 0 1092400 -215.18884 -215.18884 -19.520233 -23.674895 -27.713682 -7.1721216 -215.18884 0 1092500 -215.19064 -215.19064 0.025309483 -1.0905818 -0.47816805 1.6446783 -215.19064 0 1092600 -215.19067 -215.19067 0.17909316 -0.085369317 0.61867071 0.0039780931 -215.19067 0 1092700 -215.19067 -215.19067 0.086668452 0.21404919 0.068870617 -0.022914453 -215.19067 0 1092800 -215.19067 -215.19067 0.03241193 0.2249858 -0.31281352 0.18506351 -215.19067 0 1092900 -215.19067 -215.19067 -0.0021216813 -0.0080162198 -0.00041437461 0.0020655505 -215.19067 0 1093000 -215.19067 -215.19067 -9.8741597e-05 -2.5593527e-05 2.9959784e-05 -0.00030059105 -215.19067 0 1093100 -215.19067 -215.19067 -6.6929523e-06 -1.0402526e-05 -2.5943179e-06 -7.0820131e-06 -215.19067 0 1093200 -215.19067 -215.19067 -1.6024708e-09 -4.5092869e-11 -1.5984887e-09 -3.1638308e-09 -215.19067 0 1093208 -215.19067 -215.19067 4.6259969e-09 8.3536184e-09 5.5612724e-09 -3.6900157e-11 -215.19067 0 Loop time of 33.9091 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 = -215.18868805 -215.190674439 -215.190674439 Force two-norm initial, final = 0.509792 3.58703e-11 Force max component initial, final = 0.464828 2.59951e-11 Final line search alpha, max atom move = 1 2.59951e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.882 | 30.882 | 30.882 | 0.0 | 91.07 Neigh | 1.0295 | 1.0295 | 1.0295 | 0.0 | 3.04 Comm | 0.63987 | 0.63987 | 0.63987 | 0.0 | 1.89 Output | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.00 Modify | 0.042909 | 0.042909 | 0.042909 | 0.0 | 0.13 Other | | 1.315 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093208 -215.24024 -215.24024 -20.84025 -15.279973 67.156148 -114.39692 -215.24024 0 1093300 -215.2414 -215.2414 -0.47730815 0.55652116 -3.7840374 1.7955918 -215.2414 0 1093400 -215.24146 -215.24146 -0.19778114 -0.093344999 -0.24312314 -0.25687529 -215.24146 0 1093500 -215.24146 -215.24146 0.0093313522 0.050376026 -0.057761267 0.035379298 -215.24146 0 1093600 -215.24146 -215.24146 -0.0018432904 -0.0014087076 -0.0035959949 -0.00052516854 -215.24146 0 1093700 -215.24146 -215.24146 -0.00018309405 -0.00017535219 -7.2902293e-05 -0.00030102768 -215.24146 0 1093761 -215.24146 -215.24146 8.4549248e-05 0.00012636483 0.00012667555 6.0736026e-07 -215.24146 0 Loop time of 24.0919 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.240239131 -215.241464992 -215.241464992 Force two-norm initial, final = 0.422771 5.82076e-07 Force max component initial, final = 0.35601 3.94071e-07 Final line search alpha, max atom move = 1 3.94071e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.078 | 21.078 | 21.078 | 0.0 | 87.49 Neigh | 1.5343 | 1.5343 | 1.5343 | 0.0 | 6.37 Comm | 0.46331 | 0.46331 | 0.46331 | 0.0 | 1.92 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0015566 | 0.0015566 | 0.0015566 | 0.0 | 0.01 Other | | 1.015 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74962 ave 74962 max 74962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74962 Ave neighs/atom = 646.224 Neighbor list builds = 140 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093761 -215.27509 -215.27509 -14.134031 -39.788867 74.425981 -77.039207 -215.27509 0 1093800 -215.27565 -215.27565 0.8337179 1.8770445 0.47620966 0.14789951 -215.27565 0 1093900 -215.27569 -215.27569 0.30895439 0.26139658 0.73598644 -0.070519859 -215.27569 0 1094000 -215.27569 -215.27569 0.10098152 -0.021619312 0.19838519 0.12617868 -215.27569 0 1094100 -215.27569 -215.27569 -0.17392578 -0.43785649 -0.05475774 -0.029163103 -215.27569 0 1094160 -215.27569 -215.27569 0.00091585856 0.0013247786 -0.00038017925 0.0018029764 -215.27569 0 Loop time of 17.0371 on 1 procs for 399 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.275094306 -215.275692791 -215.275692791 Force two-norm initial, final = 0.359466 2.27289e-05 Force max component initial, final = 0.239718 5.61102e-06 Final line search alpha, max atom move = 1 5.61102e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.005 | 15.005 | 15.005 | 0.0 | 88.07 Neigh | 0.79053 | 0.79053 | 0.79053 | 0.0 | 4.64 Comm | 0.50627 | 0.50627 | 0.50627 | 0.0 | 2.97 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.01 Other | | 0.7341 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74970 ave 74970 max 74970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74970 Ave neighs/atom = 646.293 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094160 -215.29271 -215.29271 -6.9630678 -61.807562 79.391391 -38.473032 -215.29271 0 1094200 -215.29292 -215.29292 -0.69998163 -0.57345132 -0.17491712 -1.3515764 -215.29292 0 1094300 -215.29292 -215.29292 -0.85307378 0.464272 -1.0406597 -1.9828337 -215.29292 0 1094400 -215.29293 -215.29293 -0.24788193 -0.075914947 -0.2327693 -0.43496155 -215.29293 0 1094500 -215.29293 -215.29293 0.23023453 -0.000568675 0.13340318 0.55786908 -215.29293 0 1094600 -215.29293 -215.29293 -0.017356727 0.19760271 -0.11456011 -0.13511278 -215.29293 0 1094655 -215.29293 -215.29293 0.00010754428 -0.0021493771 0.0047723933 -0.0023003834 -215.29293 0 Loop time of 20.3738 on 1 procs for 495 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.292711726 -215.292927626 -215.292927626 Force two-norm initial, final = 0.336262 1.79713e-05 Force max component initial, final = 0.247016 1.48429e-05 Final line search alpha, max atom move = 1 1.48429e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.897 | 18.897 | 18.897 | 0.0 | 92.75 Neigh | 0.29304 | 0.29304 | 0.29304 | 0.0 | 1.44 Comm | 0.24947 | 0.24947 | 0.24947 | 0.0 | 1.22 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0013952 | 0.0013952 | 0.0013952 | 0.0 | 0.01 Other | | 0.9324 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 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 : 1094655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094655 -215.29449 -215.29449 -0.96920004 -80.427521 81.135567 -3.6156458 -215.29449 0 1094700 -215.29459 -215.29459 1.2881446 1.6514544 0.7507216 1.4622578 -215.29459 0 1094800 -215.29459 -215.29459 0.35665778 0.085767203 0.16043991 0.82376624 -215.29459 0 1094900 -215.29459 -215.29459 0.04178102 0.037462916 -0.058861934 0.14674208 -215.29459 0 1095000 -215.29459 -215.29459 0.031582057 0.0029561924 0.0015673778 0.090222601 -215.29459 0 1095100 -215.29459 -215.29459 0.0049394428 -0.0086066742 0.037138163 -0.01371316 -215.29459 0 1095200 -215.29459 -215.29459 0.0013398568 0.00064281096 0.007212884 -0.0038361246 -215.29459 0 1095300 -215.29459 -215.29459 0.0042942575 0.0068166906 0.0049693978 0.0010966842 -215.29459 0 1095400 -215.29459 -215.29459 -0.0085407967 -0.0021442401 -0.015517037 -0.0079611135 -215.29459 0 1095500 -215.29459 -215.29459 6.6546382e-05 -0.00081796287 0.00024214979 0.00077545223 -215.29459 0 1095600 -215.29459 -215.29459 -0.00050628497 -0.00034689422 -0.00093005674 -0.00024190395 -215.29459 0 1095700 -215.29459 -215.29459 -0.00016470012 -4.4983907e-05 -1.5806551e-05 -0.00043330989 -215.29459 0 1095800 -215.29459 -215.29459 -5.2934573e-06 0.00010833482 -0.00011949668 -4.718517e-06 -215.29459 0 1095815 -215.29459 -215.29459 -2.1312317e-05 0.00012929198 -0.00016587806 -2.7350871e-05 -215.29459 0 Loop time of 47.019 on 1 procs for 1160 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.294485285 -215.294586154 -215.294586154 Force two-norm initial, final = 0.355681 6.7301e-07 Force max component initial, final = 0.252432 5.15894e-07 Final line search alpha, max atom move = 1 5.15894e-07 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.759 | 43.759 | 43.759 | 0.0 | 93.07 Neigh | 0.23176 | 0.23176 | 0.23176 | 0.0 | 0.49 Comm | 0.65933 | 0.65933 | 0.65933 | 0.0 | 1.40 Output | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.00 Modify | 0.02358 | 0.02358 | 0.02358 | 0.0 | 0.05 Other | | 2.345 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095815 -215.2834 -215.2834 4.6384996 -91.203718 79.843651 25.275565 -215.2834 0 1095900 -215.28356 -215.28356 0.26883098 0.69644102 1.7503775 -1.6403255 -215.28356 0 1096000 -215.28357 -215.28357 0.47227246 -0.23224596 1.2149239 0.43413946 -215.28357 0 1096100 -215.28357 -215.28357 -0.060839815 -0.32699844 0.13075246 0.013726537 -215.28357 0 1096200 -215.28357 -215.28357 -0.0025692255 -0.044068837 -0.0050936986 0.041454859 -215.28357 0 1096300 -215.28357 -215.28357 -0.0042813697 -0.005274024 -0.0050555766 -0.0025145085 -215.28357 0 1096400 -215.28357 -215.28357 -0.00058338507 -0.00054346379 -0.00074999707 -0.00045669435 -215.28357 0 1096500 -215.28357 -215.28357 9.5001689e-06 -5.5794022e-06 -3.3816546e-05 6.7896455e-05 -215.28357 0 1096576 -215.28357 -215.28357 -1.1634146e-08 -6.9335377e-08 4.8129946e-08 -1.3697008e-08 -215.28357 0 Loop time of 31.1613 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.283404082 -215.283568313 -215.283568313 Force two-norm initial, final = 0.385658 5.19434e-10 Force max component initial, final = 0.283755 2.15811e-10 Final line search alpha, max atom move = 1 2.15811e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.064 | 29.064 | 29.064 | 0.0 | 93.27 Neigh | 0.40701 | 0.40701 | 0.40701 | 0.0 | 1.31 Comm | 0.51658 | 0.51658 | 0.51658 | 0.0 | 1.66 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.00 Modify | 0.0020535 | 0.0020535 | 0.0020535 | 0.0 | 0.01 Other | | 1.171 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74418 ave 74418 max 74418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74418 Ave neighs/atom = 641.534 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096576 -215.26341 -215.26341 8.2690026 -96.305576 75.93166 45.180924 -215.26341 0 1096600 -215.26367 -215.26367 -5.807497 -12.30931 -4.3560534 -0.75712736 -215.26367 0 1096700 -215.2637 -215.2637 0.0084485986 0.1536257 0.0081449524 -0.13642485 -215.2637 0 1096800 -215.2637 -215.2637 0.015076485 0.022438401 -0.025586845 0.048377901 -215.2637 0 1096900 -215.2637 -215.2637 0.0019120462 0.0051764919 0.0031251832 -0.0025655364 -215.2637 0 1097000 -215.2637 -215.2637 -0.00037163076 -0.00043469644 -0.0004327049 -0.00024749093 -215.2637 0 1097028 -215.2637 -215.2637 5.525448e-08 1.0113996e-06 1.8111349e-06 -2.6567711e-06 -215.2637 0 Loop time of 18.8432 on 1 procs for 452 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 = -215.263411204 -215.263698371 -215.263698371 Force two-norm initial, final = 0.407839 1.9421e-08 Force max component initial, final = 0.299636 8.26534e-09 Final line search alpha, max atom move = 0.5 4.13267e-09 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.117 | 17.117 | 17.117 | 0.0 | 90.84 Neigh | 0.68092 | 0.68092 | 0.68092 | 0.0 | 3.61 Comm | 0.30454 | 0.30454 | 0.30454 | 0.0 | 1.62 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0011516 | 0.0011516 | 0.0011516 | 0.0 | 0.01 Other | | 0.7396 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74230 ave 74230 max 74230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74230 Ave neighs/atom = 639.914 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 : 1097028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097028 -215.23868 -215.23868 10.771454 -93.347689 68.315113 57.346938 -215.23868 0 1097100 -215.23904 -215.23904 -1.1739913 -0.41331985 -1.7314297 -1.3772243 -215.23904 0 1097200 -215.23905 -215.23905 0.12594763 -0.2845204 0.4605812 0.2017821 -215.23905 0 1097300 -215.23905 -215.23905 -0.38285016 -0.066523287 -0.81890455 -0.26312265 -215.23905 0 1097400 -215.23905 -215.23905 -0.0036782748 -0.059986431 0.055824832 -0.0068732248 -215.23905 0 1097500 -215.23905 -215.23905 8.6968182e-05 -2.0388964e-05 0.00035474287 -7.3449358e-05 -215.23905 0 1097600 -215.23905 -215.23905 0.00010701948 -7.3109175e-05 0.00012484811 0.00026931951 -215.23905 0 1097700 -215.23905 -215.23905 -6.4753112e-08 -9.6085425e-07 -2.4623171e-06 3.228912e-06 -215.23905 0 1097800 -215.23905 -215.23905 2.7206706e-09 -2.7919999e-09 4.2618669e-09 6.6921449e-09 -215.23905 0 1097900 -215.23905 -215.23905 -3.0426753e-09 8.8767366e-10 -5.5364235e-09 -4.479276e-09 -215.23905 0 1098000 -215.23905 -215.23905 -2.7224002e-09 -2.8017858e-09 -4.8617865e-09 -5.0362838e-10 -215.23905 0 1098100 -215.23905 -215.23905 1.6894516e-09 2.5061506e-09 -4.3600393e-09 6.9222435e-09 -215.23905 0 1098114 -215.23905 -215.23905 -1.2409847e-09 -2.2101597e-09 -2.1035925e-09 5.90798e-10 -215.23905 0 Loop time of 44.2683 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 = -215.238676025 -215.23904764 -215.23904764 Force two-norm initial, final = 0.403579 1.06659e-11 Force max component initial, final = 0.290447 6.87997e-12 Final line search alpha, max atom move = 1 6.87997e-12 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.917 | 40.917 | 40.917 | 0.0 | 92.43 Neigh | 0.53259 | 0.53259 | 0.53259 | 0.0 | 1.20 Comm | 0.87178 | 0.87178 | 0.87178 | 0.0 | 1.97 Output | 0.021058 | 0.021058 | 0.021058 | 0.0 | 0.05 Modify | 0.02339 | 0.02339 | 0.02339 | 0.0 | 0.05 Other | | 1.902 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74206 ave 74206 max 74206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74206 Ave neighs/atom = 639.707 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 : 1098114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098114 -215.21304 -215.21304 11.023086 -84.682398 58.595352 59.156304 -215.21304 0 1098200 -215.21341 -215.21341 -0.18832157 0.14037018 -0.22305035 -0.48228452 -215.21341 0 1098300 -215.21341 -215.21341 -0.064160669 -0.086644424 0.17247741 -0.278315 -215.21341 0 1098400 -215.21341 -215.21341 0.051972105 0.08272628 -0.036796208 0.10998624 -215.21341 0 1098500 -215.21341 -215.21341 -2.7667281e-05 -0.0013481713 0.0018999051 -0.00063473571 -215.21341 0 1098600 -215.21341 -215.21341 0.00015160263 0.00032632423 0.0025555992 -0.0024271155 -215.21341 0 1098700 -215.21341 -215.21341 9.6805728e-06 3.5822871e-05 4.5427599e-06 -1.1323913e-05 -215.21341 0 1098800 -215.21341 -215.21341 -5.0212393e-09 2.6490598e-09 5.7112316e-08 -7.4825094e-08 -215.21341 0 1098900 -215.21341 -215.21341 -1.6137982e-09 1.2188177e-08 -6.2664177e-09 -1.0763154e-08 -215.21341 0 1098912 -215.21341 -215.21341 7.1666091e-09 4.2632425e-09 4.7767356e-09 1.2459849e-08 -215.21341 0 Loop time of 32.6061 on 1 procs for 798 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.213040777 -215.213410634 -215.213410634 Force two-norm initial, final = 0.371716 4.86712e-11 Force max component initial, final = 0.263503 3.87669e-11 Final line search alpha, max atom move = 1 3.87669e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.431 | 30.431 | 30.431 | 0.0 | 93.33 Neigh | 0.41446 | 0.41446 | 0.41446 | 0.0 | 1.27 Comm | 0.44736 | 0.44736 | 0.44736 | 0.0 | 1.37 Output | 0.020888 | 0.020888 | 0.020888 | 0.0 | 0.06 Modify | 0.0021188 | 0.0021188 | 0.0021188 | 0.0 | 0.01 Other | | 1.29 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73942 ave 73942 max 73942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73942 Ave neighs/atom = 637.431 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 : 1098912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098912 -215.18977 -215.18977 10.279542 -70.507113 46.962084 54.383654 -215.18977 0 1099000 -215.19006 -215.19006 -0.0036263807 1.872113 -1.1974389 -0.68555324 -215.19006 0 1099100 -215.19006 -215.19006 0.00084334779 0.41148131 0.051002398 -0.45995367 -215.19006 0 1099200 -215.19006 -215.19006 0.025581637 0.12215938 -0.041552485 -0.0038619816 -215.19006 0 1099300 -215.19006 -215.19006 0.0068159965 0.045505647 0.077024041 -0.1020817 -215.19006 0 1099400 -215.19006 -215.19006 0.0019600378 0.0050151007 0.0014103539 -0.00054534111 -215.19006 0 1099500 -215.19006 -215.19006 5.5526186e-06 -2.1677165e-05 -3.5220158e-05 7.3555179e-05 -215.19006 0 1099600 -215.19006 -215.19006 5.0306392e-07 2.1678457e-06 6.3628761e-07 -1.2949416e-06 -215.19006 0 1099700 -215.19006 -215.19006 -6.2830991e-07 -7.9729175e-08 -1.2831487e-06 -5.2205189e-07 -215.19006 0 1099800 -215.19006 -215.19006 3.981945e-08 4.1715673e-08 -3.3695895e-08 1.1143857e-07 -215.19006 0 1099900 -215.19006 -215.19006 9.3611363e-08 5.7245789e-08 1.8939317e-07 3.419513e-08 -215.19006 0 1099985 -215.19006 -215.19006 1.3278449e-09 1.3112932e-09 4.9580232e-09 -2.2857818e-09 -215.19006 0 Loop time of 43.8098 on 1 procs for 1073 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.189769909 -215.190064708 -215.190064708 Force two-norm initial, final = 0.315397 5.96659e-11 Force max component initial, final = 0.219409 1.54268e-11 Final line search alpha, max atom move = 1 1.54268e-11 Iterations, force evaluations = 1073 2145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.77 | 40.77 | 40.77 | 0.0 | 93.06 Neigh | 0.62232 | 0.62232 | 0.62232 | 0.0 | 1.42 Comm | 0.67064 | 0.67064 | 0.67064 | 0.0 | 1.53 Output | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.00 Modify | 0.0028472 | 0.0028472 | 0.0028472 | 0.0 | 0.01 Other | | 1.743 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74178 ave 74178 max 74178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74178 Ave neighs/atom = 639.466 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 : 1099985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099985 -215.17139 -215.17139 8.0549449 -52.688814 34.228651 42.624998 -215.17139 0 1100000 -215.17154 -215.17154 -1.9887489 -3.2121239 0.040642816 -2.7947655 -215.17154 0 1100100 -215.17157 -215.17157 -0.1012285 0.019078951 0.12139536 -0.4441598 -215.17157 0 1100200 -215.17157 -215.17157 -0.047816943 -0.19441596 -0.10824504 0.15921017 -215.17157 0 1100300 -215.17157 -215.17157 -0.063993213 0.16093377 -0.02935923 -0.32355418 -215.17157 0 1100400 -215.17157 -215.17157 0.0035123953 0.013065999 -0.0006430365 -0.0018857761 -215.17157 0 1100500 -215.17157 -215.17157 0.004205068 0.010373452 -0.008651693 0.010893445 -215.17157 0 1100600 -215.17157 -215.17157 -0.00027274401 -0.00028947222 -0.00026983695 -0.00025892288 -215.17157 0 1100700 -215.17157 -215.17157 -5.8161322e-06 4.9462211e-05 -5.6333195e-05 -1.0577413e-05 -215.17157 0 1100800 -215.17157 -215.17157 1.7845929e-07 2.9149957e-07 3.8473316e-07 -1.4085486e-07 -215.17157 0 1100856 -215.17157 -215.17157 2.8547737e-10 -6.1782361e-09 -1.6990547e-08 2.4025215e-08 -215.17157 0 Loop time of 35.5365 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.171388632 -215.171569509 -215.171569509 Force two-norm initial, final = 0.238059 1.04587e-10 Force max component initial, final = 0.163971 7.4763e-11 Final line search alpha, max atom move = 1 7.4763e-11 Iterations, force evaluations = 871 1741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.229 | 33.229 | 33.229 | 0.0 | 93.51 Neigh | 0.46349 | 0.46349 | 0.46349 | 0.0 | 1.30 Comm | 0.45211 | 0.45211 | 0.45211 | 0.0 | 1.27 Output | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.00 Modify | 0.0024135 | 0.0024135 | 0.0024135 | 0.0 | 0.01 Other | | 1.389 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 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 : 1100856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100856 -215.15966 -215.15966 5.0290331 -33.088703 20.906786 27.269016 -215.15966 0 1100900 -215.15973 -215.15973 0.16305534 1.9091153 1.305428 -2.7253772 -215.15973 0 1101000 -215.15973 -215.15973 0.67265858 0.95285112 0.35231128 0.71281333 -215.15973 0 1101100 -215.15973 -215.15973 -0.23060305 -0.53101178 0.056387481 -0.21718484 -215.15973 0 1101200 -215.15973 -215.15973 0.14336486 0.40083063 0.05084552 -0.021581567 -215.15973 0 1101300 -215.15973 -215.15973 0.0042616919 0.025616589 0.0076720382 -0.020503552 -215.15973 0 1101400 -215.15973 -215.15973 0.0093900913 0.02243328 0.0085534291 -0.0028164351 -215.15973 0 1101500 -215.15973 -215.15973 -0.0053307217 -0.0034776548 -0.0062100641 -0.0063044463 -215.15973 0 1101600 -215.15973 -215.15973 -0.0082234974 -0.010942964 -0.0081103262 -0.0056172024 -215.15973 0 1101700 -215.15973 -215.15973 -0.00012665135 -0.00019571249 -9.7244717e-05 -8.6996857e-05 -215.15973 0 1101800 -215.15973 -215.15973 -3.0278245e-07 -4.3371281e-07 -1.1025765e-07 -3.6437689e-07 -215.15973 0 1101900 -215.15973 -215.15973 4.5679196e-09 5.403546e-09 4.4149239e-09 3.885289e-09 -215.15973 0 1102000 -215.15973 -215.15973 -3.1325182e-10 -4.2640703e-10 -2.9589789e-10 -2.1745053e-10 -215.15973 0 1102048 -215.15973 -215.15973 6.4445481e-10 4.8740516e-10 5.4946596e-10 8.9649331e-10 -215.15973 0 Loop time of 48.2464 on 1 procs for 1192 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.159655589 -215.159730263 -215.159730263 Force two-norm initial, final = 0.149641 3.78085e-12 Force max component initial, final = 0.10298 2.78997e-12 Final line search alpha, max atom move = 1 2.78997e-12 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.255 | 45.255 | 45.255 | 0.0 | 93.80 Neigh | 0.2113 | 0.2113 | 0.2113 | 0.0 | 0.44 Comm | 0.67207 | 0.67207 | 0.67207 | 0.0 | 1.39 Output | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.00 Modify | 0.039995 | 0.039995 | 0.039995 | 0.0 | 0.08 Other | | 2.068 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74134 ave 74134 max 74134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74134 Ave neighs/atom = 639.086 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 : 1102048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102048 -215.1556 -215.1556 1.5968878 -11.233113 6.7942514 9.2295252 -215.1556 0 1102100 -215.15561 -215.15561 0.002215493 0.12506123 -0.025211698 -0.093203057 -215.15561 0 1102200 -215.15561 -215.15561 -0.055688872 0.22648357 -0.24560736 -0.14794283 -215.15561 0 1102300 -215.15561 -215.15561 0.038850246 0.11946765 -0.033710771 0.030793862 -215.15561 0 1102400 -215.15561 -215.15561 0.66332722 0.84771423 0.58858761 0.55367981 -215.15561 0 1102500 -215.15561 -215.15561 -0.017150857 -0.0029989998 -0.031664786 -0.016788786 -215.15561 0 1102600 -215.15561 -215.15561 -0.0033564287 0.0014429965 -0.010340145 -0.0011721375 -215.15561 0 1102700 -215.15561 -215.15561 -0.0030223055 -0.0015221008 -0.0026199043 -0.0049249113 -215.15561 0 1102800 -215.15561 -215.15561 -7.3222322e-06 -1.5694757e-05 -1.7350332e-05 1.1078392e-05 -215.15561 0 1102900 -215.15561 -215.15561 -1.7032797e-08 -1.0908024e-08 -2.8666227e-08 -1.1524141e-08 -215.15561 0 1102981 -215.15561 -215.15561 -8.6042994e-10 -2.2709197e-11 -1.6498948e-09 -9.0868586e-10 -215.15561 0 Loop time of 37.7386 on 1 procs for 933 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.155597112 -215.155608413 -215.155608413 Force two-norm initial, final = 0.0504828 6.21324e-12 Force max component initial, final = 0.0349612 5.13493e-12 Final line search alpha, max atom move = 1 5.13493e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.54 | 35.54 | 35.54 | 0.0 | 94.18 Neigh | 0.13387 | 0.13387 | 0.13387 | 0.0 | 0.35 Comm | 0.51608 | 0.51608 | 0.51608 | 0.0 | 1.37 Output | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.00 Modify | 0.0025637 | 0.0025637 | 0.0025637 | 0.0 | 0.01 Other | | 1.545 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 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 : 1102981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102981 -215.15955 -215.15955 -1.9210307 10.377265 -6.9655352 -9.1748215 -215.15955 0 1103000 -215.15956 -215.15956 -0.0373894 0.042294706 -0.43251904 0.27805614 -215.15956 0 1103100 -215.15956 -215.15956 -0.17183789 0.10683261 -0.43598851 -0.18635778 -215.15956 0 1103200 -215.15956 -215.15956 -0.029167013 0.022046272 -0.045793715 -0.063753597 -215.15956 0 1103300 -215.15956 -215.15956 -0.014907055 0.013942491 -0.035981736 -0.022681921 -215.15956 0 1103400 -215.15956 -215.15956 0.0050839878 0.007864798 0.00017745547 0.0072097099 -215.15956 0 1103500 -215.15956 -215.15956 0.0018180312 0.0010607723 0.001886627 0.0025066944 -215.15956 0 1103576 -215.15956 -215.15956 0.0019485017 0.0014540745 0.002598625 0.0017928058 -215.15956 0 Loop time of 24.0897 on 1 procs for 595 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.159547879 -215.159558101 -215.159558101 Force two-norm initial, final = 0.0487616 1.33345e-05 Force max component initial, final = 0.0322978 8.08798e-06 Final line search alpha, max atom move = 1 8.08798e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.295 | 22.295 | 22.295 | 0.0 | 92.55 Neigh | 0.085318 | 0.085318 | 0.085318 | 0.0 | 0.35 Comm | 0.4818 | 0.4818 | 0.4818 | 0.0 | 2.00 Output | 0.020745 | 0.020745 | 0.020745 | 0.0 | 0.09 Modify | 0.022002 | 0.022002 | 0.022002 | 0.0 | 0.09 Other | | 1.185 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 1103576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103576 -215.17117 -215.17117 -5.4090906 31.673034 -20.880551 -27.019755 -215.17117 0 1103600 -215.17123 -215.17123 -0.37919827 3.2121961 -5.2998581 0.9500672 -215.17123 0 1103700 -215.17124 -215.17124 -0.33394189 -0.13915797 -0.5645842 -0.29808349 -215.17124 0 1103800 -215.17124 -215.17124 -0.12914002 0.026010413 -0.18560622 -0.22782425 -215.17124 0 1103900 -215.17124 -215.17124 -0.1259117 -0.16024555 -0.25898163 0.041492066 -215.17124 0 1104000 -215.17124 -215.17124 -0.047898573 -0.061260561 -0.014925989 -0.067509168 -215.17124 0 1104100 -215.17124 -215.17124 -0.0056573295 0.0031652852 -0.0080299648 -0.012107309 -215.17124 0 1104200 -215.17124 -215.17124 -0.00074963426 -0.0011888048 -0.0013997275 0.00033962951 -215.17124 0 1104300 -215.17124 -215.17124 0.00026727805 0.00054235839 -3.7169863e-05 0.00029664562 -215.17124 0 1104400 -215.17124 -215.17124 4.0211086e-08 -1.8147161e-07 3.8318523e-07 -8.1080363e-08 -215.17124 0 1104489 -215.17124 -215.17124 -8.1739962e-09 -1.7679035e-08 4.9915749e-10 -7.3421108e-09 -215.17124 0 Loop time of 36.9558 on 1 procs for 913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.171170469 -215.171241966 -215.171241966 Force two-norm initial, final = 0.146096 6.68828e-11 Force max component initial, final = 0.0985768 5.50142e-11 Final line search alpha, max atom move = 1 5.50142e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.492 | 34.492 | 34.492 | 0.0 | 93.33 Neigh | 0.1548 | 0.1548 | 0.1548 | 0.0 | 0.42 Comm | 0.69796 | 0.69796 | 0.69796 | 0.0 | 1.89 Output | 0.016754 | 0.016754 | 0.016754 | 0.0 | 0.05 Modify | 0.01872 | 0.01872 | 0.01872 | 0.0 | 0.05 Other | | 1.575 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104489 -215.18942 -215.18942 -8.396565 51.162375 -34.083842 -42.268228 -215.18942 0 1104500 -215.18956 -215.18956 -3.4505372 -1.0349102 -6.6946861 -2.6220152 -215.18956 0 1104600 -215.18959 -215.18959 0.79104235 1.158008 1.4015144 -0.18639533 -215.18959 0 1104700 -215.18959 -215.18959 0.137688 0.050392236 0.30976863 0.052903148 -215.18959 0 1104800 -215.18959 -215.18959 -0.0003211091 -0.0087120277 0.00098511524 0.0067635851 -215.18959 0 1104900 -215.18959 -215.18959 -3.8948146e-05 -0.00089658636 0.0010405305 -0.00026078856 -215.18959 0 1104920 -215.18959 -215.18959 1.5318814e-06 7.1754159e-06 -5.2023266e-06 2.6225547e-06 -215.18959 0 Loop time of 17.8236 on 1 procs for 431 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 = -215.189418439 -215.189593817 -215.189593817 Force two-norm initial, final = 0.233896 5.2372e-08 Force max component initial, final = 0.159228 2.23257e-08 Final line search alpha, max atom move = 0.5 1.11629e-08 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.409 | 16.409 | 16.409 | 0.0 | 92.07 Neigh | 0.37346 | 0.37346 | 0.37346 | 0.0 | 2.10 Comm | 0.49256 | 0.49256 | 0.49256 | 0.0 | 2.76 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.01 Other | | 0.5468 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74158 ave 74158 max 74158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74158 Ave neighs/atom = 639.293 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104920 -215.21254 -215.21254 -9.8285172 68.711325 -46.172853 -52.024024 -215.21254 0 1105000 -215.21281 -215.21281 0.22806337 0.50090662 -0.13978924 0.32307273 -215.21281 0 1105100 -215.21282 -215.21282 0.27389108 0.45181724 0.064510622 0.30534537 -215.21282 0 1105200 -215.21282 -215.21282 0.0011291539 -0.010205967 -0.0065165715 0.02011 -215.21282 0 1105300 -215.21282 -215.21282 9.641615e-05 0.0038597598 -0.0043953449 0.0008248335 -215.21282 0 1105400 -215.21282 -215.21282 8.229792e-05 8.5971176e-05 8.6837483e-05 7.4085102e-05 -215.21282 0 1105446 -215.21282 -215.21282 1.5905442e-06 1.224018e-06 1.0285554e-06 2.5190592e-06 -215.21282 0 Loop time of 21.7199 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.212538063 -215.212821293 -215.212821293 Force two-norm initial, final = 0.306339 1.01956e-08 Force max component initial, final = 0.213833 7.84012e-09 Final line search alpha, max atom move = 1 7.84012e-09 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.897 | 19.897 | 19.897 | 0.0 | 91.61 Neigh | 0.55666 | 0.55666 | 0.55666 | 0.0 | 2.56 Comm | 0.37786 | 0.37786 | 0.37786 | 0.0 | 1.74 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0014091 | 0.0014091 | 0.0014091 | 0.0 | 0.01 Other | | 0.8864 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73930 ave 73930 max 73930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73930 Ave neighs/atom = 637.328 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 : 1105446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105446 -215.23802 -215.23802 -10.856673 82.142843 -57.317853 -57.395009 -215.23802 0 1105500 -215.23836 -215.23836 -1.5992851 -1.6339648 -0.10274077 -3.0611497 -215.23836 0 1105600 -215.23837 -215.23837 0.66148632 4.8781662 -2.0052277 -0.88847957 -215.23837 0 1105700 -215.23838 -215.23838 -0.011662556 0.10193949 0.38047039 -0.51739755 -215.23838 0 1105800 -215.23838 -215.23838 -0.0092747209 -0.0081317131 -0.007031375 -0.012661075 -215.23838 0 1105900 -215.23838 -215.23838 -0.0036878124 -0.0035383924 -0.0033445651 -0.0041804798 -215.23838 0 1106000 -215.23838 -215.23838 -0.00026416898 -0.00043169307 -5.2388524e-05 -0.00030842534 -215.23838 0 1106100 -215.23838 -215.23838 -1.0919771e-06 -6.2484934e-06 -1.5700848e-06 4.542647e-06 -215.23838 0 1106200 -215.23838 -215.23838 -3.5134602e-07 -1.5737223e-07 -7.5345489e-07 -1.4321093e-07 -215.23838 0 1106300 -215.23838 -215.23838 -1.5715093e-09 -1.2341745e-09 4.8421797e-09 -8.3225331e-09 -215.23838 0 1106328 -215.23838 -215.23838 -9.7667243e-10 -3.7905125e-09 -1.897963e-10 1.0502915e-09 -215.23838 0 Loop time of 36.4271 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.238022259 -215.238380469 -215.238380469 Force two-norm initial, final = 0.361348 1.9746e-11 Force max component initial, final = 0.255617 1.17907e-11 Final line search alpha, max atom move = 1 1.17907e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.458 | 33.458 | 33.458 | 0.0 | 91.85 Neigh | 0.79657 | 0.79657 | 0.79657 | 0.0 | 2.19 Comm | 0.69798 | 0.69798 | 0.69798 | 0.0 | 1.92 Output | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.00 Modify | 0.022794 | 0.022794 | 0.022794 | 0.0 | 0.06 Other | | 1.451 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74178 ave 74178 max 74178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74178 Ave neighs/atom = 639.466 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106328 -215.26266 -215.26266 -10.306203 91.081292 -66.860877 -55.139023 -215.26266 0 1106400 -215.26301 -215.26301 0.079163851 1.1175728 0.30821965 -1.1883009 -215.26301 0 1106500 -215.26302 -215.26302 0.0045863818 -0.012916165 0.050834285 -0.024158974 -215.26302 0 1106600 -215.26302 -215.26302 0.00013816269 -0.00035378178 0.00063514015 0.0001331297 -215.26302 0 1106700 -215.26302 -215.26302 1.5582652e-07 0.00044895767 0.00044513875 -0.00089362894 -215.26302 0 1106800 -215.26302 -215.26302 -5.8844125e-07 -3.2628772e-06 6.3624995e-07 8.6130351e-07 -215.26302 0 1106900 -215.26302 -215.26302 -9.3263482e-07 -2.1250043e-06 -2.2109363e-06 1.5380362e-06 -215.26302 0 1107000 -215.26302 -215.26302 -3.0985813e-07 -2.8708215e-07 -5.2714987e-07 -1.1534237e-07 -215.26302 0 1107100 -215.26302 -215.26302 -6.6468916e-09 -2.6598998e-09 -1.2382184e-08 -4.8985916e-09 -215.26302 0 1107172 -215.26302 -215.26302 -2.0626561e-09 -1.5251369e-10 -4.6587606e-09 -1.3766941e-09 -215.26302 0 Loop time of 34.4146 on 1 procs for 844 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.262657815 -215.263018228 -215.263018228 Force two-norm initial, final = 0.39301 1.80266e-11 Force max component initial, final = 0.283413 1.44997e-11 Final line search alpha, max atom move = 1 1.44997e-11 Iterations, force evaluations = 844 1687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.675 | 31.675 | 31.675 | 0.0 | 92.04 Neigh | 0.4394 | 0.4394 | 0.4394 | 0.0 | 1.28 Comm | 0.54566 | 0.54566 | 0.54566 | 0.0 | 1.59 Output | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.00 Modify | 0.0022318 | 0.0022318 | 0.0022318 | 0.0 | 0.01 Other | | 1.752 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74118 ave 74118 max 74118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74118 Ave neighs/atom = 638.948 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 : 1107172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107172 -215.28267 -215.28267 -8.2400428 93.988 -74.466815 -44.241314 -215.28267 0 1107200 -215.28293 -215.28293 -0.55141941 -1.7025342 -0.72718888 0.77546483 -215.28293 0 1107300 -215.28295 -215.28295 -0.9959206 -0.87965984 1.0139075 -3.1220094 -215.28295 0 1107400 -215.28295 -215.28295 -0.022519491 -0.0023899014 -0.044129588 -0.021038982 -215.28295 0 1107500 -215.28295 -215.28295 -0.0081170045 -0.021042096 0.0079050742 -0.011213992 -215.28295 0 1107600 -215.28295 -215.28295 -0.00033957531 -0.0016464603 -0.0014919326 0.0021196669 -215.28295 0 1107700 -215.28295 -215.28295 -0.00010751047 9.7707156e-06 -0.00015952754 -0.00017277458 -215.28295 0 1107800 -215.28295 -215.28295 -2.4042767e-09 2.9179077e-08 4.1337767e-08 -7.7729674e-08 -215.28295 0 1107900 -215.28295 -215.28295 4.2316201e-09 -1.284355e-08 2.5874798e-09 2.2950931e-08 -215.28295 0 1108000 -215.28295 -215.28295 3.4913167e-10 1.6958506e-09 -5.9721875e-10 -5.1236835e-11 -215.28295 0 1108100 -215.28295 -215.28295 8.8152277e-10 4.2996001e-10 -1.433303e-09 3.6479113e-09 -215.28295 0 1108180 -215.28295 -215.28295 5.7124474e-12 3.7818114e-11 -8.8169097e-11 6.7488325e-11 -215.28295 0 Loop time of 41.001 on 1 procs for 1008 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.282669611 -215.282951263 -215.282951263 Force two-norm initial, final = 0.398859 1.07952e-12 Force max component initial, final = 0.292439 3.23087e-13 Final line search alpha, max atom move = 1 3.23087e-13 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.395 | 38.395 | 38.395 | 0.0 | 93.64 Neigh | 0.40503 | 0.40503 | 0.40503 | 0.0 | 0.99 Comm | 0.55486 | 0.55486 | 0.55486 | 0.0 | 1.35 Output | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.00 Modify | 0.0026939 | 0.0026939 | 0.0026939 | 0.0 | 0.01 Other | | 1.643 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74322 ave 74322 max 74322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74322 Ave neighs/atom = 640.707 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 : 1108180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108180 -215.29396 -215.29396 -4.8079503 90.168685 -79.45038 -25.142156 -215.29396 0 1108200 -215.29411 -215.29411 -0.7999864 -1.5437136 -0.43043279 -0.42581283 -215.29411 0 1108300 -215.29412 -215.29412 0.14110074 -0.18411532 0.33866088 0.26875666 -215.29412 0 1108400 -215.29412 -215.29412 0.029910963 0.035260854 0.016432968 0.038039068 -215.29412 0 1108500 -215.29412 -215.29412 0.11310355 0.26509235 0.076687904 -0.0024696153 -215.29412 0 1108600 -215.29412 -215.29412 0.043201509 -0.015485613 -0.019766988 0.16485713 -215.29412 0 1108700 -215.29412 -215.29412 0.0013898678 0.016916778 0.0059277557 -0.01867493 -215.29412 0 1108800 -215.29412 -215.29412 0.001952359 0.0015874815 0.0036393188 0.00063027675 -215.29412 0 1108900 -215.29412 -215.29412 -7.2044339e-06 -3.5126554e-06 -2.6472097e-05 8.3714506e-06 -215.29412 0 1109000 -215.29412 -215.29412 -5.5819409e-09 -8.4007259e-09 2.3808734e-08 -3.2153831e-08 -215.29412 0 1109100 -215.29412 -215.29412 -1.9488659e-08 -9.1840482e-09 -5.486171e-08 5.5797824e-09 -215.29412 0 1109200 -215.29412 -215.29412 -1.1179511e-08 -1.477817e-09 -1.66239e-08 -1.5436817e-08 -215.29412 0 1109300 -215.29412 -215.29412 3.8324338e-09 9.1003434e-10 7.9846904e-09 2.6025768e-09 -215.29412 0 1109307 -215.29412 -215.29412 -7.1767823e-11 -6.2924148e-10 -2.094088e-09 2.5080261e-09 -215.29412 0 Loop time of 45.575 on 1 procs for 1127 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.293957227 -215.294121381 -215.294121381 Force two-norm initial, final = 0.382416 1.09563e-11 Force max component initial, final = 0.280541 7.80357e-12 Final line search alpha, max atom move = 1 7.80357e-12 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.959 | 42.959 | 42.959 | 0.0 | 94.26 Neigh | 0.23125 | 0.23125 | 0.23125 | 0.0 | 0.51 Comm | 0.7538 | 0.7538 | 0.7538 | 0.0 | 1.65 Output | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.00 Modify | 0.039767 | 0.039767 | 0.039767 | 0.0 | 0.09 Other | | 1.591 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109307 -215.29263 -215.29263 0.93328613 80.687252 -81.287661 3.4002677 -215.29263 0 1109400 -215.29273 -215.29273 0.18862182 0.00054775763 0.21846683 0.34685089 -215.29273 0 1109500 -215.29273 -215.29273 -0.032080429 0.0068103892 -0.0081713938 -0.094880281 -215.29273 0 1109600 -215.29273 -215.29273 0.070488511 0.11730179 0.17146322 -0.077299469 -215.29273 0 1109700 -215.29273 -215.29273 0.086353295 0.011432859 0.063073001 0.18455403 -215.29273 0 1109800 -215.29273 -215.29273 -0.017250289 -0.0095340339 -0.017517854 -0.024698978 -215.29273 0 1109900 -215.29273 -215.29273 -0.00053918987 -0.00043905783 -0.0002123622 -0.00096614958 -215.29273 0 1110000 -215.29273 -215.29273 -0.00060071905 0.0022310565 -0.0019624944 -0.0020707193 -215.29273 0 1110013 -215.29273 -215.29273 -0.00049261787 -0.0005091291 -0.00043152365 -0.00053720086 -215.29273 0 Loop time of 28.567 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 = energy tolerance Energy initial, next-to-last, final = -215.292625422 -215.292726265 -215.292726265 Force two-norm initial, final = 0.356559 3.52097e-06 Force max component initial, final = 0.252902 1.67134e-06 Final line search alpha, max atom move = 1 1.67134e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.025 | 27.025 | 27.025 | 0.0 | 94.60 Neigh | 0.073049 | 0.073049 | 0.073049 | 0.0 | 0.26 Comm | 0.59907 | 0.59907 | 0.59907 | 0.0 | 2.10 Output | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.00 Modify | 0.001873 | 0.001873 | 0.001873 | 0.0 | 0.01 Other | | 0.8677 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 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 : 1110013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110013 -215.2756 -215.2756 7.0897619 63.370179 -80.680813 38.579919 -215.2756 0 1110100 -215.27581 -215.27581 -0.36849863 -0.16851141 0.16745937 -1.1044439 -215.27581 0 1110200 -215.27582 -215.27582 -0.0028570568 -0.052729627 -0.021816339 0.065974795 -215.27582 0 1110300 -215.27582 -215.27582 0.052086267 0.16129306 0.010433681 -0.015467936 -215.27582 0 1110400 -215.27582 -215.27582 0.0010908094 -0.0014194602 0.0037824415 0.00090944684 -215.27582 0 1110450 -215.27582 -215.27582 -4.9266523e-06 -3.3234586e-06 -1.4218434e-05 2.7619356e-06 -215.27582 0 Loop time of 18.1112 on 1 procs for 437 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 = -215.27560305 -215.275818932 -215.275818932 Force two-norm initial, final = 0.342117 6.38591e-07 Force max component initial, final = 0.251016 1.77905e-07 Final line search alpha, max atom move = 0.5 8.89523e-08 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.788 | 16.788 | 16.788 | 0.0 | 92.69 Neigh | 0.39813 | 0.39813 | 0.39813 | 0.0 | 2.20 Comm | 0.12614 | 0.12614 | 0.12614 | 0.0 | 0.70 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0012691 | 0.0012691 | 0.0012691 | 0.0 | 0.01 Other | | 0.7974 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110450 -215.24134 -215.24134 14.361468 41.760645 -76.726954 78.050713 -215.24134 0 1110500 -215.24189 -215.24189 0.3806629 -1.2634024 2.8091105 -0.40371939 -215.24189 0 1110600 -215.24193 -215.24193 0.10718144 2.3182226 -0.60201681 -1.3946615 -215.24193 0 1110700 -215.24194 -215.24194 0.13081201 0.41056158 -0.40299967 0.38487412 -215.24194 0 1110800 -215.24194 -215.24194 0.070632178 0.31865324 -0.5765747 0.46981799 -215.24194 0 1110900 -215.24194 -215.24194 -0.11247964 -0.28890162 -0.20444279 0.1559055 -215.24194 0 1111000 -215.24194 -215.24194 0.0013004982 -0.023229813 -0.0053663286 0.032497636 -215.24194 0 1111100 -215.24194 -215.24194 -0.00092034085 -0.00079071649 0.00033359201 -0.0023038981 -215.24194 0 1111200 -215.24194 -215.24194 0.00015498074 0.0001631238 0.00015257065 0.00014924777 -215.24194 0 1111300 -215.24194 -215.24194 -2.4249606e-07 -1.7015118e-07 -2.2498426e-07 -3.3235276e-07 -215.24194 0 1111332 -215.24194 -215.24194 1.8710837e-09 3.1566517e-09 2.0216956e-09 4.3490382e-10 -215.24194 0 Loop time of 36.6041 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.241342088 -215.241944472 -215.241944472 Force two-norm initial, final = 0.368477 1.68226e-11 Force max component initial, final = 0.242843 9.82063e-12 Final line search alpha, max atom move = 1 9.82063e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.396 | 33.396 | 33.396 | 0.0 | 91.23 Neigh | 1.0655 | 1.0655 | 1.0655 | 0.0 | 2.91 Comm | 0.60575 | 0.60575 | 0.60575 | 0.0 | 1.65 Output | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.00 Modify | 0.0023875 | 0.0023875 | 0.0023875 | 0.0 | 0.01 Other | | 1.534 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 89 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111332 -215.19022 -215.19022 21.920316 17.369296 -70.043362 118.43502 -215.19022 0 1111400 -215.19141 -215.19141 1.7380396 0.027789587 1.0862365 4.1000926 -215.19141 0 1111500 -215.19148 -215.19148 0.20753738 0.18002501 -0.26369622 0.70628336 -215.19148 0 1111600 -215.19148 -215.19148 0.074984232 0.12021959 0.078092305 0.026640797 -215.19148 0 1111700 -215.19148 -215.19148 0.0061547244 0.0022073838 0.0080291754 0.0082276141 -215.19148 0 1111800 -215.19148 -215.19148 0.00026207428 0.0009331166 -0.00021585842 6.8964647e-05 -215.19148 0 1111900 -215.19148 -215.19148 0.000787325 0.0011298609 0.00076712476 0.00046498936 -215.19148 0 1112000 -215.19148 -215.19148 1.0721478e-05 3.1456535e-05 -8.1442114e-05 8.2150013e-05 -215.19148 0 1112100 -215.19148 -215.19148 -2.0469986e-09 -2.0995239e-08 -1.0706831e-08 2.5561074e-08 -215.19148 0 1112200 -215.19148 -215.19148 1.1402258e-09 -7.2177777e-09 8.4579667e-09 2.1804884e-09 -215.19148 0 1112300 -215.19148 -215.19148 2.0723083e-10 2.4295989e-10 2.6789083e-10 1.1084177e-10 -215.19148 0 1112400 -215.19148 -215.19148 1.6479622e-10 4.9809421e-11 1.343429e-10 3.1023633e-10 -215.19148 0 1112412 -215.19148 -215.19148 -8.2522196e-11 3.3709636e-10 3.1014811e-10 -8.9481106e-10 -215.19148 0 Loop time of 44.7111 on 1 procs for 1080 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.190223009 -215.191476776 -215.191476776 Force two-norm initial, final = 0.439101 3.52277e-12 Force max component initial, final = 0.368525 2.78375e-12 Final line search alpha, max atom move = 1 2.78375e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.957 | 40.957 | 40.957 | 0.0 | 91.60 Neigh | 1.0779 | 1.0779 | 1.0779 | 0.0 | 2.41 Comm | 0.66954 | 0.66954 | 0.66954 | 0.0 | 1.50 Output | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.00 Modify | 0.0028691 | 0.0028691 | 0.0028691 | 0.0 | 0.01 Other | | 2.003 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112412 -215.12452 -215.12452 28.713141 -7.6550795 -61.81104 155.60554 -215.12452 0 1112500 -215.12655 -215.12655 1.8617046 4.2084179 -2.2746744 3.6513702 -215.12655 0 1112600 -215.12657 -215.12657 -0.019336558 -0.34847156 0.14935368 0.14110821 -215.12657 0 1112700 -215.12657 -215.12657 -0.091877381 -0.2163751 -0.079695573 0.020438531 -215.12657 0 1112800 -215.12657 -215.12657 0.0025439181 -0.13188253 0.0019681325 0.13754616 -215.12657 0 1112893 -215.12657 -215.12657 -0.00056226627 -0.00017287957 -0.0021561616 0.00064224233 -215.12657 0 Loop time of 20.3013 on 1 procs for 481 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.124518196 -215.126567729 -215.126567729 Force two-norm initial, final = 0.532122 9.59195e-06 Force max component initial, final = 0.48425 6.71248e-06 Final line search alpha, max atom move = 1 6.71248e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.335 | 18.335 | 18.335 | 0.0 | 90.31 Neigh | 0.73452 | 0.73452 | 0.73452 | 0.0 | 3.62 Comm | 0.29471 | 0.29471 | 0.29471 | 0.0 | 1.45 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0013235 | 0.0013235 | 0.0013235 | 0.0 | 0.01 Other | | 0.9359 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112893 -215.04791 -215.04791 34.148035 -30.712346 -52.893328 186.04978 -215.04791 0 1112900 -215.04972 -215.04972 11.709778 4.042679 -3.5313403 34.617994 -215.04972 0 1113000 -215.05065 -215.05065 -2.5364616 -2.5694756 -1.098809 -3.9411004 -215.05065 0 1113100 -215.0507 -215.0507 -1.2268101 -1.3508099 -2.0598926 -0.26972776 -215.0507 0 1113200 -215.0507 -215.0507 0.16657602 0.21899017 0.93610349 -0.6553656 -215.0507 0 1113300 -215.05071 -215.05071 0.069932039 0.20124026 0.091514228 -0.082958368 -215.05071 0 1113400 -215.05071 -215.05071 0.010312445 -0.038122903 0.2059681 -0.13690786 -215.05071 0 1113500 -215.05071 -215.05071 0.1563081 0.052830497 0.11963792 0.29645588 -215.05071 0 1113600 -215.05071 -215.05071 0.061480346 -0.22518807 -0.017962888 0.427592 -215.05071 0 1113700 -215.05071 -215.05071 0.0019598054 0.00087597694 0.00036393999 0.0046394992 -215.05071 0 1113800 -215.05071 -215.05071 -3.5450402e-05 0.00038467754 -0.00016763535 -0.0003233934 -215.05071 0 1113900 -215.05071 -215.05071 -1.342991e-05 -1.5780025e-06 -2.9164487e-05 -9.5472393e-06 -215.05071 0 1114000 -215.05071 -215.05071 -3.4426796e-08 -4.0029562e-07 3.7548138e-07 -7.8466142e-08 -215.05071 0 1114100 -215.05071 -215.05071 -6.2679984e-11 1.3011423e-09 1.8809415e-10 -1.6772764e-09 -215.05071 0 1114137 -215.05071 -215.05071 -1.1177432e-09 -1.1957627e-09 -1.4417258e-09 -7.1574107e-10 -215.05071 0 Loop time of 52.8337 on 1 procs for 1244 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.047907922 -215.050711097 -215.050711097 Force two-norm initial, final = 0.622129 6.34674e-12 Force max component initial, final = 0.579098 4.48902e-12 Final line search alpha, max atom move = 1 4.48902e-12 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.146 | 47.146 | 47.146 | 0.0 | 89.24 Neigh | 2.5393 | 2.5393 | 2.5393 | 0.0 | 4.81 Comm | 0.88075 | 0.88075 | 0.88075 | 0.0 | 1.67 Output | 0.021153 | 0.021153 | 0.021153 | 0.0 | 0.04 Modify | 0.0033307 | 0.0033307 | 0.0033307 | 0.0 | 0.01 Other | | 2.243 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 228 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114137 -214.96477 -214.96477 37.074282 -50.032397 -44.147168 205.40241 -214.96477 0 1114200 -214.96797 -214.96797 1.6376176 8.2217156 0.77160784 -4.0804707 -214.96797 0 1114300 -214.96808 -214.96808 0.014258865 -0.16487311 -0.017883533 0.22553324 -214.96808 0 1114400 -214.96808 -214.96808 -0.0083076608 -0.27885026 0.36614363 -0.11221636 -214.96808 0 1114500 -214.96808 -214.96808 -0.45578753 -0.0704878 -1.687155 0.39028023 -214.96808 0 1114600 -214.96808 -214.96808 -0.0072621973 -0.010583054 -0.0069144499 -0.0042890881 -214.96808 0 1114700 -214.96808 -214.96808 -0.0010456006 -0.0017314198 -0.00054237672 -0.00086300519 -214.96808 0 1114800 -214.96808 -214.96808 -0.00070426839 -0.00057788375 -0.00078504819 -0.00074987324 -214.96808 0 1114900 -214.96808 -214.96808 -1.8931217e-06 -1.9870891e-06 -1.9265128e-06 -1.7657631e-06 -214.96808 0 1115000 -214.96808 -214.96808 3.2623483e-09 9.1001999e-09 2.9405726e-09 -2.2537275e-09 -214.96808 0 1115094 -214.96808 -214.96808 1.7217005e-10 -9.3447764e-10 4.8105433e-10 9.6993347e-10 -214.96808 0 Loop time of 39.6126 on 1 procs for 957 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.964765223 -214.968081321 -214.968081321 Force two-norm initial, final = 0.686092 5.5576e-12 Force max component initial, final = 0.639478 3.01886e-12 Final line search alpha, max atom move = 1 3.01886e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.154 | 36.154 | 36.154 | 0.0 | 91.27 Neigh | 0.90318 | 0.90318 | 0.90318 | 0.0 | 2.28 Comm | 0.74052 | 0.74052 | 0.74052 | 0.0 | 1.87 Output | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.00 Modify | 0.0026236 | 0.0026236 | 0.0026236 | 0.0 | 0.01 Other | | 1.811 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115094 -214.87942 -214.87942 39.068838 -63.452755 -35.757241 216.41651 -214.87942 0 1115100 -214.88172 -214.88172 0.89819685 0.32580627 0.37211475 1.9966695 -214.88172 0 1115200 -214.88292 -214.88292 0.57088163 -2.4410024 1.3031516 2.8504958 -214.88292 0 1115300 -214.88295 -214.88295 0.090910028 -0.21217077 0.11996689 0.36493397 -214.88295 0 1115400 -214.88295 -214.88295 0.096785449 0.20211666 0.23816816 -0.14992847 -214.88295 0 1115500 -214.88295 -214.88295 0.036666132 0.24844651 0.29481003 -0.43325815 -214.88295 0 1115600 -214.88295 -214.88295 -0.10049511 -0.19418838 -0.07358226 -0.03371469 -214.88295 0 1115700 -214.88295 -214.88295 0.024215314 0.022093522 0.041806941 0.0087454792 -214.88295 0 1115800 -214.88295 -214.88295 0.009051754 0.011430289 0.012064606 0.0036603666 -214.88295 0 1115900 -214.88295 -214.88295 8.7744398e-05 9.1856021e-05 0.00010379015 6.7587027e-05 -214.88295 0 1116000 -214.88295 -214.88295 -9.9381823e-08 3.141163e-06 -1.8967743e-05 1.5528434e-05 -214.88295 0 1116100 -214.88295 -214.88295 1.1995942e-06 4.1174518e-06 1.3418111e-06 -1.8604802e-06 -214.88295 0 1116200 -214.88295 -214.88295 3.1696262e-07 2.2834082e-07 5.6519796e-07 1.5734909e-07 -214.88295 0 1116300 -214.88295 -214.88295 -3.5794751e-08 -4.4489022e-08 -7.474727e-08 1.1852038e-08 -214.88295 0 1116400 -214.88295 -214.88295 3.276091e-09 1.1800827e-08 6.5070722e-09 -8.4796258e-09 -214.88295 0 1116417 -214.88295 -214.88295 9.5307689e-10 7.0942832e-10 2.2482714e-09 -9.8469063e-11 -214.88295 0 Loop time of 54.2522 on 1 procs for 1323 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.87942456 -214.882952937 -214.882952937 Force two-norm initial, final = 0.725063 8.42675e-12 Force max component initial, final = 0.673939 7.00324e-12 Final line search alpha, max atom move = 1 7.00324e-12 Iterations, force evaluations = 1323 2645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.324 | 50.324 | 50.324 | 0.0 | 92.76 Neigh | 0.99524 | 0.99524 | 0.99524 | 0.0 | 1.83 Comm | 0.78092 | 0.78092 | 0.78092 | 0.0 | 1.44 Output | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.00 Modify | 0.0035279 | 0.0035279 | 0.0035279 | 0.0 | 0.01 Other | | 2.148 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75038 ave 75038 max 75038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75038 Ave neighs/atom = 646.879 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116417 -214.7958 -214.7958 38.451456 -71.712812 -28.568145 215.63533 -214.7958 0 1116500 -214.79914 -214.79914 1.3980255 2.3238618 0.67314468 1.19707 -214.79914 0 1116600 -214.79921 -214.79921 0.45400555 0.12610798 0.53889135 0.69701732 -214.79921 0 1116700 -214.79921 -214.79921 0.28948665 0.47693485 0.80561546 -0.41409035 -214.79921 0 1116800 -214.79921 -214.79921 -0.13024956 -0.18368174 0.23245833 -0.43952527 -214.79921 0 1116900 -214.79921 -214.79921 0.083943884 -0.17023166 0.053021329 0.36904198 -214.79921 0 1117000 -214.79921 -214.79921 -0.042164401 -0.021398742 -0.076234908 -0.028859552 -214.79921 0 1117100 -214.79921 -214.79921 -0.0025140056 -0.0032300915 0.00016224118 -0.0044741665 -214.79921 0 1117200 -214.79921 -214.79921 1.5697104e-06 1.9716752e-05 -1.8217745e-05 3.2101244e-06 -214.79921 0 1117300 -214.79921 -214.79921 1.6924689e-07 4.2678994e-07 1.2147217e-07 -4.052144e-08 -214.79921 0 1117400 -214.79921 -214.79921 -7.8121208e-10 -2.4970517e-09 -1.8459374e-10 3.3800916e-10 -214.79921 0 1117498 -214.79921 -214.79921 -3.8192601e-11 -7.2870835e-10 -2.7963129e-10 8.9376183e-10 -214.79921 0 Loop time of 44.8438 on 1 procs for 1081 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.795803184 -214.799210517 -214.799210517 Force two-norm initial, final = 0.727056 4.00482e-12 Force max component initial, final = 0.671691 2.78335e-12 Final line search alpha, max atom move = 1 2.78335e-12 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.025 | 41.025 | 41.025 | 0.0 | 91.48 Neigh | 1.3221 | 1.3221 | 1.3221 | 0.0 | 2.95 Comm | 0.87623 | 0.87623 | 0.87623 | 0.0 | 1.95 Output | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.00 Modify | 0.0029986 | 0.0029986 | 0.0029986 | 0.0 | 0.01 Other | | 1.617 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74966 ave 74966 max 74966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74966 Ave neighs/atom = 646.259 Neighbor list builds = 114 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117498 -214.80961 -214.80961 -5.0474253 0.73945024 10.644819 -26.526546 -214.80961 0 1117500 -214.80961 -214.80961 -3.149759 -3.8447934 -4.4637295 -1.1407543 -214.80961 0 1117600 -214.80966 -214.80966 0.072861824 0.44570303 0.80077644 -1.027894 -214.80966 0 1117700 -214.80966 -214.80966 -0.55342457 -0.71894601 -0.92752749 -0.013800219 -214.80966 0 1117800 -214.80966 -214.80966 0.069795912 0.19836953 0.047043121 -0.036024916 -214.80966 0 1117900 -214.80966 -214.80966 -0.012091575 -0.017375712 -0.0087792477 -0.010119765 -214.80966 0 1118000 -214.80966 -214.80966 0.00012078983 -0.0023730566 0.0023473342 0.00038809192 -214.80966 0 1118100 -214.80966 -214.80966 1.0005804e-05 -3.9395357e-05 6.196115e-05 7.4516191e-06 -214.80966 0 1118200 -214.80966 -214.80966 -1.4739792e-07 2.3097141e-10 -3.6996382e-07 -7.2460918e-08 -214.80966 0 1118232 -214.80966 -214.80966 2.2167355e-07 3.4827826e-08 1.0615966e-07 5.2403315e-07 -214.80966 0 Loop time of 30.1696 on 1 procs for 734 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.809609902 -214.809662076 -214.809662076 Force two-norm initial, final = 0.0906712 1.69256e-09 Force max component initial, final = 0.0826517 1.63283e-09 Final line search alpha, max atom move = 1 1.63283e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.835 | 27.835 | 27.835 | 0.0 | 92.26 Neigh | 0.66182 | 0.66182 | 0.66182 | 0.0 | 2.19 Comm | 0.54453 | 0.54453 | 0.54453 | 0.0 | 1.80 Output | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.00 Modify | 0.022454 | 0.022454 | 0.022454 | 0.0 | 0.07 Other | | 1.105 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75006 ave 75006 max 75006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75006 Ave neighs/atom = 646.603 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118232 -214.72866 -214.72866 36.048442 -74.758047 -20.291153 203.19453 -214.72866 0 1118300 -214.73151 -214.73151 -5.377359 -7.7193105 -4.0289469 -4.3838197 -214.73151 0 1118400 -214.73161 -214.73161 0.90166704 0.80131228 0.71932148 1.1843674 -214.73161 0 1118500 -214.73161 -214.73161 0.67319976 1.6160819 0.87987153 -0.47635415 -214.73161 0 1118600 -214.73162 -214.73162 3.0754419 2.0276283 4.2784875 2.9202098 -214.73162 0 1118700 -214.73162 -214.73162 -0.0091341161 -0.046566937 0.024269475 -0.0051048866 -214.73162 0 1118800 -214.73162 -214.73162 0.0013068589 -0.00046134188 0.0094389631 -0.0050570444 -214.73162 0 1118900 -214.73162 -214.73162 2.2066151e-05 -4.4891255e-05 -4.5066472e-05 0.00015615618 -214.73162 0 1118903 -214.73162 -214.73162 1.179642e-05 -1.3065378e-05 2.9126374e-05 1.9328262e-05 -214.73162 0 Loop time of 28.6058 on 1 procs for 671 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.728663214 -214.731620487 -214.731620487 Force two-norm initial, final = 0.69006 4.89522e-07 Force max component initial, final = 0.633092 1.08836e-07 Final line search alpha, max atom move = 1 1.08836e-07 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.58 | 25.58 | 25.58 | 0.0 | 89.42 Neigh | 1.4304 | 1.4304 | 1.4304 | 0.0 | 5.00 Comm | 0.53237 | 0.53237 | 0.53237 | 0.0 | 1.86 Output | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.00 Modify | 0.0018268 | 0.0018268 | 0.0018268 | 0.0 | 0.01 Other | | 1.06 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74970 ave 74970 max 74970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74970 Ave neighs/atom = 646.293 Neighbor list builds = 134 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118903 -214.65824 -214.65824 32.845227 -72.512287 -15.3394 186.38737 -214.65824 0 1119000 -214.66066 -214.66066 -0.21499152 -1.9562191 -1.2208375 2.5320821 -214.66066 0 1119100 -214.66068 -214.66068 0.0033257817 0.021314539 0.087015078 -0.098352273 -214.66068 0 1119200 -214.66068 -214.66068 0.079537601 0.043741604 0.073394201 0.121477 -214.66068 0 1119300 -214.66068 -214.66068 -0.016753366 -0.013181769 -0.023940913 -0.013137414 -214.66068 0 1119400 -214.66068 -214.66068 0.0055560773 0.0085851964 0.0023054616 0.005777574 -214.66068 0 1119500 -214.66068 -214.66068 -0.00066649467 -0.00016387363 -0.00010046112 -0.0017351493 -214.66068 0 1119600 -214.66068 -214.66068 1.6915519e-05 -3.069822e-05 -3.3976149e-05 0.00011542092 -214.66068 0 1119700 -214.66068 -214.66068 3.3855415e-05 8.4088038e-06 1.3503798e-06 9.1807061e-05 -214.66068 0 1119800 -214.66068 -214.66068 8.0101367e-07 7.5156584e-07 4.3832594e-07 1.2131492e-06 -214.66068 0 1119900 -214.66068 -214.66068 2.098366e-06 3.1015149e-06 2.0426085e-06 1.1509746e-06 -214.66068 0 1119919 -214.66068 -214.66068 -1.4667192e-07 -1.6882721e-07 -1.9943836e-07 -7.1750194e-08 -214.66068 0 Loop time of 41.4339 on 1 procs for 1016 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.658236042 -214.660676066 -214.660676066 Force two-norm initial, final = 0.636378 1.15117e-09 Force max component initial, final = 0.580882 6.21672e-10 Final line search alpha, max atom move = 1 6.21672e-10 Iterations, force evaluations = 1016 2031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.477 | 38.477 | 38.477 | 0.0 | 92.86 Neigh | 0.79794 | 0.79794 | 0.79794 | 0.0 | 1.93 Comm | 0.49493 | 0.49493 | 0.49493 | 0.0 | 1.19 Output | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.00 Modify | 0.0026929 | 0.0026929 | 0.0026929 | 0.0 | 0.01 Other | | 1.66 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119919 -214.59709 -214.59709 28.63361 -66.315343 -11.39148 163.60765 -214.59709 0 1120000 -214.5989 -214.5989 3.9162104 6.2136499 1.4786866 4.0562948 -214.5989 0 1120100 -214.59894 -214.59894 -0.038965993 0.1905209 -0.38630998 0.078891103 -214.59894 0 1120200 -214.59894 -214.59894 0.83669576 0.79484226 0.74233108 0.97291396 -214.59894 0 1120300 -214.59894 -214.59894 0.19253456 0.01820917 0.034155048 0.52523948 -214.59894 0 1120400 -214.59894 -214.59894 -0.0081357637 -0.028056598 -0.010624449 0.014273756 -214.59894 0 1120500 -214.59894 -214.59894 0.032803733 0.030333709 0.029183061 0.038894428 -214.59894 0 1120600 -214.59894 -214.59894 -0.020100341 -0.018740763 -0.026863122 -0.014697138 -214.59894 0 1120700 -214.59894 -214.59894 0.0032301867 0.0021972407 0.0049318958 0.0025614236 -214.59894 0 1120800 -214.59894 -214.59894 -9.1498299e-05 -0.00018719749 0.00027467225 -0.00036196966 -214.59894 0 1120807 -214.59894 -214.59894 -0.001084762 -0.00081732417 -0.0018193724 -0.00061758931 -214.59894 0 Loop time of 36.495 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.59709247 -214.598938873 -214.598938873 Force two-norm initial, final = 0.561133 6.63421e-06 Force max component initial, final = 0.510017 5.67247e-06 Final line search alpha, max atom move = 1 5.67247e-06 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.413 | 33.413 | 33.413 | 0.0 | 91.56 Neigh | 0.95731 | 0.95731 | 0.95731 | 0.0 | 2.62 Comm | 0.59261 | 0.59261 | 0.59261 | 0.0 | 1.62 Output | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.00 Modify | 0.022725 | 0.022725 | 0.022725 | 0.0 | 0.06 Other | | 1.508 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74766 ave 74766 max 74766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74766 Ave neighs/atom = 644.534 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120807 -214.54673 -214.54673 23.799632 -56.108728 -8.2041142 135.71174 -214.54673 0 1120900 -214.54797 -214.54797 -3.1469679 -3.5453411 -0.9628117 -4.932751 -214.54797 0 1121000 -214.54799 -214.54799 0.025252359 0.016484607 -0.023233991 0.082506461 -214.54799 0 1121100 -214.54799 -214.54799 -0.0051024772 -0.0041846209 -0.0096815827 -0.0014412281 -214.54799 0 1121200 -214.54799 -214.54799 9.945859e-07 1.5384309e-06 2.8444655e-06 -1.3991387e-06 -214.54799 0 1121300 -214.54799 -214.54799 2.5299577e-07 2.4459994e-07 3.366541e-07 1.7773328e-07 -214.54799 0 1121340 -214.54799 -214.54799 -5.1721697e-09 2.5877319e-09 -1.047019e-08 -7.6340508e-09 -214.54799 0 Loop time of 22.0088 on 1 procs for 533 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.546730816 -214.547987945 -214.547987945 Force two-norm initial, final = 0.466518 5.83211e-11 Force max component initial, final = 0.423152 3.26506e-11 Final line search alpha, max atom move = 1 3.26506e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.136 | 20.136 | 20.136 | 0.0 | 91.49 Neigh | 0.58963 | 0.58963 | 0.58963 | 0.0 | 2.68 Comm | 0.4811 | 0.4811 | 0.4811 | 0.0 | 2.19 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0014324 | 0.0014324 | 0.0014324 | 0.0 | 0.01 Other | | 0.8 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74702 ave 74702 max 74702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74702 Ave neighs/atom = 643.983 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121340 -214.50819 -214.50819 18.565164 -43.92512 -5.3588377 104.97945 -214.50819 0 1121400 -214.5089 -214.5089 -0.098725879 -0.75478502 0.56861723 -0.11000985 -214.5089 0 1121500 -214.50893 -214.50893 -0.12409288 -0.33361659 0.21528081 -0.25394286 -214.50893 0 1121600 -214.50893 -214.50893 -0.26495118 -0.46061043 -0.57522662 0.24098351 -214.50893 0 1121700 -214.50893 -214.50893 -0.13382365 0.10305843 0.67234933 -1.1768787 -214.50893 0 1121800 -214.50893 -214.50893 -0.010758491 -0.03303374 -0.0028223858 0.003580654 -214.50893 0 1121900 -214.50893 -214.50893 9.5736167e-05 4.6343983e-05 3.4526594e-05 0.00020633792 -214.50893 0 1121916 -214.50893 -214.50893 -1.3387356e-06 4.4513731e-05 -3.8126616e-05 -1.0403322e-05 -214.50893 0 Loop time of 23.812 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 = -214.508186047 -214.508927674 -214.508927674 Force two-norm initial, final = 0.361283 3.31095e-07 Force max component initial, final = 0.327391 1.3886e-07 Final line search alpha, max atom move = 1 1.3886e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.691 | 21.691 | 21.691 | 0.0 | 91.09 Neigh | 0.69375 | 0.69375 | 0.69375 | 0.0 | 2.91 Comm | 0.4388 | 0.4388 | 0.4388 | 0.0 | 1.84 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.021837 | 0.021837 | 0.021837 | 0.0 | 0.09 Other | | 0.9665 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74642 ave 74642 max 74642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74642 Ave neighs/atom = 643.466 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121916 -214.48217 -214.48217 12.013613 -30.420241 -3.5454356 70.006517 -214.48217 0 1122000 -214.48251 -214.48251 -0.58734552 -1.3631253 0.20273952 -0.60165081 -214.48251 0 1122100 -214.48251 -214.48251 -0.076552673 -0.021319224 -0.012534657 -0.19580414 -214.48251 0 1122200 -214.48251 -214.48251 -0.22192434 -0.32520117 -0.28917788 -0.051393972 -214.48251 0 1122300 -214.48251 -214.48251 0.11588682 -0.28388179 0.52748257 0.10405967 -214.48251 0 1122400 -214.48251 -214.48251 -1.5480532e-05 0.0014396318 -0.0014433879 -4.2685439e-05 -214.48251 0 1122500 -214.48251 -214.48251 -0.00047169901 -0.00080075243 0.00033502665 -0.00094937124 -214.48251 0 1122600 -214.48251 -214.48251 1.0828545e-05 8.7847402e-06 2.7402503e-05 -3.7016084e-06 -214.48251 0 1122700 -214.48251 -214.48251 1.6222325e-09 -8.987209e-09 1.213989e-08 1.7140162e-09 -214.48251 0 1122800 -214.48251 -214.48251 1.5141934e-08 1.8238816e-08 1.0880884e-08 1.6306103e-08 -214.48251 0 1122900 -214.48251 -214.48251 -2.9813608e-09 -2.4854238e-09 -3.3175418e-09 -3.1411169e-09 -214.48251 0 1122926 -214.48251 -214.48251 -2.6645661e-09 2.8794563e-09 -7.772723e-09 -3.1004315e-09 -214.48251 0 Loop time of 40.9054 on 1 procs for 1010 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.482173929 -214.482513126 -214.482513126 Force two-norm initial, final = 0.242427 2.78086e-11 Force max component initial, final = 0.218356 2.42454e-11 Final line search alpha, max atom move = 1 2.42454e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.859 | 37.859 | 37.859 | 0.0 | 92.55 Neigh | 0.46216 | 0.46216 | 0.46216 | 0.0 | 1.13 Comm | 0.64589 | 0.64589 | 0.64589 | 0.0 | 1.58 Output | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.00 Modify | 0.0027049 | 0.0027049 | 0.0027049 | 0.0 | 0.01 Other | | 1.935 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74646 ave 74646 max 74646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74646 Ave neighs/atom = 643.5 Neighbor list builds = 35 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122926 -214.46913 -214.46913 6.4290018 -15.10572 -1.5370222 35.929748 -214.46913 0 1123000 -214.46922 -214.46922 0.037982645 0.062144579 0.55723665 -0.50543329 -214.46922 0 1123100 -214.46922 -214.46922 -0.16183265 -0.13518065 0.038487239 -0.38880455 -214.46922 0 1123200 -214.46922 -214.46922 -0.12461692 -0.18265949 0.0017693809 -0.19296065 -214.46922 0 1123300 -214.46922 -214.46922 -0.052748355 -0.075946405 -0.064039885 -0.018258775 -214.46922 0 1123355 -214.46922 -214.46922 0.0084948278 0.034115693 -0.015540266 0.0069090562 -214.46922 0 Loop time of 17.4143 on 1 procs for 429 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.46912591 -214.469217525 -214.469217525 Force two-norm initial, final = 0.123813 0.000130856 Force max component initial, final = 0.112079 0.000106431 Final line search alpha, max atom move = 1 0.000106431 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.366 | 16.366 | 16.366 | 0.0 | 93.98 Neigh | 0.18316 | 0.18316 | 0.18316 | 0.0 | 1.05 Comm | 0.26125 | 0.26125 | 0.26125 | 0.0 | 1.50 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.021601 | 0.021601 | 0.021601 | 0.0 | 0.12 Other | | 0.5824 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74590 ave 74590 max 74590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74590 Ave neighs/atom = 643.017 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 : 1123355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123355 -214.46924 -214.46924 0.0007775544 -0.015168518 0.082881823 -0.065380642 -214.46924 0 1123400 -214.46925 -214.46925 -0.30214268 -0.24761981 -0.39272819 -0.26608006 -214.46925 0 1123500 -214.46925 -214.46925 -0.0026603023 -0.0044228557 0.0038089574 -0.0073670086 -214.46925 0 1123600 -214.46925 -214.46925 0.00048110581 0.0020116531 -0.0014128244 0.0008444888 -214.46925 0 1123700 -214.46925 -214.46925 0.00026372355 0.00049917235 0.00047500354 -0.00018300523 -214.46925 0 1123800 -214.46925 -214.46925 -1.9497294e-07 -1.9933526e-07 -2.1178006e-07 -1.7380349e-07 -214.46925 0 1123827 -214.46925 -214.46925 3.1519622e-09 -1.2223716e-07 1.1972598e-07 1.1967069e-08 -214.46925 0 Loop time of 18.9985 on 1 procs for 472 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.469244648 -214.469251226 -214.469251226 Force two-norm initial, final = 0.0061892 5.42642e-10 Force max component initial, final = 0.00220914 3.81326e-10 Final line search alpha, max atom move = 1 3.81326e-10 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.946 | 17.946 | 17.946 | 0.0 | 94.46 Neigh | 0.028415 | 0.028415 | 0.028415 | 0.0 | 0.15 Comm | 0.23209 | 0.23209 | 0.23209 | 0.0 | 1.22 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.021726 | 0.021726 | 0.021726 | 0.0 | 0.11 Other | | 0.7697 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74622 ave 74622 max 74622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74622 Ave neighs/atom = 643.293 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 : 1123827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123827 -214.48253 -214.48253 -6.2907337 15.026212 1.6959944 -35.594408 -214.48253 0 1123900 -214.48262 -214.48262 0.086977286 1.7073743 -0.88431489 -0.56212752 -214.48262 0 1124000 -214.48262 -214.48262 -0.093500273 -0.17282478 -0.050468859 -0.057207178 -214.48262 0 1124100 -214.48262 -214.48262 0.011426768 0.021760382 0.0017163941 0.010803528 -214.48262 0 1124200 -214.48262 -214.48262 1.2981384e-05 6.6701633e-05 -3.0128801e-05 2.37132e-06 -214.48262 0 1124300 -214.48262 -214.48262 1.3104261e-06 8.9910842e-07 1.6373639e-06 1.3948059e-06 -214.48262 0 1124400 -214.48262 -214.48262 -1.7150683e-09 5.1451957e-09 -2.6191162e-09 -7.6712843e-09 -214.48262 0 1124457 -214.48262 -214.48262 1.5092218e-09 -4.7587687e-10 3.1556476e-09 1.8478948e-09 -214.48262 0 Loop time of 25.5311 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.482527652 -214.482619153 -214.482619153 Force two-norm initial, final = 0.122759 2.6565e-11 Force max component initial, final = 0.111039 9.84388e-12 Final line search alpha, max atom move = 1 9.84388e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.783 | 23.783 | 23.783 | 0.0 | 93.15 Neigh | 0.23991 | 0.23991 | 0.23991 | 0.0 | 0.94 Comm | 0.36906 | 0.36906 | 0.36906 | 0.0 | 1.45 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0016968 | 0.0016968 | 0.0016968 | 0.0 | 0.01 Other | | 1.137 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74622 ave 74622 max 74622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74622 Ave neighs/atom = 643.293 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 : 1124457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124457 -214.50878 -214.50878 -12.167144 29.145369 3.4373732 -69.084174 -214.50878 0 1124500 -214.50909 -214.50909 5.1426028 4.7874332 7.7739162 2.8664589 -214.50909 0 1124600 -214.5091 -214.5091 0.2399565 -0.30450389 -0.35209487 1.3764683 -214.5091 0 1124700 -214.50911 -214.50911 0.28029353 0.22852862 0.066972063 0.54537991 -214.50911 0 1124800 -214.50911 -214.50911 0.24750853 0.10834388 0.35065371 0.283528 -214.50911 0 1124900 -214.50911 -214.50911 -0.013892435 -0.001265398 -0.019798052 -0.020613853 -214.50911 0 1124978 -214.50911 -214.50911 -0.00018628587 0.00082508607 0.00012263876 -0.0015065824 -214.50911 0 Loop time of 21.6422 on 1 procs for 521 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.508776807 -214.50911303 -214.50911303 Force two-norm initial, final = 0.238123 5.85637e-06 Force max component initial, final = 0.215501 4.69987e-06 Final line search alpha, max atom move = 1 4.69987e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.643 | 19.643 | 19.643 | 0.0 | 90.76 Neigh | 0.63035 | 0.63035 | 0.63035 | 0.0 | 2.91 Comm | 0.48471 | 0.48471 | 0.48471 | 0.0 | 2.24 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0013657 | 0.0013657 | 0.0013657 | 0.0 | 0.01 Other | | 0.883 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74638 ave 74638 max 74638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74638 Ave neighs/atom = 643.431 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124978 -214.54753 -214.54753 -18.035314 42.378307 5.3260512 -101.8103 -214.54753 0 1125000 -214.54816 -214.54816 -2.7293197 -5.2833895 11.246526 -14.151096 -214.54816 0 1125100 -214.54825 -214.54825 -1.9826049 -2.7654049 -0.71377264 -2.4686371 -214.54825 0 1125200 -214.54825 -214.54825 0.45605067 0.28508943 0.80576758 0.277295 -214.54825 0 1125300 -214.54825 -214.54825 -0.23343921 -0.70665081 -0.11522609 0.12155927 -214.54825 0 1125400 -214.54825 -214.54825 -0.13116975 -0.059392991 -0.13137463 -0.20274161 -214.54825 0 1125500 -214.54825 -214.54825 0.00079499491 -0.0014803445 0.0046838074 -0.00081847816 -214.54825 0 1125600 -214.54825 -214.54825 0.0007544904 0.00065611675 0.0027178736 -0.0011105191 -214.54825 0 1125700 -214.54825 -214.54825 -0.00045705422 -0.0004501047 -0.00046049148 -0.00046056649 -214.54825 0 1125800 -214.54825 -214.54825 4.8232922e-09 6.0360371e-08 -2.438649e-08 -2.1504004e-08 -214.54825 0 1125900 -214.54825 -214.54825 -1.2257421e-09 -2.6870144e-09 -2.426792e-09 1.43658e-09 -214.54825 0 1126000 -214.54825 -214.54825 8.157444e-10 1.2709395e-09 4.7543165e-10 7.0086202e-10 -214.54825 0 1126004 -214.54825 -214.54825 9.5523425e-10 1.8181248e-09 3.7405951e-10 6.7351841e-10 -214.54825 0 Loop time of 42.4662 on 1 procs for 1026 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.547527612 -214.548252939 -214.548252939 Force two-norm initial, final = 0.350135 8.56578e-12 Force max component initial, final = 0.317554 5.66929e-12 Final line search alpha, max atom move = 1 5.66929e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.784 | 38.784 | 38.784 | 0.0 | 91.33 Neigh | 1.1329 | 1.1329 | 1.1329 | 0.0 | 2.67 Comm | 0.54123 | 0.54123 | 0.54123 | 0.0 | 1.27 Output | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.00 Modify | 0.002836 | 0.002836 | 0.002836 | 0.0 | 0.01 Other | | 2.005 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74682 ave 74682 max 74682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74682 Ave neighs/atom = 643.81 Neighbor list builds = 95 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126004 -214.59808 -214.59808 -22.905253 53.60257 8.293359 -130.61169 -214.59808 0 1126100 -214.59929 -214.59929 2.0854177 1.2006745 3.0124315 2.0431471 -214.59929 0 1126200 -214.5993 -214.5993 -0.048968138 -0.20673494 0.15622055 -0.096390029 -214.5993 0 1126300 -214.5993 -214.5993 -0.0050740376 0.04660642 0.28179365 -0.34362219 -214.5993 0 1126400 -214.5993 -214.5993 -0.001580258 0.042217402 -0.10048825 0.053530071 -214.5993 0 1126500 -214.5993 -214.5993 -0.036918598 0.071253433 -0.063667856 -0.11834137 -214.5993 0 1126600 -214.5993 -214.5993 0.012892239 0.016732238 -7.7667781e-05 0.022022148 -214.5993 0 1126700 -214.5993 -214.5993 0.011432151 0.093302622 -0.031338944 -0.027667225 -214.5993 0 1126800 -214.5993 -214.5993 0.0035039779 0.0057417466 0.0046132771 0.00015690997 -214.5993 0 1126900 -214.5993 -214.5993 0.0021050396 0.0015024538 0.0019162864 0.0028963786 -214.5993 0 1127000 -214.5993 -214.5993 0.00010957457 4.9963698e-05 3.7159746e-05 0.00024160025 -214.5993 0 1127100 -214.5993 -214.5993 -3.3841138e-07 2.8755187e-07 -4.4673115e-08 -1.2581129e-06 -214.5993 0 1127200 -214.5993 -214.5993 2.9406219e-08 1.7633023e-08 -2.1735072e-09 7.2759141e-08 -214.5993 0 1127300 -214.5993 -214.5993 -2.8705875e-09 -1.3220516e-08 -4.577291e-09 9.1860446e-09 -214.5993 0 1127351 -214.5993 -214.5993 -1.1357174e-10 1.4436898e-10 3.272083e-10 -8.1229249e-10 -214.5993 0 Loop time of 54.9149 on 1 procs for 1347 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.598076407 -214.599296829 -214.599296829 Force two-norm initial, final = 0.448552 3.26076e-12 Force max component initial, final = 0.407327 2.5335e-12 Final line search alpha, max atom move = 1 2.5335e-12 Iterations, force evaluations = 1347 2694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.024 | 51.024 | 51.024 | 0.0 | 92.91 Neigh | 0.58521 | 0.58521 | 0.58521 | 0.0 | 1.07 Comm | 1.0352 | 1.0352 | 1.0352 | 0.0 | 1.89 Output | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.00 Modify | 0.0036075 | 0.0036075 | 0.0036075 | 0.0 | 0.01 Other | | 2.266 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74766 ave 74766 max 74766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74766 Ave neighs/atom = 644.534 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127351 -214.65935 -214.65935 -27.259752 62.475863 11.440204 -155.69532 -214.65935 0 1127400 -214.66101 -214.66101 -0.32129944 -7.146459 13.784536 -7.6019757 -214.66101 0 1127500 -214.66112 -214.66112 0.18087863 0.1743256 0.2992593 0.069050982 -214.66112 0 1127600 -214.66112 -214.66112 0.054171708 0.064174304 -0.013941733 0.11228255 -214.66112 0 1127700 -214.66112 -214.66112 -0.032532179 0.014560692 -0.26796892 0.15581169 -214.66112 0 1127800 -214.66112 -214.66112 0.015998926 0.010884087 0.014710398 0.022402292 -214.66112 0 1127900 -214.66112 -214.66112 0.00031554214 9.7055261e-05 -0.00018399377 0.0010335649 -214.66112 0 1128000 -214.66112 -214.66112 -4.2425277e-07 -1.0311114e-05 -2.6500281e-06 1.1688383e-05 -214.66112 0 1128100 -214.66112 -214.66112 -1.3734783e-08 -1.1593913e-07 -8.6771347e-08 1.6150613e-07 -214.66112 0 1128190 -214.66112 -214.66112 3.9217135e-10 -2.387536e-09 1.0435946e-09 2.5204554e-09 -214.66112 0 Loop time of 35.2064 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.659347384 -214.661124427 -214.661124427 Force two-norm initial, final = 0.533386 1.43744e-11 Force max component initial, final = 0.48546 7.85992e-12 Final line search alpha, max atom move = 1 7.85992e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.128 | 32.128 | 32.128 | 0.0 | 91.26 Neigh | 1.3516 | 1.3516 | 1.3516 | 0.0 | 3.84 Comm | 0.62535 | 0.62535 | 0.62535 | 0.0 | 1.78 Output | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.00 Modify | 0.0023119 | 0.0023119 | 0.0023119 | 0.0 | 0.01 Other | | 1.099 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 Neighbor list builds = 114 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128190 -214.72982 -214.72982 -31.043761 68.417155 15.063877 -176.61231 -214.72982 0 1128200 -214.73143 -214.73143 41.971396 77.912234 -18.651586 66.653539 -214.73143 0 1128300 -214.73209 -214.73209 0.10842286 5.002216 -1.8000385 -2.876909 -214.73209 0 1128400 -214.73215 -214.73215 2.1882575 -1.1209447 4.0553885 3.6303288 -214.73215 0 1128500 -214.73215 -214.73215 -0.66647264 -0.86629639 -0.40468499 -0.72843654 -214.73215 0 1128600 -214.73215 -214.73215 -0.01876204 -0.01982181 -0.032674531 -0.0037897799 -214.73215 0 1128700 -214.73216 -214.73216 0.012145168 0.00090853319 -0.0060109875 0.041537957 -214.73216 0 1128800 -214.73216 -214.73216 -0.0013480025 -0.0018566876 -0.0017337657 -0.00045355417 -214.73216 0 1128900 -214.73216 -214.73216 -1.0092031e-05 -0.00014433167 -0.00028222332 0.0003962789 -214.73216 0 1129000 -214.73216 -214.73216 -4.3862265e-06 -4.5241972e-05 3.5616203e-05 -3.5329106e-06 -214.73216 0 1129100 -214.73216 -214.73216 -3.6724242e-06 8.3965945e-08 -7.6421084e-06 -3.4591303e-06 -214.73216 0 1129132 -214.73216 -214.73216 -9.5827309e-07 -8.1217399e-07 -5.7547073e-07 -1.4871745e-06 -214.73216 0 Loop time of 40.3482 on 1 procs for 942 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.729820112 -214.732155013 -214.732155013 Force two-norm initial, final = 0.602722 6.69915e-09 Force max component initial, final = 0.550555 4.6368e-09 Final line search alpha, max atom move = 1 4.6368e-09 Iterations, force evaluations = 942 1883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.792 | 35.792 | 35.792 | 0.0 | 88.71 Neigh | 2.2258 | 2.2258 | 2.2258 | 0.0 | 5.52 Comm | 0.71509 | 0.71509 | 0.71509 | 0.0 | 1.77 Output | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.00 Modify | 0.0025582 | 0.0025582 | 0.0025582 | 0.0 | 0.01 Other | | 1.612 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74946 ave 74946 max 74946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74946 Ave neighs/atom = 646.086 Neighbor list builds = 182 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129132 -214.80745 -214.80745 -33.545008 70.26809 19.694708 -190.59782 -214.80745 0 1129200 -214.81005 -214.81005 -4.0787864 1.9649476 -7.9347005 -6.2666063 -214.81005 0 1129300 -214.81025 -214.81025 0.4310392 0.17197979 0.38274197 0.73839583 -214.81025 0 1129400 -214.81026 -214.81026 -0.37451043 -0.7100041 -1.3617839 0.94825675 -214.81026 0 1129500 -214.81027 -214.81027 -0.141206 -0.6497251 -0.13416506 0.36027215 -214.81027 0 1129600 -214.81027 -214.81027 -0.0038801234 -0.01365552 0.025155747 -0.023140597 -214.81027 0 1129700 -214.81027 -214.81027 0.00038070539 0.0013192166 0.00048423736 -0.00066133775 -214.81027 0 1129800 -214.81027 -214.81027 6.8639091e-05 6.3413108e-05 3.8872392e-05 0.00010363177 -214.81027 0 1129869 -214.81027 -214.81027 -1.8278745e-07 -8.3900973e-07 5.5279318e-07 -2.6214579e-07 -214.81027 0 Loop time of 31.4574 on 1 procs for 737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.807453837 -214.810266843 -214.810266843 Force two-norm initial, final = 0.64762 1.87262e-08 Force max component initial, final = 0.594003 3.3695e-09 Final line search alpha, max atom move = 1 3.3695e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.055 | 28.055 | 28.055 | 0.0 | 89.18 Neigh | 1.5401 | 1.5401 | 1.5401 | 0.0 | 4.90 Comm | 0.57638 | 0.57638 | 0.57638 | 0.0 | 1.83 Output | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.00 Modify | 0.0020125 | 0.0020125 | 0.0020125 | 0.0 | 0.01 Other | | 1.284 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75010 ave 75010 max 75010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75010 Ave neighs/atom = 646.638 Neighbor list builds = 138 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129869 -214.8896 -214.8896 -34.988526 67.706559 25.27049 -197.94263 -214.8896 0 1129900 -214.89231 -214.89231 -19.381066 -46.77856 -2.1757373 -9.1889007 -214.89231 0 1130000 -214.8927 -214.8927 4.4273883 5.9062056 8.7632129 -1.3872534 -214.8927 0 1130100 -214.89273 -214.89273 -0.020477857 -0.10752496 -0.43875098 0.48484236 -214.89273 0 1130200 -214.89273 -214.89273 0.2414516 0.56919719 0.097620296 0.057537317 -214.89273 0 1130300 -214.89273 -214.89273 -0.048036007 -0.017128835 -0.092926099 -0.034053086 -214.89273 0 1130400 -214.89273 -214.89273 0.0026664688 0.0051711932 0.00018361412 0.002644599 -214.89273 0 1130452 -214.89273 -214.89273 0.0043790253 0.006361236 0.0037779519 0.002997888 -214.89273 0 Loop time of 25.0719 on 1 procs for 583 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.88960391 -214.892730906 -214.892730906 Force two-norm initial, final = 0.668855 2.49842e-05 Force max component initial, final = 0.616728 1.98088e-05 Final line search alpha, max atom move = 1 1.98088e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.158 | 22.158 | 22.158 | 0.0 | 88.38 Neigh | 1.5139 | 1.5139 | 1.5139 | 0.0 | 6.04 Comm | 0.4398 | 0.4398 | 0.4398 | 0.0 | 1.75 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.0015795 | 0.0015795 | 0.0015795 | 0.0 | 0.01 Other | | 0.9583 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75078 ave 75078 max 75078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75078 Ave neighs/atom = 647.224 Neighbor list builds = 124 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130452 -214.97295 -214.97295 -35.365019 59.854598 31.602803 -197.55246 -214.97295 0 1130500 -214.97582 -214.97582 -1.988961 4.2411733 -9.4165062 -0.79155032 -214.97582 0 1130600 -214.97615 -214.97615 -1.6993828 -0.046264258 -2.5811905 -2.4706936 -214.97615 0 1130700 -214.97616 -214.97616 0.068993819 -0.48995594 0.062812403 0.63412499 -214.97616 0 1130800 -214.97616 -214.97616 0.27379868 0.29845141 0.12683614 0.39610849 -214.97616 0 1130900 -214.97616 -214.97616 0.025969422 -0.074824314 0.087462746 0.065269834 -214.97616 0 1131000 -214.97616 -214.97616 0.0010645477 -0.00075529056 0.0023259311 0.0016230026 -214.97616 0 1131100 -214.97616 -214.97616 0.00014000942 0.0002558617 -9.671248e-05 0.00026087904 -214.97616 0 1131200 -214.97616 -214.97616 1.5835439e-08 4.9964201e-07 -4.8346544e-07 3.132975e-08 -214.97616 0 1131300 -214.97616 -214.97616 7.1377432e-09 1.3319691e-08 6.9942933e-09 1.0992457e-09 -214.97616 0 1131327 -214.97616 -214.97616 -1.7760096e-08 -3.231434e-09 -2.3374303e-08 -2.6674551e-08 -214.97616 0 Loop time of 36.9658 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.972950995 -214.976156059 -214.976156059 Force two-norm initial, final = 0.663027 1.11591e-10 Force max component initial, final = 0.615345 8.31088e-11 Final line search alpha, max atom move = 1 8.31088e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.008 | 33.008 | 33.008 | 0.0 | 89.29 Neigh | 1.5884 | 1.5884 | 1.5884 | 0.0 | 4.30 Comm | 0.76998 | 0.76998 | 0.76998 | 0.0 | 2.08 Output | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.00 Modify | 0.022807 | 0.022807 | 0.022807 | 0.0 | 0.06 Other | | 1.576 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 128 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131327 -215.05361 -215.05361 -34.020166 46.987857 38.756987 -187.80534 -215.05361 0 1131400 -215.05649 -215.05649 4.0267772 -14.878729 21.879565 5.0794959 -215.05649 0 1131500 -215.0566 -215.0566 0.43725342 -1.0568409 0.12459475 2.2440065 -215.0566 0 1131600 -215.0566 -215.0566 -0.27740963 -0.20697691 -0.38392363 -0.24132835 -215.0566 0 1131700 -215.0566 -215.0566 0.0018358583 0.020478088 -0.012181208 -0.0027893051 -215.0566 0 1131800 -215.0566 -215.0566 -0.021477707 -0.04256016 0.022797993 -0.044670955 -215.0566 0 1131900 -215.0566 -215.0566 -0.023989979 -0.0097405912 -0.030599737 -0.03162961 -215.0566 0 1132000 -215.0566 -215.0566 -0.019587684 -0.028278233 -0.02199803 -0.0084867885 -215.0566 0 1132100 -215.0566 -215.0566 -0.00050453605 0.00076651088 -0.00035159349 -0.0019285255 -215.0566 0 1132200 -215.0566 -215.0566 2.122946e-06 2.1379972e-06 2.0429638e-06 2.187877e-06 -215.0566 0 1132300 -215.0566 -215.0566 -3.7670718e-08 -6.1939689e-08 -5.1316356e-08 2.4389049e-10 -215.0566 0 1132341 -215.0566 -215.0566 -1.7177108e-09 -4.6155042e-10 3.7579796e-10 -5.0673799e-09 -215.0566 0 Loop time of 42.0562 on 1 procs for 1014 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.053614771 -215.056601988 -215.056601988 Force two-norm initial, final = 0.627074 2.24203e-11 Force max component initial, final = 0.58483 1.57842e-11 Final line search alpha, max atom move = 1 1.57842e-11 Iterations, force evaluations = 1014 2027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.396 | 38.396 | 38.396 | 0.0 | 91.30 Neigh | 1.2074 | 1.2074 | 1.2074 | 0.0 | 2.87 Comm | 0.83661 | 0.83661 | 0.83661 | 0.0 | 1.99 Output | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.00 Modify | 0.0028369 | 0.0028369 | 0.0028369 | 0.0 | 0.01 Other | | 1.613 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132341 -215.12732 -215.12732 -30.698884 29.252784 47.280109 -168.62954 -215.12732 0 1132400 -215.12965 -215.12965 -1.5289854 -11.031403 -12.483436 18.927883 -215.12965 0 1132500 -215.12976 -215.12976 -1.3313906 -0.82886328 -6.285869 3.1205603 -215.12976 0 1132600 -215.12978 -215.12978 -1.4782123 -0.67520229 -2.6500382 -1.1093964 -215.12978 0 1132700 -215.12979 -215.12979 -0.18870804 -0.60352743 -0.20820039 0.2456037 -215.12979 0 1132800 -215.1298 -215.1298 0.064246829 -0.051391341 0.27728424 -0.03315241 -215.1298 0 1132900 -215.1298 -215.1298 0.01737333 -0.00016046398 0.044583108 0.0076973469 -215.1298 0 1133000 -215.1298 -215.1298 0.023460082 0.055132445 -0.0012009278 0.01644873 -215.1298 0 1133100 -215.1298 -215.1298 -0.0020523415 -0.0020091504 -0.0020701532 -0.002077721 -215.1298 0 1133200 -215.1298 -215.1298 1.2413231e-07 1.8066668e-07 6.0514843e-08 1.3121539e-07 -215.1298 0 1133256 -215.1298 -215.1298 7.8910172e-09 1.1602942e-07 3.0085491e-08 -1.2244186e-07 -215.1298 0 Loop time of 39.9515 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.127317835 -215.129798315 -215.129798315 Force two-norm initial, final = 0.564014 5.43903e-10 Force max component initial, final = 0.524986 3.81294e-10 Final line search alpha, max atom move = 1 3.81294e-10 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.991 | 34.991 | 34.991 | 0.0 | 87.58 Neigh | 2.8858 | 2.8858 | 2.8858 | 0.0 | 7.22 Comm | 0.60235 | 0.60235 | 0.60235 | 0.0 | 1.51 Output | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.00 Modify | 0.018861 | 0.018861 | 0.018861 | 0.0 | 0.05 Other | | 1.453 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 240 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133256 -215.18983 -215.18983 -26.078711 7.6234063 55.306653 -141.16619 -215.18983 0 1133300 -215.19144 -215.19144 2.3661469 -6.1486692 7.7403965 5.5067134 -215.19144 0 1133400 -215.19161 -215.19161 0.52363435 -0.8402007 2.2608507 0.15025306 -215.19161 0 1133500 -215.19161 -215.19161 -0.1060496 0.44532253 -0.49130636 -0.27216496 -215.19161 0 1133600 -215.19161 -215.19161 0.10994757 -0.57450627 0.38252589 0.5218231 -215.19161 0 1133700 -215.19161 -215.19161 0.001756109 0.007073065 0.0019839872 -0.0037887253 -215.19161 0 1133800 -215.19161 -215.19161 -0.00019900884 -0.00027189871 -0.00021941107 -0.00010571675 -215.19161 0 1133900 -215.19161 -215.19161 -0.00015877896 -0.00024472907 -7.0894383e-05 -0.00016071342 -215.19161 0 1134000 -215.19161 -215.19161 -7.6863148e-07 -2.3957185e-06 4.5644297e-07 -3.6661887e-07 -215.19161 0 1134100 -215.19161 -215.19161 6.9651614e-09 4.4662212e-08 -2.5722093e-08 1.9553648e-09 -215.19161 0 1134168 -215.19161 -215.19161 -1.8806509e-09 -4.5266406e-09 -2.2405314e-10 -8.9125912e-10 -215.19161 0 Loop time of 38.2066 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.189826577 -215.191614582 -215.191614582 Force two-norm initial, final = 0.481887 1.5725e-11 Force max component initial, final = 0.439392 1.40862e-11 Final line search alpha, max atom move = 1 1.40862e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.942 | 34.942 | 34.942 | 0.0 | 91.46 Neigh | 1.3421 | 1.3421 | 1.3421 | 0.0 | 3.51 Comm | 0.5629 | 0.5629 | 0.5629 | 0.0 | 1.47 Output | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.00 Modify | 0.0024912 | 0.0024912 | 0.0024912 | 0.0 | 0.01 Other | | 1.357 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 108 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134168 -215.2376 -215.2376 -19.441956 -16.084607 64.152593 -106.39385 -215.2376 0 1134200 -215.23851 -215.23851 -0.85823248 1.700449 -4.622677 0.34753056 -215.23851 0 1134300 -215.23866 -215.23866 0.099204545 -0.38769204 0.069566956 0.61573872 -215.23866 0 1134400 -215.23866 -215.23866 0.25084977 0.5650962 0.035567402 0.15188569 -215.23866 0 1134500 -215.23866 -215.23866 -0.021105697 0.24089607 -0.22784917 -0.076363989 -215.23866 0 1134600 -215.23866 -215.23866 -0.03536703 0.00053050922 -0.062143165 -0.044488434 -215.23866 0 1134700 -215.23866 -215.23866 -0.010731056 0.00095863843 0.012414521 -0.045566326 -215.23866 0 1134800 -215.23866 -215.23866 0.00014854584 -1.567384e-06 0.00016944663 0.00027775829 -215.23866 0 1134900 -215.23866 -215.23866 0.00012296948 7.548449e-05 0.00016779761 0.00012562636 -215.23866 0 1135000 -215.23866 -215.23866 9.602367e-09 1.3109387e-08 7.6568394e-09 8.0408742e-09 -215.23866 0 1135100 -215.23866 -215.23866 1.0844249e-08 3.5058109e-08 -1.1716224e-08 9.1908608e-09 -215.23866 0 1135200 -215.23866 -215.23866 5.1269157e-10 4.7804061e-10 8.6760566e-10 1.9242843e-10 -215.23866 0 1135215 -215.23866 -215.23866 1.5954463e-09 1.2361983e-09 1.7684012e-09 1.7817393e-09 -215.23866 0 Loop time of 43.1222 on 1 procs for 1047 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.23760275 -215.238660683 -215.238660683 Force two-norm initial, final = 0.3965 8.85909e-12 Force max component initial, final = 0.331103 5.54591e-12 Final line search alpha, max atom move = 1 5.54591e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.748 | 39.748 | 39.748 | 0.0 | 92.18 Neigh | 0.87836 | 0.87836 | 0.87836 | 0.0 | 2.04 Comm | 0.76477 | 0.76477 | 0.76477 | 0.0 | 1.77 Output | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.00 Modify | 0.0028667 | 0.0028667 | 0.0028667 | 0.0 | 0.01 Other | | 1.728 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135215 -215.26849 -215.26849 -12.369973 -40.212919 71.488383 -68.385382 -215.26849 0 1135300 -215.26895 -215.26895 -0.36726845 0.45484851 0.40577555 -1.9624294 -215.26895 0 1135400 -215.26896 -215.26896 0.05856138 -0.095066833 0.35679054 -0.086039569 -215.26896 0 1135500 -215.26896 -215.26896 -0.023900858 0.017169909 -0.0023546837 -0.0865178 -215.26896 0 1135600 -215.26896 -215.26896 0.00082237971 0.0011006182 0.0056057935 -0.0042392726 -215.26896 0 1135700 -215.26896 -215.26896 9.2767428e-05 -4.0080503e-05 -8.1386565e-05 0.00039976935 -215.26896 0 1135800 -215.26896 -215.26896 1.7232783e-07 -4.8282008e-07 -7.0061082e-07 1.7004144e-06 -215.26896 0 1135900 -215.26896 -215.26896 -4.2954549e-09 -5.0166407e-09 -3.8945237e-09 -3.9752004e-09 -215.26896 0 1136000 -215.26896 -215.26896 4.4561191e-09 5.3954513e-09 1.1012732e-08 -3.0398262e-09 -215.26896 0 Loop time of 32.5718 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.268485349 -215.268964713 -215.268964713 Force two-norm initial, final = 0.335596 3.95671e-11 Force max component initial, final = 0.222448 3.4255e-11 Final line search alpha, max atom move = 1 3.4255e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.768 | 29.768 | 29.768 | 0.0 | 91.39 Neigh | 0.94835 | 0.94835 | 0.94835 | 0.0 | 2.91 Comm | 0.38129 | 0.38129 | 0.38129 | 0.0 | 1.17 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.0021195 | 0.0021195 | 0.0021195 | 0.0 | 0.01 Other | | 1.472 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74954 ave 74954 max 74954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74954 Ave neighs/atom = 646.155 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136000 -215.28219 -215.28219 -4.8846329 -62.014126 76.577718 -29.217491 -215.28219 0 1136100 -215.28234 -215.28234 0.4529761 0.27355696 1.3075682 -0.22219685 -215.28234 0 1136200 -215.28235 -215.28235 -0.063573346 -0.64640819 0.33064409 0.12504406 -215.28235 0 1136300 -215.28235 -215.28235 -0.48404463 -0.55009093 -0.66481622 -0.23722675 -215.28235 0 1136400 -215.28235 -215.28235 0.019648138 -0.029442546 -0.27978972 0.36817668 -215.28235 0 1136500 -215.28235 -215.28235 -0.0051117363 -0.017214476 -0.021035222 0.022914489 -215.28235 0 1136600 -215.28235 -215.28235 -0.007730535 -0.023985092 -0.047568716 0.048362203 -215.28235 0 1136700 -215.28235 -215.28235 -0.0039591277 -0.0038960419 -0.032649861 0.02466852 -215.28235 0 1136800 -215.28235 -215.28235 -4.986346e-05 0.0011802448 -0.00040367398 -0.00092616122 -215.28235 0 1136900 -215.28235 -215.28235 -0.00068275553 -0.00070310575 -0.0007913447 -0.00055381613 -215.28235 0 1136924 -215.28235 -215.28235 5.6226254e-06 0.0001631751 -0.00029423392 0.00014792669 -215.28235 0 Loop time of 38.3934 on 1 procs for 924 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 = -215.282191347 -215.282348412 -215.282348412 Force two-norm initial, final = 0.320517 2.32949e-06 Force max component initial, final = 0.238265 9.15149e-07 Final line search alpha, max atom move = 1 9.15149e-07 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.812 | 35.812 | 35.812 | 0.0 | 93.28 Neigh | 0.34587 | 0.34587 | 0.34587 | 0.0 | 0.90 Comm | 0.74304 | 0.74304 | 0.74304 | 0.0 | 1.94 Output | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.00 Modify | 0.0024886 | 0.0024886 | 0.0024886 | 0.0 | 0.01 Other | | 1.49 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 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 : 1136924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136924 -215.28037 -215.28037 0.61413971 -80.09076 77.427806 4.505373 -215.28037 0 1137000 -215.28047 -215.28047 -0.083987857 -0.071746757 -0.12147596 -0.058740852 -215.28047 0 1137100 -215.28047 -215.28047 0.07311436 0.073186436 0.1382857 0.007870941 -215.28047 0 1137200 -215.28047 -215.28047 0.013247173 -0.014889166 0.005919315 0.04871137 -215.28047 0 1137300 -215.28047 -215.28047 -0.0085907008 -0.029220963 0.006878809 -0.0034299481 -215.28047 0 1137400 -215.28047 -215.28047 0.00046066355 -0.00035585217 2.2289018e-05 0.0017155538 -215.28047 0 1137500 -215.28047 -215.28047 -0.001144784 -0.0021791321 -0.0037653328 0.002510113 -215.28047 0 1137600 -215.28047 -215.28047 -0.0021210916 -0.002661372 -0.0012517833 -0.0024501195 -215.28047 0 1137700 -215.28047 -215.28047 3.3523909e-08 8.9912815e-07 2.7517186e-06 -3.550275e-06 -215.28047 0 1137747 -215.28047 -215.28047 2.857287e-08 2.8843364e-08 1.4093313e-08 4.2781933e-08 -215.28047 0 Loop time of 35.4057 on 1 procs for 823 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 = -215.28037068 -215.280466964 -215.280466964 Force two-norm initial, final = 0.346949 6.17505e-10 Force max component initial, final = 0.249188 1.39982e-10 Final line search alpha, max atom move = 1 1.39982e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.094 | 33.094 | 33.094 | 0.0 | 93.47 Neigh | 0.16305 | 0.16305 | 0.16305 | 0.0 | 0.46 Comm | 0.58421 | 0.58421 | 0.58421 | 0.0 | 1.65 Output | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.00 Modify | 0.043084 | 0.043084 | 0.043084 | 0.0 | 0.12 Other | | 1.521 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137747 -215.2662 -215.2662 5.7914895 -90.807485 75.829884 32.35207 -215.2662 0 1137800 -215.26639 -215.26639 -0.4064417 -0.96336482 -1.4853545 1.2293942 -215.26639 0 1137900 -215.26639 -215.26639 0.11102499 0.16006465 0.2781681 -0.10515778 -215.26639 0 1138000 -215.26639 -215.26639 0.0091817044 -0.026735814 9.1753738e-05 0.054189173 -215.26639 0 1138100 -215.26639 -215.26639 0.024851486 -0.14429474 0.16719852 0.051650674 -215.26639 0 1138200 -215.26639 -215.26639 -0.00033654044 0.00019556785 -0.00057571273 -0.00062947644 -215.26639 0 1138264 -215.26639 -215.26639 -6.7816813e-05 -0.0012686955 0.00095903554 0.00010620948 -215.26639 0 Loop time of 22.6108 on 1 procs for 517 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 = -215.266195444 -215.266391091 -215.266391091 Force two-norm initial, final = 0.382275 5.14853e-06 Force max component initial, final = 0.282533 3.94907e-06 Final line search alpha, max atom move = 1 3.94907e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.753 | 20.753 | 20.753 | 0.0 | 91.78 Neigh | 0.43872 | 0.43872 | 0.43872 | 0.0 | 1.94 Comm | 0.41982 | 0.41982 | 0.41982 | 0.0 | 1.86 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.001399 | 0.001399 | 0.001399 | 0.0 | 0.01 Other | | 0.9977 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74418 ave 74418 max 74418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74418 Ave neighs/atom = 641.534 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138264 -215.24369 -215.24369 9.010589 -95.183658 71.140039 51.075385 -215.24369 0 1138300 -215.24399 -215.24399 1.0029746 0.7735338 2.7959297 -0.56053975 -215.24399 0 1138400 -215.24401 -215.24401 -2.3169501 -3.612452 -4.4304642 1.092066 -215.24401 0 1138500 -215.24402 -215.24402 0.139672 0.084200487 0.20463903 0.13017647 -215.24402 0 1138600 -215.24402 -215.24402 -0.015699579 0.002369441 -0.0061993797 -0.043268797 -215.24402 0 1138700 -215.24402 -215.24402 -0.0036361299 -0.0032998494 -0.0028780227 -0.0047305177 -215.24402 0 1138800 -215.24402 -215.24402 0.00054689249 0.00011997601 0.00095784802 0.00056285346 -215.24402 0 1138900 -215.24402 -215.24402 -2.6559404e-06 -3.9406354e-06 -7.3140432e-06 3.2868573e-06 -215.24402 0 1139000 -215.24402 -215.24402 -3.3284493e-08 6.3649998e-08 -5.7954735e-07 4.1604387e-07 -215.24402 0 1139100 -215.24402 -215.24402 -1.1918981e-08 -6.2978026e-08 2.5423453e-08 1.7976279e-09 -215.24402 0 1139200 -215.24402 -215.24402 -1.4799509e-09 4.0972676e-10 -3.1247781e-09 -1.7248014e-09 -215.24402 0 1139249 -215.24402 -215.24402 -2.8888909e-10 -4.8174964e-10 -3.2677704e-10 -5.814059e-11 -215.24402 0 Loop time of 43.0109 on 1 procs for 985 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 = -215.24368664 -215.244017055 -215.244017055 Force two-norm initial, final = 0.403988 2.41809e-12 Force max component initial, final = 0.296159 1.49963e-12 Final line search alpha, max atom move = 1 1.49963e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.664 | 39.664 | 39.664 | 0.0 | 92.22 Neigh | 0.85899 | 0.85899 | 0.85899 | 0.0 | 2.00 Comm | 0.8735 | 0.8735 | 0.8735 | 0.0 | 2.03 Output | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.00 Modify | 0.0036194 | 0.0036194 | 0.0036194 | 0.0 | 0.01 Other | | 1.61 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74202 ave 74202 max 74202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74202 Ave neighs/atom = 639.672 Neighbor list builds = 63 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139249 -215.21702 -215.21702 11.415072 -92.34496 64.517908 62.072268 -215.21702 0 1139300 -215.21742 -215.21742 -0.3887967 0.038409309 -0.77597901 -0.4288204 -215.21742 0 1139400 -215.21743 -215.21743 -0.33457013 -0.37501687 -0.14578678 -0.48290675 -215.21743 0 1139500 -215.21743 -215.21743 -0.048974608 -0.11411457 0.02836114 -0.061170395 -215.21743 0 1139600 -215.21743 -215.21743 -0.0044434586 0.0015160925 -0.010594851 -0.0042516172 -215.21743 0 1139700 -215.21743 -215.21743 -3.1126944e-05 -2.9570427e-05 -3.0247588e-05 -3.3562817e-05 -215.21743 0 1139800 -215.21743 -215.21743 -6.5084181e-08 -3.287284e-08 -1.2344665e-07 -3.8933057e-08 -215.21743 0 1139900 -215.21743 -215.21743 2.548291e-08 1.8990162e-08 4.3786138e-08 1.3672429e-08 -215.21743 0 1139907 -215.21743 -215.21743 -2.4970396e-08 -4.1816856e-08 -1.2462662e-08 -2.0631671e-08 -215.21743 0 Loop time of 28.7024 on 1 procs for 658 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 = -215.217018853 -215.217432568 -215.217432568 Force two-norm initial, final = 0.402402 1.5165e-10 Force max component initial, final = 0.287342 1.30177e-10 Final line search alpha, max atom move = 1 1.30177e-10 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.778 | 26.778 | 26.778 | 0.0 | 93.29 Neigh | 0.45037 | 0.45037 | 0.45037 | 0.0 | 1.57 Comm | 0.50605 | 0.50605 | 0.50605 | 0.0 | 1.76 Output | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.00 Modify | 0.0018651 | 0.0018651 | 0.0018651 | 0.0 | 0.01 Other | | 0.966 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74206 ave 74206 max 74206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74206 Ave neighs/atom = 639.707 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 : 1139907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139907 -215.18998 -215.18998 11.500329 -83.402726 55.190581 62.713132 -215.18998 0 1140000 -215.19037 -215.19037 0.48925922 0.52666573 0.43474586 0.50636608 -215.19037 0 1140100 -215.19038 -215.19038 -0.040798021 -0.018892299 -0.072954142 -0.030547621 -215.19038 0 1140200 -215.19038 -215.19038 0.024564308 0.0057877092 0.020626833 0.047278384 -215.19038 0 1140300 -215.19038 -215.19038 -0.0017112345 -0.0067426743 -0.0023527558 0.0039617267 -215.19038 0 1140400 -215.19038 -215.19038 -0.012456509 -0.0014545195 -0.0088132094 -0.0271018 -215.19038 0 1140424 -215.19038 -215.19038 -0.0015349152 -0.0059621023 0.014407022 -0.013049666 -215.19038 0 Loop time of 22.9559 on 1 procs for 517 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 = -215.189979457 -215.190380232 -215.190380232 Force two-norm initial, final = 0.369796 6.49074e-05 Force max component initial, final = 0.259535 4.48251e-05 Final line search alpha, max atom move = 1 4.48251e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.643 | 20.643 | 20.643 | 0.0 | 89.92 Neigh | 0.84647 | 0.84647 | 0.84647 | 0.0 | 3.69 Comm | 0.46604 | 0.46604 | 0.46604 | 0.0 | 2.03 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0014646 | 0.0014646 | 0.0014646 | 0.0 | 0.01 Other | | 0.9987 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74022 ave 74022 max 74022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74022 Ave neighs/atom = 638.121 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140424 -215.16577 -215.16577 10.838024 -69.067827 44.519091 57.062809 -215.16577 0 1140500 -215.16607 -215.16607 -0.68957528 -1.5061099 -0.019629973 -0.54298601 -215.16607 0 1140600 -215.16608 -215.16608 -0.34682416 -0.42629515 0.054881231 -0.66905855 -215.16608 0 1140700 -215.16608 -215.16608 -0.54570459 -0.58644805 -0.50593698 -0.54472874 -215.16608 0 1140800 -215.16608 -215.16608 0.031751739 -0.066660199 0.14372565 0.018189764 -215.16608 0 1140900 -215.16608 -215.16608 0.04030007 0.055775953 0.016253925 0.048870333 -215.16608 0 1141000 -215.16608 -215.16608 0.0023209352 0.033470348 0.0057312632 -0.032238806 -215.16608 0 1141054 -215.16608 -215.16608 0.00051532756 -0.0010366958 0.0049349866 -0.0023523081 -215.16608 0 Loop time of 27.5742 on 1 procs for 630 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 = -215.165767919 -215.16608227 -215.16608227 Force two-norm initial, final = 0.313678 2.39993e-05 Force max component initial, final = 0.214943 1.53562e-05 Final line search alpha, max atom move = 1 1.53562e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.686 | 25.686 | 25.686 | 0.0 | 93.15 Neigh | 0.3834 | 0.3834 | 0.3834 | 0.0 | 1.39 Comm | 0.4118 | 0.4118 | 0.4118 | 0.0 | 1.49 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.00 Modify | 0.0017335 | 0.0017335 | 0.0017335 | 0.0 | 0.01 Other | | 1.09 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 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 : 1141054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141054 -215.14685 -215.14685 8.3876892 -51.56386 32.384766 44.342161 -215.14685 0 1141100 -215.14703 -215.14703 -0.31120746 1.0062019 -1.5781781 -0.36164616 -215.14703 0 1141200 -215.14704 -215.14704 -0.082225112 0.043045093 -0.23980502 -0.04991541 -215.14704 0 1141300 -215.14704 -215.14704 -0.024688316 -0.056519423 -0.062427884 0.044882359 -215.14704 0 1141400 -215.14704 -215.14704 -0.0034968043 -0.0063277461 -0.00093270935 -0.0032299575 -215.14704 0 1141500 -215.14704 -215.14704 -0.0010489508 -0.00035867419 -0.00062997206 -0.0021582061 -215.14704 0 1141600 -215.14704 -215.14704 -4.0180573e-05 -4.8199908e-05 -3.8163696e-05 -3.4178113e-05 -215.14704 0 1141666 -215.14704 -215.14704 -7.6115786e-07 1.1472465e-06 2.5512847e-06 -5.9820048e-06 -215.14704 0 Loop time of 25.7631 on 1 procs for 612 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 = -215.146845051 -215.147035326 -215.147035326 Force two-norm initial, final = 0.236345 2.96218e-08 Force max component initial, final = 0.16048 1.86163e-08 Final line search alpha, max atom move = 1 1.86163e-08 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.898 | 23.898 | 23.898 | 0.0 | 92.76 Neigh | 0.35657 | 0.35657 | 0.35657 | 0.0 | 1.38 Comm | 0.34299 | 0.34299 | 0.34299 | 0.0 | 1.33 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.00 Modify | 0.001735 | 0.001735 | 0.001735 | 0.0 | 0.01 Other | | 1.163 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 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 : 1141666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141666 -215.13489 -215.13489 5.083794 -32.262196 19.544957 27.96862 -215.13489 0 1141700 -215.13496 -215.13496 0.14488909 -0.79095568 0.5609387 0.66468426 -215.13496 0 1141800 -215.13497 -215.13497 0.41094851 0.39815295 0.56900118 0.2656914 -215.13497 0 1141900 -215.13497 -215.13497 0.069598874 0.14168921 0.056898071 0.010209338 -215.13497 0 1142000 -215.13497 -215.13497 0.041767831 -0.0079085003 -0.066612842 0.19982484 -215.13497 0 1142100 -215.13497 -215.13497 -0.00025001744 -0.0010999998 0.00090206766 -0.00055212021 -215.13497 0 1142200 -215.13497 -215.13497 -3.961147e-06 -4.1917486e-06 -4.0100223e-06 -3.68167e-06 -215.13497 0 1142300 -215.13497 -215.13497 -1.3749595e-09 2.7544391e-07 -3.5531694e-07 7.5748149e-08 -215.13497 0 1142383 -215.13497 -215.13497 -5.3902764e-09 -6.5249275e-10 -8.7044821e-09 -6.8138544e-09 -215.13497 0 Loop time of 29.2723 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.134892357 -215.134969154 -215.134969154 Force two-norm initial, final = 0.14741 3.5471e-11 Force max component initial, final = 0.100414 2.70909e-11 Final line search alpha, max atom move = 1 2.70909e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.167 | 27.167 | 27.167 | 0.0 | 92.81 Neigh | 0.30616 | 0.30616 | 0.30616 | 0.0 | 1.05 Comm | 0.48267 | 0.48267 | 0.48267 | 0.0 | 1.65 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.018248 | 0.018248 | 0.018248 | 0.0 | 0.06 Other | | 1.298 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74158 ave 74158 max 74158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74158 Ave neighs/atom = 639.293 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142383 -215.13091 -215.13091 1.9872326 -10.323191 6.4581808 9.8267079 -215.13091 0 1142400 -215.13091 -215.13091 0.79973653 2.294114 -1.0786255 1.1837211 -215.13091 0 1142500 -215.13092 -215.13092 0.07272976 -0.093491139 -0.024114608 0.33579503 -215.13092 0 1142600 -215.13092 -215.13092 0.086071445 -0.18870831 0.31989024 0.1270324 -215.13092 0 1142700 -215.13092 -215.13092 0.0048526233 -0.0071102447 0.021621775 4.6339774e-05 -215.13092 0 1142800 -215.13092 -215.13092 -0.0033980512 -0.003683106 -0.0022580035 -0.0042530441 -215.13092 0 1142894 -215.13092 -215.13092 6.7295486e-08 1.7490128e-07 -7.5854086e-09 3.4570592e-08 -215.13092 0 Loop time of 20.6686 on 1 procs for 511 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.130905344 -215.130916682 -215.130916682 Force two-norm initial, final = 0.0492555 5.79113e-09 Force max component initial, final = 0.0321313 1.37002e-09 Final line search alpha, max atom move = 0.5 6.85012e-10 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.327 | 19.327 | 19.327 | 0.0 | 93.51 Neigh | 0.09741 | 0.09741 | 0.09741 | 0.0 | 0.47 Comm | 0.44928 | 0.44928 | 0.44928 | 0.0 | 2.17 Output | 0.037211 | 0.037211 | 0.037211 | 0.0 | 0.18 Modify | 0.0014012 | 0.0014012 | 0.0014012 | 0.0 | 0.01 Other | | 0.7559 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 1142894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142894 -215.13519 -215.13519 -2.3512415 10.524949 -7.0063202 -10.572354 -215.13519 0 1142900 -215.13519 -215.13519 -0.4055655 0.86236107 -0.56400611 -1.5150515 -215.13519 0 1143000 -215.1352 -215.1352 -0.043010839 -0.1109436 -0.30911796 0.29102904 -215.1352 0 1143100 -215.1352 -215.1352 -0.11240378 -0.13463571 -0.18817506 -0.014400571 -215.1352 0 1143200 -215.1352 -215.1352 -0.09717401 -0.11646862 -0.17124767 -0.0038057448 -215.1352 0 1143300 -215.1352 -215.1352 -0.030021097 -0.02913194 -0.034698127 -0.026233224 -215.1352 0 1143400 -215.1352 -215.1352 -0.0022522413 0.015327857 -0.013410066 -0.0086745147 -215.1352 0 1143500 -215.1352 -215.1352 -0.00057095339 -0.00096496128 -3.0442817e-05 -0.00071745606 -215.1352 0 1143600 -215.1352 -215.1352 0.00033740695 0.00026320049 0.00022106219 0.00052795817 -215.1352 0 1143664 -215.1352 -215.1352 9.3390366e-07 2.7207902e-06 2.6909303e-06 -2.6100095e-06 -215.1352 0 Loop time of 31.1958 on 1 procs for 770 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.135185028 -215.135196993 -215.135196993 Force two-norm initial, final = 0.0518508 4.25221e-08 Force max component initial, final = 0.0329073 8.4682e-09 Final line search alpha, max atom move = 0.5 4.2341e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.349 | 29.349 | 29.349 | 0.0 | 94.08 Neigh | 0.10176 | 0.10176 | 0.10176 | 0.0 | 0.33 Comm | 0.44476 | 0.44476 | 0.44476 | 0.0 | 1.43 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.00 Modify | 0.022438 | 0.022438 | 0.022438 | 0.0 | 0.07 Other | | 1.277 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74162 ave 74162 max 74162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74162 Ave neighs/atom = 639.328 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 : 1143664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143664 -215.14739 -215.14739 -5.4368756 31.906335 -19.855283 -28.361679 -215.14739 0 1143700 -215.14747 -215.14747 0.33357725 0.2763695 1.1506966 -0.4263344 -215.14747 0 1143800 -215.14747 -215.14747 0.048985321 0.00046242388 -0.071926807 0.21842035 -215.14747 0 1143900 -215.14747 -215.14747 -0.02375278 -0.010774234 -0.065788793 0.005304687 -215.14747 0 1144000 -215.14747 -215.14747 -0.040356818 -0.026397566 -0.034653727 -0.060019162 -215.14747 0 1144100 -215.14747 -215.14747 -3.2387849e-06 -4.0991053e-06 2.9991661e-06 -8.6164156e-06 -215.14747 0 1144200 -215.14747 -215.14747 -6.8014341e-07 -7.1333889e-07 -6.6154696e-07 -6.6554438e-07 -215.14747 0 1144206 -215.14747 -215.14747 -2.1698783e-08 3.8987648e-08 -8.3148415e-08 -2.0935583e-08 -215.14747 0 Loop time of 22.1671 on 1 procs for 542 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.147393352 -215.147471008 -215.147471008 Force two-norm initial, final = 0.14779 2.76408e-09 Force max component initial, final = 0.0993094 8.89091e-10 Final line search alpha, max atom move = 1 8.89091e-10 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.55 | 20.55 | 20.55 | 0.0 | 92.71 Neigh | 0.30166 | 0.30166 | 0.30166 | 0.0 | 1.36 Comm | 0.25396 | 0.25396 | 0.25396 | 0.0 | 1.15 Output | 0.020754 | 0.020754 | 0.020754 | 0.0 | 0.09 Modify | 0.0015638 | 0.0015638 | 0.0015638 | 0.0 | 0.01 Other | | 1.039 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 1144206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144206 -215.16648 -215.16648 -8.7130899 50.958367 -32.386887 -44.71075 -215.16648 0 1144300 -215.16667 -215.16667 -1.1138204 -1.6593784 -0.48386367 -1.1982193 -215.16667 0 1144400 -215.16667 -215.16667 -0.009058049 -0.36095391 -0.061031391 0.39481116 -215.16667 0 1144500 -215.16667 -215.16667 0.26352653 0.27022271 -0.12638458 0.64674147 -215.16667 0 1144600 -215.16667 -215.16667 0.025398267 -0.48398834 0.58309604 -0.022912898 -215.16667 0 1144700 -215.16667 -215.16667 -0.00027861878 0.00014120564 -0.00050491427 -0.00047214771 -215.16667 0 1144704 -215.16667 -215.16667 0.0013642731 0.0020462698 0.00091377826 0.0011327713 -215.16667 0 Loop time of 20.3875 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 = -215.166481889 -215.166671795 -215.166671795 Force two-norm initial, final = 0.235712 1.00024e-05 Force max component initial, final = 0.158604 6.36723e-06 Final line search alpha, max atom move = 1 6.36723e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.05 | 19.05 | 19.05 | 0.0 | 93.44 Neigh | 0.29225 | 0.29225 | 0.29225 | 0.0 | 1.43 Comm | 0.40878 | 0.40878 | 0.40878 | 0.0 | 2.01 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.00 Modify | 0.0013659 | 0.0013659 | 0.0013659 | 0.0 | 0.01 Other | | 0.6346 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 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 : 1144704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144704 -215.19074 -215.19074 -10.364574 68.063532 -44.164635 -54.992619 -215.19074 0 1144800 -215.19104 -215.19104 1.053389 0.90195015 1.8095278 0.44868915 -215.19104 0 1144900 -215.19104 -215.19104 -0.26295662 -0.44408856 0.16204858 -0.50682988 -215.19104 0 1145000 -215.19104 -215.19104 -0.12317635 0.0099970185 0.0021398495 -0.38166592 -215.19104 0 1145100 -215.19104 -215.19104 -0.041680052 -0.022092912 -0.065743131 -0.037204113 -215.19104 0 1145200 -215.19104 -215.19104 -0.0071872525 0.011442437 -0.023177074 -0.0098271202 -215.19104 0 1145300 -215.19104 -215.19104 -0.0082867601 -0.0021419993 -0.014141372 -0.0085769094 -215.19104 0 1145335 -215.19104 -215.19104 0.0055185067 -0.0045160002 0.010778535 0.010292985 -215.19104 0 Loop time of 25.8407 on 1 procs for 631 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.190736712 -215.191043757 -215.191043757 Force two-norm initial, final = 0.307335 4.90426e-05 Force max component initial, final = 0.21183 3.35494e-05 Final line search alpha, max atom move = 1 3.35494e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.818 | 23.818 | 23.818 | 0.0 | 92.17 Neigh | 0.41029 | 0.41029 | 0.41029 | 0.0 | 1.59 Comm | 0.51016 | 0.51016 | 0.51016 | 0.0 | 1.97 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.0016658 | 0.0016658 | 0.0016658 | 0.0 | 0.01 Other | | 1.101 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74110 ave 74110 max 74110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74110 Ave neighs/atom = 638.879 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 : 1145335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145335 -215.21768 -215.21768 -11.426877 81.337216 -54.537127 -61.080721 -215.21768 0 1145400 -215.21806 -215.21806 -0.66146159 -2.5616001 -0.42983025 1.0070456 -215.21806 0 1145500 -215.21807 -215.21807 0.20306255 -0.43811677 1.036628 0.010676455 -215.21807 0 1145600 -215.21807 -215.21807 0.45205854 0.83785167 0.70156781 -0.18324386 -215.21807 0 1145700 -215.21807 -215.21807 0.0066934799 -0.0030570966 0.026313621 -0.0031760841 -215.21807 0 1145800 -215.21807 -215.21807 -0.072323728 -0.065197976 -0.081226925 -0.070546283 -215.21807 0 1145900 -215.21807 -215.21807 -0.013208933 -0.012656165 -0.013177578 -0.013793055 -215.21807 0 1146000 -215.21807 -215.21807 -0.0039017442 -0.0011617362 -0.00091522401 -0.0096282725 -215.21807 0 1146100 -215.21807 -215.21807 -6.1201119e-06 -6.6247471e-06 2.4922433e-06 -1.4227832e-05 -215.21807 0 1146200 -215.21807 -215.21807 -1.5245977e-08 -2.2855635e-08 -1.6934211e-08 -5.9480843e-09 -215.21807 0 1146300 -215.21807 -215.21807 -3.0540676e-09 -4.8974304e-09 -4.6748556e-09 4.1008341e-10 -215.21807 0 1146308 -215.21807 -215.21807 -3.9011379e-09 -6.2291142e-09 -1.3508883e-09 -4.1234113e-09 -215.21807 0 Loop time of 40.1231 on 1 procs for 973 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.217680638 -215.218072219 -215.218072219 Force two-norm initial, final = 0.361552 3.82022e-11 Force max component initial, final = 0.253125 1.93773e-11 Final line search alpha, max atom move = 1 1.93773e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.242 | 37.242 | 37.242 | 0.0 | 92.82 Neigh | 0.66179 | 0.66179 | 0.66179 | 0.0 | 1.65 Comm | 0.7198 | 0.7198 | 0.7198 | 0.0 | 1.79 Output | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.00 Modify | 0.0027092 | 0.0027092 | 0.0027092 | 0.0 | 0.01 Other | | 1.497 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74166 ave 74166 max 74166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74166 Ave neighs/atom = 639.362 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146308 -215.24414 -215.24414 -10.987342 90.010243 -63.554656 -59.417612 -215.24414 0 1146400 -215.24454 -215.24454 0.18477274 0.19357908 -0.11920918 0.47994832 -215.24454 0 1146500 -215.24454 -215.24454 -0.43043547 -1.2031599 -0.43660527 0.3484588 -215.24454 0 1146600 -215.24454 -215.24454 -0.1331396 -0.13487915 -0.25601445 -0.0085252077 -215.24454 0 1146700 -215.24454 -215.24454 -0.0087091709 0.028640842 -0.0079144239 -0.04685393 -215.24454 0 1146800 -215.24454 -215.24454 -0.0090350578 -0.035252071 0.022119411 -0.013972513 -215.24454 0 1146900 -215.24454 -215.24454 0.00081235767 -0.0024753401 0.0035822775 0.0013301356 -215.24454 0 1146993 -215.24454 -215.24454 0.00020359485 -0.0002572599 0.0006896938 0.00017835066 -215.24454 0 Loop time of 28.2927 on 1 procs for 685 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.244141862 -215.244541159 -215.244541159 Force two-norm initial, final = 0.391654 2.93219e-06 Force max component initial, final = 0.280095 2.14665e-06 Final line search alpha, max atom move = 1 2.14665e-06 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.136 | 26.136 | 26.136 | 0.0 | 92.38 Neigh | 0.55271 | 0.55271 | 0.55271 | 0.0 | 1.95 Comm | 0.5061 | 0.5061 | 0.5061 | 0.0 | 1.79 Output | 0.020776 | 0.020776 | 0.020776 | 0.0 | 0.07 Modify | 0.0018871 | 0.0018871 | 0.0018871 | 0.0 | 0.01 Other | | 1.076 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146993 -215.26636 -215.26636 -9.170209 92.987629 -70.822247 -49.676009 -215.26636 0 1147000 -215.2666 -215.2666 1.8929769 3.2264343 0.78651063 1.6659858 -215.2666 0 1147100 -215.26667 -215.26667 -1.9947486 -1.7871608 -2.5336056 -1.6634794 -215.26667 0 1147200 -215.26668 -215.26668 0.361194 0.056669666 1.088299 -0.061386708 -215.26668 0 1147300 -215.26668 -215.26668 0.13993698 0.78105242 0.16782739 -0.52906887 -215.26668 0 1147400 -215.26668 -215.26668 -0.017633178 -0.09448075 -0.033143363 0.074724581 -215.26668 0 1147500 -215.26668 -215.26668 0.042995115 0.034780611 0.061264803 0.032939931 -215.26668 0 1147600 -215.26668 -215.26668 -0.052118218 -0.077655736 -0.076367839 -0.0023310781 -215.26668 0 1147700 -215.26668 -215.26668 0.0091981449 -0.0067557722 0.0098661627 0.024484044 -215.26668 0 1147800 -215.26668 -215.26668 4.0330185e-05 2.9074631e-05 3.3300646e-05 5.8615278e-05 -215.26668 0 1147900 -215.26668 -215.26668 7.1907902e-09 8.0820808e-08 -4.4053788e-08 -1.5194649e-08 -215.26668 0 1147918 -215.26668 -215.26668 4.2140594e-08 4.8197513e-08 5.00178e-08 2.8206468e-08 -215.26668 0 Loop time of 37.9349 on 1 procs for 925 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.266361426 -215.26668198 -215.26668198 Force two-norm initial, final = 0.39665 2.44034e-10 Force max component initial, final = 0.28934 1.55676e-10 Final line search alpha, max atom move = 1 1.55676e-10 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.279 | 35.279 | 35.279 | 0.0 | 93.00 Neigh | 0.5645 | 0.5645 | 0.5645 | 0.0 | 1.49 Comm | 0.76918 | 0.76918 | 0.76918 | 0.0 | 2.03 Output | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.00 Modify | 0.022929 | 0.022929 | 0.022929 | 0.0 | 0.06 Other | | 1.299 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74350 ave 74350 max 74350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74350 Ave neighs/atom = 640.948 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147918 -215.28023 -215.28023 -5.8831924 89.14278 -75.670115 -31.122242 -215.28023 0 1148000 -215.28041 -215.28041 0.14796286 -0.63978445 0.7070115 0.37666153 -215.28041 0 1148100 -215.28041 -215.28041 0.46587787 0.26910859 0.2973678 0.83115723 -215.28041 0 1148200 -215.28042 -215.28042 0.079336651 -0.047600519 0.26281798 0.022792488 -215.28042 0 1148300 -215.28042 -215.28042 -0.00034324781 0.054606246 -0.15317581 0.097539817 -215.28042 0 1148400 -215.28042 -215.28042 -0.019186621 -0.075729938 0.0007072888 0.017462786 -215.28042 0 1148500 -215.28042 -215.28042 0.0098301124 0.008262429 0.018352647 0.0028752612 -215.28042 0 1148600 -215.28042 -215.28042 0.00076272401 0.0033797919 -8.5572715e-05 -0.0010060471 -215.28042 0 1148700 -215.28042 -215.28042 9.075964e-06 0.00071947818 -0.00065134907 -4.0901215e-05 -215.28042 0 1148800 -215.28042 -215.28042 -6.1011766e-10 -1.0777743e-08 -1.8322649e-09 1.0779654e-08 -215.28042 0 1148900 -215.28042 -215.28042 6.2991235e-10 6.4017569e-10 -6.6129316e-09 7.862493e-09 -215.28042 0 1149000 -215.28042 -215.28042 -5.618376e-09 3.6469457e-09 -7.3060668e-09 -1.3196007e-08 -215.28042 0 1149002 -215.28042 -215.28042 6.2533906e-10 5.1689129e-10 1.2360653e-09 1.2306062e-10 -215.28042 0 Loop time of 43.9415 on 1 procs for 1084 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.280227355 -215.280416274 -215.280416274 Force two-norm initial, final = 0.377103 6.60646e-12 Force max component initial, final = 0.277361 3.84711e-12 Final line search alpha, max atom move = 1 3.84711e-12 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.241 | 41.241 | 41.241 | 0.0 | 93.85 Neigh | 0.19836 | 0.19836 | 0.19836 | 0.0 | 0.45 Comm | 0.85096 | 0.85096 | 0.85096 | 0.0 | 1.94 Output | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.00 Modify | 0.019226 | 0.019226 | 0.019226 | 0.0 | 0.04 Other | | 1.631 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 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 : 1149002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149002 -215.28179 -215.28179 -0.36375904 79.614668 -77.496033 -3.2099119 -215.28179 0 1149100 -215.28188 -215.28188 -0.097308293 0.084916083 -0.14804318 -0.22879778 -215.28188 0 1149200 -215.28188 -215.28188 -0.015913483 -0.022090472 -0.11724147 0.091591492 -215.28188 0 1149300 -215.28188 -215.28188 -0.018875457 -0.028507942 -0.035272427 0.0071539984 -215.28188 0 1149400 -215.28188 -215.28188 9.1768291e-06 0.0001737194 0.00015186542 -0.00029805433 -215.28188 0 1149446 -215.28188 -215.28188 -4.4858868e-05 -7.0886876e-05 -8.4350764e-06 -5.5254653e-05 -215.28188 0 Loop time of 17.9889 on 1 procs for 444 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.281786502 -215.281881927 -215.281881927 Force two-norm initial, final = 0.345886 2.81331e-07 Force max component initial, final = 0.247706 2.20471e-07 Final line search alpha, max atom move = 1 2.20471e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.882 | 16.882 | 16.882 | 0.0 | 93.84 Neigh | 0.069257 | 0.069257 | 0.069257 | 0.0 | 0.39 Comm | 0.24991 | 0.24991 | 0.24991 | 0.0 | 1.39 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0012395 | 0.0012395 | 0.0012395 | 0.0 | 0.01 Other | | 0.7866 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 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 : 1149446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149446 -215.26785 -215.26785 5.7037762 62.596884 -76.741303 31.255747 -215.26785 0 1149500 -215.26801 -215.26801 -0.25414772 -0.043371298 0.91766593 -1.6367378 -215.26801 0 1149600 -215.26802 -215.26802 -0.036021391 -0.008666363 -0.0069725623 -0.092425247 -215.26802 0 1149700 -215.26802 -215.26802 -0.0095447412 -0.0047696482 -0.048522661 0.024658086 -215.26802 0 1149800 -215.26802 -215.26802 -0.001476836 -0.0015173404 -0.0014129161 -0.0015002517 -215.26802 0 1149900 -215.26802 -215.26802 -3.7711754e-06 -1.4235837e-06 -5.9833662e-06 -3.9065764e-06 -215.26802 0 1150000 -215.26802 -215.26802 -5.4948649e-07 -1.6057338e-06 -3.6252286e-07 3.1979722e-07 -215.26802 0 1150100 -215.26802 -215.26802 -3.8067589e-09 -3.6873152e-09 -4.1321687e-09 -3.6007928e-09 -215.26802 0 1150200 -215.26802 -215.26802 8.0320896e-10 1.1233346e-09 3.2236122e-10 9.6393102e-10 -215.26802 0 1150249 -215.26802 -215.26802 1.5123967e-10 -2.8798451e-10 -7.4007592e-10 1.4817794e-09 -215.26802 0 Loop time of 32.7977 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.267854583 -215.268020176 -215.268020176 Force two-norm initial, final = 0.32391 5.33423e-12 Force max component initial, final = 0.238765 4.61e-12 Final line search alpha, max atom move = 1 4.61e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.46 | 30.46 | 30.46 | 0.0 | 92.87 Neigh | 0.37397 | 0.37397 | 0.37397 | 0.0 | 1.14 Comm | 0.45978 | 0.45978 | 0.45978 | 0.0 | 1.40 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.00 Modify | 0.0022111 | 0.0022111 | 0.0022111 | 0.0 | 0.01 Other | | 1.501 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 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 : 1150249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150249 -215.23673 -215.23673 13.309014 41.339717 -72.621431 71.208756 -215.23673 0 1150300 -215.23721 -215.23721 0.66355024 -4.3662538 6.4126147 -0.055710149 -215.23721 0 1150400 -215.23723 -215.23723 0.054415004 0.081235195 0.21466836 -0.13265854 -215.23723 0 1150500 -215.23723 -215.23723 0.22999804 0.40967957 0.093466564 0.18684799 -215.23723 0 1150600 -215.23724 -215.23724 -0.099637248 -0.18558088 -0.028583876 -0.084746992 -215.23724 0 1150700 -215.23724 -215.23724 0.0023315109 0.023912849 -0.0036082537 -0.013310063 -215.23724 0 1150800 -215.23724 -215.23724 -0.036031168 -0.033550058 -0.057865239 -0.016678207 -215.23724 0 1150900 -215.23724 -215.23724 0.000995499 0.0002602107 0.0015303938 0.0011958925 -215.23724 0 1151000 -215.23724 -215.23724 -2.6312341e-06 -5.3571206e-05 1.9768437e-05 2.5909066e-05 -215.23724 0 1151010 -215.23724 -215.23724 8.888279e-07 7.0313769e-06 -8.6096616e-06 4.2447684e-06 -215.23724 0 Loop time of 31.4418 on 1 procs for 761 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.236732014 -215.237235406 -215.237235406 Force two-norm initial, final = 0.34513 5.16308e-07 Force max component initial, final = 0.225955 1.04286e-07 Final line search alpha, max atom move = 0.5 5.21428e-08 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.169 | 29.169 | 29.169 | 0.0 | 92.77 Neigh | 0.54794 | 0.54794 | 0.54794 | 0.0 | 1.74 Comm | 0.40888 | 0.40888 | 0.40888 | 0.0 | 1.30 Output | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.00 Modify | 0.038824 | 0.038824 | 0.038824 | 0.0 | 0.12 Other | | 1.277 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151010 -215.18863 -215.18863 20.656746 16.602304 -66.268672 111.63661 -215.18863 0 1151100 -215.18973 -215.18973 0.45187255 -1.7886023 1.7206033 1.4236166 -215.18973 0 1151200 -215.18974 -215.18974 0.39057705 0.60681724 0.030231845 0.53468206 -215.18974 0 1151300 -215.18974 -215.18974 0.11941841 0.4967367 0.17180284 -0.3102843 -215.18974 0 1151400 -215.18974 -215.18974 -0.03511902 -0.031740515 -0.044403588 -0.029212956 -215.18974 0 1151500 -215.18974 -215.18974 -0.012485745 -0.0298371 -0.003879743 -0.0037403917 -215.18974 0 1151600 -215.18974 -215.18974 -0.0020700718 -0.0048425239 -0.00092889556 -0.00043879584 -215.18974 0 1151700 -215.18974 -215.18974 -0.00020155805 -0.00033149474 0.00013876049 -0.00041193991 -215.18974 0 1151800 -215.18974 -215.18974 -6.6409128e-07 -6.993885e-07 -6.7412497e-07 -6.1876036e-07 -215.18974 0 1151844 -215.18974 -215.18974 1.8270818e-08 2.6539918e-07 3.2587923e-08 -2.4317465e-07 -215.18974 0 Loop time of 34.3704 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.188627772 -215.189739752 -215.189739752 Force two-norm initial, final = 0.414339 1.12786e-09 Force max component initial, final = 0.347375 8.25896e-10 Final line search alpha, max atom move = 1 8.25896e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.329 | 31.329 | 31.329 | 0.0 | 91.15 Neigh | 0.72349 | 0.72349 | 0.72349 | 0.0 | 2.10 Comm | 0.56882 | 0.56882 | 0.56882 | 0.0 | 1.65 Output | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.00 Modify | 0.0023634 | 0.0023634 | 0.0023634 | 0.0 | 0.01 Other | | 1.746 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151844 -215.12568 -215.12568 27.333167 -8.1306373 -58.457785 148.58792 -215.12568 0 1151900 -215.12748 -215.12748 -5.6501941 -6.4349593 -6.6277627 -3.8878602 -215.12748 0 1152000 -215.12755 -215.12755 0.97518474 0.4032307 0.92000543 1.6023181 -215.12755 0 1152100 -215.12755 -215.12755 -0.46918114 -1.616709 -0.099066015 0.30823163 -215.12755 0 1152200 -215.12756 -215.12756 0.14533116 0.80363854 0.16245375 -0.5300988 -215.12756 0 1152300 -215.12756 -215.12756 -0.05877987 -0.27117353 0.025955191 0.068878725 -215.12756 0 1152400 -215.12756 -215.12756 -0.003145008 -0.032348667 -0.018987472 0.041901115 -215.12756 0 1152500 -215.12756 -215.12756 0.00098412236 -0.0026579951 0.0052735973 0.00033676486 -215.12756 0 1152600 -215.12756 -215.12756 -8.4969149e-05 0.00015021082 -0.00034078559 -6.433267e-05 -215.12756 0 1152700 -215.12756 -215.12756 -1.6841174e-06 -3.140179e-06 -1.304807e-06 -6.0736611e-07 -215.12756 0 1152800 -215.12756 -215.12756 3.051284e-08 1.3504494e-08 3.5872785e-08 4.216124e-08 -215.12756 0 1152900 -215.12756 -215.12756 -1.5888342e-09 -1.6112085e-09 1.3596773e-09 -4.5149713e-09 -215.12756 0 1152920 -215.12756 -215.12756 -4.0578224e-09 1.6088703e-08 -1.2999799e-08 -1.5262372e-08 -215.12756 0 Loop time of 44.5184 on 1 procs for 1076 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.125680657 -215.127559249 -215.127559249 Force two-norm initial, final = 0.507657 8.34142e-11 Force max component initial, final = 0.462413 5.00809e-11 Final line search alpha, max atom move = 1 5.00809e-11 Iterations, force evaluations = 1076 2151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.028 | 41.028 | 41.028 | 0.0 | 92.16 Neigh | 1.1096 | 1.1096 | 1.1096 | 0.0 | 2.49 Comm | 0.72985 | 0.72985 | 0.72985 | 0.0 | 1.64 Output | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.00 Modify | 0.023291 | 0.023291 | 0.023291 | 0.0 | 0.05 Other | | 1.627 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152920 -215.05148 -215.05148 32.977193 -31.124457 -49.657824 179.71386 -215.05148 0 1153000 -215.05403 -215.05403 1.5468836 1.936091 3.3077675 -0.6032076 -215.05403 0 1153100 -215.05408 -215.05408 -0.33950997 -1.8693513 0.84822345 0.0025979089 -215.05408 0 1153200 -215.0541 -215.0541 2.2616673 1.9529601 2.5960213 2.2360205 -215.0541 0 1153300 -215.0541 -215.0541 -0.20545149 -0.1992716 -0.43544649 0.018363613 -215.0541 0 1153400 -215.05411 -215.05411 -0.25686638 0.0060258392 -0.51300967 -0.26361532 -215.05411 0 1153500 -215.05411 -215.05411 -0.022524064 0.016615845 -0.068414294 -0.015773743 -215.05411 0 1153600 -215.05411 -215.05411 -0.026925091 -0.0035760925 0.0071442421 -0.084343424 -215.05411 0 1153630 -215.05411 -215.05411 -0.0016000925 -0.0086260513 -0.00017589218 0.004001666 -215.05411 0 Loop time of 30.6477 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 = -215.051481578 -215.054105246 -215.054105246 Force two-norm initial, final = 0.600529 4.5633e-05 Force max component initial, final = 0.559376 2.68595e-05 Final line search alpha, max atom move = 1 2.68595e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.816 | 26.816 | 26.816 | 0.0 | 87.50 Neigh | 1.9535 | 1.9535 | 1.9535 | 0.0 | 6.37 Comm | 0.6007 | 0.6007 | 0.6007 | 0.0 | 1.96 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.022261 | 0.022261 | 0.022261 | 0.0 | 0.07 Other | | 1.255 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 164 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153630 -214.97036 -214.97036 36.377925 -50.193536 -41.084481 200.41179 -214.97036 0 1153700 -214.97342 -214.97342 3.0926266 3.6037798 -1.7568571 7.4309571 -214.97342 0 1153800 -214.97352 -214.97352 0.82627215 0.49601756 0.92531952 1.0574794 -214.97352 0 1153900 -214.97352 -214.97352 -0.018713959 0.032614556 -0.13653649 0.047780059 -214.97352 0 1154000 -214.97352 -214.97352 -0.0087499812 -0.005827452 -0.0047600745 -0.015662417 -214.97352 0 1154100 -214.97352 -214.97352 -0.013942524 -0.026806308 -0.013391402 -0.0016298628 -214.97352 0 1154200 -214.97352 -214.97352 -0.0036977521 -0.0058681403 0.00075694312 -0.005982059 -214.97352 0 1154300 -214.97352 -214.97352 -0.0019767878 -0.0020261889 -0.0036138855 -0.00029028901 -214.97352 0 1154400 -214.97352 -214.97352 0.00014599785 0.00010327943 0.00016829066 0.00016642348 -214.97352 0 1154500 -214.97352 -214.97352 1.1766542e-08 -4.7093597e-08 -9.9013734e-08 1.8140696e-07 -214.97352 0 1154600 -214.97352 -214.97352 1.8077223e-08 2.5768186e-08 1.3865207e-08 1.4598277e-08 -214.97352 0 1154650 -214.97352 -214.97352 -1.4895695e-08 -9.0013296e-09 -2.3262801e-08 -1.2422953e-08 -214.97352 0 Loop time of 43.2029 on 1 procs for 1020 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.970364389 -214.973521822 -214.973521822 Force two-norm initial, final = 0.669153 8.69613e-11 Force max component initial, final = 0.623934 7.24442e-11 Final line search alpha, max atom move = 1 7.24442e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.841 | 38.841 | 38.841 | 0.0 | 89.90 Neigh | 1.9675 | 1.9675 | 1.9675 | 0.0 | 4.55 Comm | 0.83589 | 0.83589 | 0.83589 | 0.0 | 1.93 Output | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.00 Modify | 0.023245 | 0.023245 | 0.023245 | 0.0 | 0.05 Other | | 1.535 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 172 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154650 -214.8867 -214.8867 38.381893 -63.841015 -33.114874 212.10157 -214.8867 0 1154700 -214.88995 -214.88995 -0.59594425 -2.1481932 0.64725354 -0.28689309 -214.88995 0 1154800 -214.89007 -214.89007 2.6190496 2.8078229 3.651521 1.3978048 -214.89007 0 1154900 -214.89008 -214.89008 -0.31703645 1.0865151 -1.0623853 -0.97523912 -214.89008 0 1155000 -214.89009 -214.89009 -0.10511484 -0.67658418 1.2316017 -0.87036201 -214.89009 0 1155100 -214.89009 -214.89009 -0.16508889 -0.46092282 -0.073101611 0.038757761 -214.89009 0 1155200 -214.89009 -214.89009 -0.19045139 -0.074838937 -0.34672902 -0.14978621 -214.89009 0 1155300 -214.89009 -214.89009 -0.1219863 -0.12631885 -0.19081104 -0.048829017 -214.89009 0 1155400 -214.89009 -214.89009 -0.0052686728 -0.052610341 -0.001360759 0.038165081 -214.89009 0 1155500 -214.89009 -214.89009 -0.00048453264 0.001597105 -0.0017157023 -0.0013350007 -214.89009 0 1155600 -214.89009 -214.89009 -6.4265092e-05 -0.00010795378 -1.13561e-05 -7.3485399e-05 -214.89009 0 1155700 -214.89009 -214.89009 -4.1668062e-05 -5.2488195e-05 -5.5355064e-05 -1.7160926e-05 -214.89009 0 1155800 -214.89009 -214.89009 -1.1686552e-06 -1.0824208e-06 1.7574567e-07 -2.5992904e-06 -214.89009 0 1155900 -214.89009 -214.89009 7.9161094e-09 1.7832794e-08 3.3381888e-08 -2.7466353e-08 -214.89009 0 1156000 -214.89009 -214.89009 1.8698986e-09 -1.4412686e-09 -1.5038091e-09 8.5547735e-09 -214.89009 0 1156025 -214.89009 -214.89009 1.4102658e-08 1.6334252e-09 1.0672407e-08 3.0002141e-08 -214.89009 0 Loop time of 56.5471 on 1 procs for 1375 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.886697783 -214.890089996 -214.890089996 Force two-norm initial, final = 0.711094 9.96722e-11 Force max component initial, final = 0.66049 9.34032e-11 Final line search alpha, max atom move = 1 9.34032e-11 Iterations, force evaluations = 1375 2749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.209 | 52.209 | 52.209 | 0.0 | 92.33 Neigh | 1.1479 | 1.1479 | 1.1479 | 0.0 | 2.03 Comm | 0.80451 | 0.80451 | 0.80451 | 0.0 | 1.42 Output | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.00 Modify | 0.024081 | 0.024081 | 0.024081 | 0.0 | 0.04 Other | | 2.36 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75042 ave 75042 max 75042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75042 Ave neighs/atom = 646.914 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156025 -214.80444 -214.80444 37.850804 -72.016556 -26.247908 211.81688 -214.80444 0 1156100 -214.80763 -214.80763 -2.615237 -5.8561232 0.8620883 -2.851676 -214.80763 0 1156200 -214.80773 -214.80773 -1.8154824 -2.0728428 -1.7270304 -1.6465739 -214.80773 0 1156300 -214.80774 -214.80774 0.85879502 0.86983021 1.0450444 0.66151044 -214.80774 0 1156400 -214.80774 -214.80774 -0.06969509 -0.045559912 -0.11733464 -0.046190723 -214.80774 0 1156500 -214.80774 -214.80774 0.00166085 0.049633898 -0.019483424 -0.025167923 -214.80774 0 1156600 -214.80774 -214.80774 0.00095625809 0.00039153847 0.001284093 0.0011931428 -214.80774 0 1156700 -214.80774 -214.80774 1.5352093e-05 -6.60526e-05 2.6502852e-05 8.5606028e-05 -214.80774 0 1156800 -214.80774 -214.80774 -6.3027894e-06 -9.0391947e-06 -2.1894987e-06 -7.6796747e-06 -214.80774 0 1156859 -214.80774 -214.80774 1.8242728e-08 7.5363066e-08 -3.2921767e-08 1.2286885e-08 -214.80774 0 Loop time of 35.3911 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.804442858 -214.807738662 -214.807738662 Force two-norm initial, final = 0.715026 2.61122e-10 Force max component initial, final = 0.659781 2.34874e-10 Final line search alpha, max atom move = 1 2.34874e-10 Iterations, force evaluations = 834 1667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.861 | 31.861 | 31.861 | 0.0 | 90.03 Neigh | 1.5858 | 1.5858 | 1.5858 | 0.0 | 4.48 Comm | 0.66243 | 0.66243 | 0.66243 | 0.0 | 1.87 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.00 Modify | 0.0022492 | 0.0022492 | 0.0022492 | 0.0 | 0.01 Other | | 1.279 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75014 ave 75014 max 75014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75014 Ave neighs/atom = 646.672 Neighbor list builds = 148 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156859 -214.82145 -214.82145 -6.0466336 0.90186732 15.164461 -34.206229 -214.82145 0 1156900 -214.82154 -214.82154 -0.25373772 -0.12711792 -0.39281363 -0.24128161 -214.82154 0 1157000 -214.82154 -214.82154 -0.071045634 0.14735583 -0.24857275 -0.11191999 -214.82154 0 1157100 -214.82154 -214.82154 -0.050668887 0.18325908 -0.33516879 -9.6956193e-05 -214.82154 0 1157200 -214.82154 -214.82154 -0.21078727 -0.28431489 -0.25722152 -0.09082541 -214.82154 0 1157300 -214.82154 -214.82154 0.0012147334 0.0013639452 0.00064229636 0.0016379585 -214.82154 0 1157400 -214.82154 -214.82154 0.0006814786 0.0010064043 0.00087317335 0.0001648581 -214.82154 0 1157500 -214.82154 -214.82154 3.1720566e-05 -0.00010210214 -7.9031118e-06 0.00020516695 -214.82154 0 1157553 -214.82154 -214.82154 -1.6929672e-05 -2.7849758e-05 -1.0738693e-05 -1.2200567e-05 -214.82154 0 Loop time of 29.6248 on 1 procs for 694 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 = -214.821453309 -214.821543087 -214.821543087 Force two-norm initial, final = 0.118701 1.0089e-07 Force max component initial, final = 0.106577 8.67684e-08 Final line search alpha, max atom move = 1 8.67684e-08 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.758 | 27.758 | 27.758 | 0.0 | 93.70 Neigh | 0.28 | 0.28 | 0.28 | 0.0 | 0.95 Comm | 0.4274 | 0.4274 | 0.4274 | 0.0 | 1.44 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.0019267 | 0.0019267 | 0.0019267 | 0.0 | 0.01 Other | | 1.157 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75026 ave 75026 max 75026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75026 Ave neighs/atom = 646.776 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 : 1157553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157553 -214.74211 -214.74211 35.212336 -75.151863 -17.908671 198.69754 -214.74211 0 1157600 -214.74461 -214.74461 8.0172236 1.9673326 2.0982816 19.986057 -214.74461 0 1157700 -214.74493 -214.74493 -0.042145007 1.7601686 -0.79092776 -1.0956759 -214.74493 0 1157800 -214.74496 -214.74496 -0.38835114 -0.31945591 -0.61936928 -0.22622824 -214.74496 0 1157900 -214.74496 -214.74496 -0.081977901 0.257914 -0.63642864 0.13258094 -214.74496 0 1158000 -214.74496 -214.74496 -0.053569025 -0.033093428 -0.15632762 0.028713975 -214.74496 0 1158100 -214.74496 -214.74496 0.0054625317 0.0033174802 0.014842977 -0.0017728622 -214.74496 0 1158200 -214.74496 -214.74496 -0.007946399 -0.014831814 -0.0059200556 -0.0030873275 -214.74496 0 1158283 -214.74496 -214.74496 6.6533503e-06 4.877044e-05 -1.3614233e-05 -1.5196156e-05 -214.74496 0 Loop time of 32.7807 on 1 procs for 730 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 = -214.742114247 -214.744961394 -214.744961394 Force two-norm initial, final = 0.676469 1.86261e-06 Force max component initial, final = 0.619057 3.20412e-07 Final line search alpha, max atom move = 1 3.20412e-07 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.274 | 29.274 | 29.274 | 0.0 | 89.30 Neigh | 1.6162 | 1.6162 | 1.6162 | 0.0 | 4.93 Comm | 0.49881 | 0.49881 | 0.49881 | 0.0 | 1.52 Output | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.00 Modify | 0.018367 | 0.018367 | 0.018367 | 0.0 | 0.06 Other | | 1.373 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 128 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158283 -214.67283 -214.67283 32.051382 -72.904007 -13.401439 182.45959 -214.67283 0 1158300 -214.67477 -214.67477 25.251232 15.885218 50.480677 9.387799 -214.67477 0 1158400 -214.67517 -214.67517 -6.0261382 1.8975618 -9.7182452 -10.257731 -214.67517 0 1158500 -214.67518 -214.67518 -0.29882457 -0.20846206 -0.47127953 -0.21673211 -214.67518 0 1158600 -214.67518 -214.67518 -0.15925868 -0.32553854 0.16720851 -0.31944602 -214.67518 0 1158700 -214.67518 -214.67518 0.027543454 0.079187046 0.015548256 -0.01210494 -214.67518 0 1158800 -214.67518 -214.67518 0.0047836099 0.005723576 0.0012438609 0.0073833928 -214.67518 0 1158900 -214.67518 -214.67518 0.0024392817 0.0022229325 0.0053375865 -0.00024267376 -214.67518 0 1159000 -214.67518 -214.67518 1.3557009e-05 -7.6662522e-05 -0.00010909796 0.00022643151 -214.67518 0 1159100 -214.67518 -214.67518 -2.0014372e-08 2.0692079e-08 -6.017837e-09 -7.4717357e-08 -214.67518 0 1159200 -214.67518 -214.67518 4.736418e-09 -7.9765258e-08 -1.5476048e-08 1.0945056e-07 -214.67518 0 1159300 -214.67518 -214.67518 -2.3150633e-09 -4.4140661e-09 -1.1382905e-09 -1.3928334e-09 -214.67518 0 1159400 -214.67518 -214.67518 4.0689537e-10 -1.3389955e-09 -1.0601886e-09 3.6198702e-09 -214.67518 0 1159426 -214.67518 -214.67518 -5.575554e-11 -5.5892675e-12 6.2883672e-10 -7.9051407e-10 -214.67518 0 Loop time of 49.9582 on 1 procs for 1143 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 = -214.672825566 -214.675183507 -214.675183507 Force two-norm initial, final = 0.624804 4.15128e-12 Force max component initial, final = 0.568614 2.46312e-12 Final line search alpha, max atom move = 1 2.46312e-12 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.885 | 45.885 | 45.885 | 0.0 | 91.85 Neigh | 1.1854 | 1.1854 | 1.1854 | 0.0 | 2.37 Comm | 0.76673 | 0.76673 | 0.76673 | 0.0 | 1.53 Output | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.00 Modify | 0.023601 | 0.023601 | 0.023601 | 0.0 | 0.05 Other | | 2.097 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159426 -214.6126 -214.6126 28.186896 -66.307552 -9.5637836 160.43202 -214.6126 0 1159500 -214.61436 -214.61436 -0.7724822 -0.31126723 0.36094648 -2.3671258 -214.61436 0 1159600 -214.61439 -214.61439 -0.035855699 -0.51982991 0.44966333 -0.037400512 -214.61439 0 1159700 -214.61439 -214.61439 -0.17290876 -0.22087625 0.18713002 -0.48498005 -214.61439 0 1159800 -214.61439 -214.61439 0.031792176 0.023301432 0.11263796 -0.040562862 -214.61439 0 1159900 -214.61439 -214.61439 -0.0022419963 0.035863216 0.0078784772 -0.050467682 -214.61439 0 1160000 -214.61439 -214.61439 -0.009138937 -0.0016374374 -0.020891817 -0.0048875566 -214.61439 0 1160100 -214.61439 -214.61439 0.00034336015 -0.00085265983 0.0006806995 0.0012020408 -214.61439 0 1160200 -214.61439 -214.61439 -5.0365906e-07 -1.6595427e-06 8.8528336e-07 -7.3671783e-07 -214.61439 0 1160300 -214.61439 -214.61439 3.7252714e-09 1.1678673e-09 1.593271e-09 8.4146758e-09 -214.61439 0 1160343 -214.61439 -214.61439 -7.9921214e-10 -4.4617788e-10 3.57173e-09 -5.5231886e-09 -214.61439 0 Loop time of 40.2989 on 1 procs for 917 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 = -214.612596736 -214.614386068 -214.614386068 Force two-norm initial, final = 0.55146 2.5921e-11 Force max component initial, final = 0.500091 1.72142e-11 Final line search alpha, max atom move = 1 1.72142e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.991 | 36.991 | 36.991 | 0.0 | 91.79 Neigh | 1.1082 | 1.1082 | 1.1082 | 0.0 | 2.75 Comm | 0.73167 | 0.73167 | 0.73167 | 0.0 | 1.82 Output | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.00 Modify | 0.0025771 | 0.0025771 | 0.0025771 | 0.0 | 0.01 Other | | 1.465 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160343 -214.56297 -214.56297 23.639371 -56.46101 -6.5780383 133.95716 -214.56297 0 1160400 -214.56416 -214.56416 -0.61349462 1.9281988 -3.5989674 -0.1697152 -214.56416 0 1160500 -214.56419 -214.56419 0.025692275 -0.15579024 0.055005388 0.17786168 -214.56419 0 1160600 -214.5642 -214.5642 -0.018552995 -0.010559774 -0.064928292 0.019829081 -214.5642 0 1160700 -214.5642 -214.5642 -0.0010195421 0.11500298 -0.20627425 0.088212641 -214.5642 0 1160800 -214.5642 -214.5642 0.023423147 0.037274682 0.013332247 0.019662512 -214.5642 0 1160900 -214.5642 -214.5642 -0.013970119 -0.018466602 -0.022517112 -0.00092664383 -214.5642 0 1161000 -214.5642 -214.5642 -0.0011818254 -0.00065590689 -0.00039936587 -0.0024902034 -214.5642 0 1161100 -214.5642 -214.5642 8.8758151e-05 -0.0011332084 0.0015533481 -0.0001538652 -214.5642 0 1161200 -214.5642 -214.5642 2.924093e-05 7.248822e-05 3.4038922e-05 -1.8804353e-05 -214.5642 0 1161300 -214.5642 -214.5642 -1.3108222e-05 1.6314164e-05 6.8031313e-06 -6.244196e-05 -214.5642 0 1161400 -214.5642 -214.5642 -5.7941552e-09 -1.7356938e-07 3.8659191e-07 -2.3040499e-07 -214.5642 0 1161432 -214.5642 -214.5642 -7.5526277e-07 1.3064267e-05 -1.467979e-05 -6.5026561e-07 -214.5642 0 Loop time of 47.3524 on 1 procs for 1089 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 = -214.562972916 -214.564195622 -214.564195622 Force two-norm initial, final = 0.461449 6.1575e-08 Force max component initial, final = 0.417657 4.5775e-08 Final line search alpha, max atom move = 1 4.5775e-08 Iterations, force evaluations = 1089 2177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.552 | 43.552 | 43.552 | 0.0 | 91.97 Neigh | 1.0552 | 1.0552 | 1.0552 | 0.0 | 2.23 Comm | 0.83531 | 0.83531 | 0.83531 | 0.0 | 1.76 Output | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.00 Modify | 0.0037274 | 0.0037274 | 0.0037274 | 0.0 | 0.01 Other | | 1.906 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161432 -214.52504 -214.52504 17.955546 -44.147732 -4.6162278 102.6306 -214.52504 0 1161500 -214.52575 -214.52575 -3.4632928 2.3357381 -9.316918 -3.4086986 -214.52575 0 1161600 -214.52576 -214.52576 0.91026442 0.54192816 0.81284876 1.3760163 -214.52576 0 1161700 -214.52576 -214.52576 0.00033888487 -0.010096788 -0.016195299 0.027308742 -214.52576 0 1161800 -214.52576 -214.52576 -8.2537636e-06 -3.8060453e-05 3.0853593e-05 -1.7554431e-05 -214.52576 0 1161900 -214.52576 -214.52576 -2.9057833e-06 -3.8072994e-06 -1.4526319e-07 -4.7647875e-06 -214.52576 0 1162000 -214.52576 -214.52576 8.0745894e-09 4.3184946e-08 -9.7287684e-09 -9.23241e-09 -214.52576 0 1162100 -214.52576 -214.52576 -1.9691827e-09 -1.2357224e-09 -1.570917e-09 -3.1009087e-09 -214.52576 0 1162121 -214.52576 -214.52576 4.822353e-10 -8.9223449e-11 8.7854535e-11 1.4480748e-09 -214.52576 0 Loop time of 29.8541 on 1 procs for 689 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 = -214.525040532 -214.525757811 -214.525757811 Force two-norm initial, final = 0.354599 5.67909e-12 Force max component initial, final = 0.320046 4.51535e-12 Final line search alpha, max atom move = 1 4.51535e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.669 | 27.669 | 27.669 | 0.0 | 92.68 Neigh | 0.47905 | 0.47905 | 0.47905 | 0.0 | 1.60 Comm | 0.40536 | 0.40536 | 0.40536 | 0.0 | 1.36 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.0018747 | 0.0018747 | 0.0018747 | 0.0 | 0.01 Other | | 1.299 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74682 ave 74682 max 74682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74682 Ave neighs/atom = 643.81 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 : 1162121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162121 -214.49952 -214.49952 11.895109 -30.28983 -2.7607043 68.735861 -214.49952 0 1162200 -214.49985 -214.49985 0.039587003 -2.1922026 -2.4716625 4.7826262 -214.49985 0 1162300 -214.49985 -214.49985 0.032108768 0.055093248 0.21621491 -0.17498185 -214.49985 0 1162400 -214.49985 -214.49985 0.071312317 0.033115289 -0.041628254 0.22244992 -214.49985 0 1162500 -214.49985 -214.49985 0.0024547146 0.001428014 0.0021811212 0.0037550085 -214.49985 0 1162600 -214.49985 -214.49985 1.2215697e-06 2.1233359e-06 1.4959658e-06 4.5407215e-08 -214.49985 0 1162700 -214.49985 -214.49985 -9.8916147e-08 -1.0386639e-07 -1.7617412e-07 -1.6707926e-08 -214.49985 0 1162771 -214.49985 -214.49985 -7.0091252e-10 -2.2111946e-09 -3.6767915e-10 4.7613618e-10 -214.49985 0 Loop time of 27.1184 on 1 procs for 650 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 = -214.499524718 -214.499851766 -214.499851766 Force two-norm initial, final = 0.238425 2.247e-11 Force max component initial, final = 0.214379 6.89773e-12 Final line search alpha, max atom move = 1 6.89773e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.907 | 24.907 | 24.907 | 0.0 | 91.84 Neigh | 0.64894 | 0.64894 | 0.64894 | 0.0 | 2.39 Comm | 0.42084 | 0.42084 | 0.42084 | 0.0 | 1.55 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.002023 | 0.002023 | 0.002023 | 0.0 | 0.01 Other | | 1.14 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74646 ave 74646 max 74646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74646 Ave neighs/atom = 643.5 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162771 -214.48688 -214.48688 6.2792349 -14.742169 -1.0774581 34.657331 -214.48688 0 1162800 -214.48695 -214.48695 2.4688975 3.2226192 2.7204048 1.4636685 -214.48695 0 1162900 -214.48696 -214.48696 0.11586324 0.069585957 0.017504059 0.26049971 -214.48696 0 1163000 -214.48696 -214.48696 0.17732723 0.16861392 0.084622177 0.27874558 -214.48696 0 1163100 -214.48696 -214.48696 0.16416027 0.24852027 0.15168607 0.092274453 -214.48696 0 1163200 -214.48696 -214.48696 0.01145014 0.04743143 -0.020465797 0.0073847861 -214.48696 0 1163300 -214.48696 -214.48696 0.001341369 0.0047065357 0.00084722785 -0.0015296565 -214.48696 0 1163400 -214.48696 -214.48696 0.0055621023 0.00079551901 0.0097990897 0.0060916981 -214.48696 0 1163500 -214.48696 -214.48696 -0.0025698661 -0.0041192497 -0.0014325952 -0.0021577534 -214.48696 0 1163515 -214.48696 -214.48696 0.00081079482 0.00069133483 0.0013045394 0.00043651023 -214.48696 0 Loop time of 30.0131 on 1 procs for 744 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.486876921 -214.486963331 -214.486963331 Force two-norm initial, final = 0.119607 5.5906e-06 Force max component initial, final = 0.108103 4.06924e-06 Final line search alpha, max atom move = 1 4.06924e-06 Iterations, force evaluations = 744 1487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.265 | 28.265 | 28.265 | 0.0 | 94.18 Neigh | 0.23158 | 0.23158 | 0.23158 | 0.0 | 0.77 Comm | 0.54042 | 0.54042 | 0.54042 | 0.0 | 1.80 Output | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.00 Modify | 0.038773 | 0.038773 | 0.038773 | 0.0 | 0.13 Other | | 0.9365 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74638 ave 74638 max 74638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74638 Ave neighs/atom = 643.431 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163515 -214.48731 -214.48731 -0.3386467 0.089038017 0.075132375 -1.1801105 -214.48731 0 1163600 -214.48731 -214.48731 -0.015966231 0.029058463 0.043614153 -0.12057131 -214.48731 0 1163700 -214.48731 -214.48731 0.072863525 0.031352529 0.14557055 0.041667499 -214.48731 0 1163800 -214.48731 -214.48731 0.0016342484 0.0014834942 0.0017048167 0.0017144345 -214.48731 0 1163900 -214.48731 -214.48731 2.6722371e-05 0.0002281081 0.00022307614 -0.00037101713 -214.48731 0 1163945 -214.48731 -214.48731 3.6257305e-06 3.9833931e-06 3.6492138e-06 3.2445847e-06 -214.48731 0 Loop time of 17.2889 on 1 procs for 430 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -214.487306784 -214.48731334 -214.48731334 Force two-norm initial, final = 0.00717797 1.01447e-07 Force max component initial, final = 0.00368117 2.03289e-08 Final line search alpha, max atom move = 0.5 1.01644e-08 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.206 | 16.206 | 16.206 | 0.0 | 93.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30765 | 0.30765 | 0.30765 | 0.0 | 1.78 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.01 Other | | 0.7742 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74626 ave 74626 max 74626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74626 Ave neighs/atom = 643.328 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 : 1163945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163945 -214.50081 -214.50081 -6.2811484 15.629299 1.2756929 -35.748437 -214.50081 0 1164000 -214.50089 -214.50089 0.5367654 -0.14487104 1.8675067 -0.11233948 -214.50089 0 1164100 -214.5009 -214.5009 -0.0025411575 -0.88124053 1.3841935 -0.51057645 -214.5009 0 1164200 -214.5009 -214.5009 0.20432325 0.34000077 0.27045509 0.0025139072 -214.5009 0 1164300 -214.5009 -214.5009 0.014099844 0.047532663 0.065001835 -0.070234967 -214.5009 0 1164400 -214.5009 -214.5009 -0.046649395 -0.2235555 0.053012791 0.030594521 -214.5009 0 1164500 -214.5009 -214.5009 -0.00070581646 0.0015288681 -0.0026684552 -0.00097786225 -214.5009 0 1164600 -214.5009 -214.5009 -8.3361684e-05 -0.00032571449 1.9832356e-05 5.5797079e-05 -214.5009 0 1164700 -214.5009 -214.5009 -2.0592037e-05 -1.1164345e-05 -2.9642904e-05 -2.0968862e-05 -214.5009 0 1164722 -214.5009 -214.5009 7.194217e-07 1.9602154e-06 1.5439061e-06 -1.3458563e-06 -214.5009 0 Loop time of 31.5288 on 1 procs for 777 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 = -214.500805235 -214.50089935 -214.50089935 Force two-norm initial, final = 0.123922 1.88176e-08 Force max component initial, final = 0.111512 6.11398e-09 Final line search alpha, max atom move = 0.5 3.05699e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.455 | 29.455 | 29.455 | 0.0 | 93.42 Neigh | 0.27589 | 0.27589 | 0.27589 | 0.0 | 0.88 Comm | 0.46421 | 0.46421 | 0.46421 | 0.0 | 1.47 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.00 Modify | 0.018513 | 0.018513 | 0.018513 | 0.0 | 0.06 Other | | 1.314 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74602 ave 74602 max 74602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74602 Ave neighs/atom = 643.121 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 : 1164722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164722 -214.52716 -214.52716 -12.14138 29.889871 2.7668645 -69.080875 -214.52716 0 1164800 -214.52749 -214.52749 -1.2119987 -5.7258419 1.5743893 0.51545653 -214.52749 0 1164900 -214.5275 -214.5275 0.26230744 0.50511903 0.80497075 -0.52316745 -214.5275 0 1165000 -214.5275 -214.5275 -0.059176957 -0.0588312 -0.089346625 -0.029353045 -214.5275 0 1165100 -214.5275 -214.5275 -0.013350299 -0.007294792 -0.013976359 -0.018779748 -214.5275 0 1165200 -214.5275 -214.5275 -1.4359531e-05 -8.383368e-05 -0.00015898418 0.00019973926 -214.5275 0 1165300 -214.5275 -214.5275 -4.8406025e-09 -8.809327e-08 1.1507776e-07 -4.1506294e-08 -214.5275 0 1165400 -214.5275 -214.5275 5.4987969e-10 1.6374077e-10 1.7349254e-10 1.3124058e-09 -214.5275 0 1165419 -214.5275 -214.5275 -3.21805e-09 -6.3124857e-09 -2.9631364e-09 -3.7852779e-10 -214.5275 0 Loop time of 28.68 on 1 procs for 697 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.527158933 -214.527497908 -214.527497908 Force two-norm initial, final = 0.238928 2.31612e-11 Force max component initial, final = 0.215475 1.9686e-11 Final line search alpha, max atom move = 1 1.9686e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.384 | 26.384 | 26.384 | 0.0 | 91.99 Neigh | 0.62602 | 0.62602 | 0.62602 | 0.0 | 2.18 Comm | 0.51211 | 0.51211 | 0.51211 | 0.0 | 1.79 Output | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.00 Modify | 0.0018461 | 0.0018461 | 0.0018461 | 0.0 | 0.01 Other | | 1.156 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74654 ave 74654 max 74654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74654 Ave neighs/atom = 643.569 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 : 1165419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165419 -214.56588 -214.56588 -17.563366 43.274028 4.8709186 -100.83505 -214.56588 0 1165500 -214.56658 -214.56658 -0.00030748492 -1.0952704 2.2572603 -1.1629123 -214.56658 0 1165600 -214.5666 -214.5666 0.13159472 -0.068248826 0.15873389 0.30429911 -214.5666 0 1165700 -214.5666 -214.5666 -0.02597745 0.01480732 -0.058914911 -0.033824759 -214.5666 0 1165800 -214.5666 -214.5666 0.00013983936 0.00021357836 -0.00084068659 0.0010466263 -214.5666 0 1165866 -214.5666 -214.5666 4.3588171e-05 7.3495024e-05 1.1436233e-05 4.5833254e-05 -214.5666 0 Loop time of 19.2494 on 1 procs for 447 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.56587956 -214.566600947 -214.566600947 Force two-norm initial, final = 0.348331 6.40787e-07 Force max component initial, final = 0.31449 2.29157e-07 Final line search alpha, max atom move = 1 2.29157e-07 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.195 | 17.195 | 17.195 | 0.0 | 89.33 Neigh | 1.2143 | 1.2143 | 1.2143 | 0.0 | 6.31 Comm | 0.34811 | 0.34811 | 0.34811 | 0.0 | 1.81 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0011795 | 0.0011795 | 0.0011795 | 0.0 | 0.01 Other | | 0.4909 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74702 ave 74702 max 74702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74702 Ave neighs/atom = 643.983 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165866 -214.6162 -214.6162 -23.040851 54.084815 6.9258246 -130.13319 -214.6162 0 1165900 -214.61732 -214.61732 2.8423919 2.277634 2.7379059 3.5116356 -214.61732 0 1166000 -214.61741 -214.61741 0.24087217 0.21471738 0.079669719 0.42822942 -214.61741 0 1166100 -214.61742 -214.61742 0.023534029 -0.03098651 0.023717856 0.077870739 -214.61742 0 1166200 -214.61742 -214.61742 0.11028069 0.43055888 0.091807793 -0.1915246 -214.61742 0 1166300 -214.61742 -214.61742 0.0047724051 0.0044060463 0.011700253 -0.0017890838 -214.61742 0 1166400 -214.61742 -214.61742 -0.00027301944 -0.001618712 -0.00080358565 0.0016032394 -214.61742 0 1166500 -214.61742 -214.61742 0.0031168185 0.0045813954 0.0015459903 0.0032230698 -214.61742 0 1166600 -214.61742 -214.61742 -0.00029021263 -0.0010680435 0.0005797025 -0.00038229686 -214.61742 0 1166700 -214.61742 -214.61742 -5.1592857e-05 0.0001647912 -0.00039278555 7.3215774e-05 -214.61742 0 1166800 -214.61742 -214.61742 1.8638711e-06 -5.8994237e-07 3.6189608e-06 2.5625948e-06 -214.61742 0 1166891 -214.61742 -214.61742 3.7928564e-07 -1.2701189e-06 2.4278258e-06 -1.9850011e-08 -214.61742 0 Loop time of 42.3153 on 1 procs for 1025 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.616204848 -214.617416956 -214.617416956 Force two-norm initial, final = 0.447429 8.57213e-09 Force max component initial, final = 0.405807 7.56994e-09 Final line search alpha, max atom move = 1 7.56994e-09 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.064 | 39.064 | 39.064 | 0.0 | 92.32 Neigh | 0.95132 | 0.95132 | 0.95132 | 0.0 | 2.25 Comm | 0.67445 | 0.67445 | 0.67445 | 0.0 | 1.59 Output | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.00 Modify | 0.0028729 | 0.0028729 | 0.0028729 | 0.0 | 0.01 Other | | 1.622 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166891 -214.67702 -214.67702 -27.003147 63.227803 9.7385008 -153.97574 -214.67702 0 1166900 -214.67819 -214.67819 -14.715572 19.599494 -49.528588 -14.217623 -214.67819 0 1167000 -214.67876 -214.67876 -1.2388619 0.040038464 -8.3569835 4.6003595 -214.67876 0 1167100 -214.67877 -214.67877 -0.083916377 -0.096154083 -0.85102775 0.6954327 -214.67877 0 1167200 -214.67877 -214.67877 0.14493457 0.28654481 0.17337042 -0.025111538 -214.67877 0 1167300 -214.67877 -214.67877 0.00093164086 -0.0033711292 -0.0048773843 0.011043436 -214.67877 0 1167400 -214.67877 -214.67877 0.00017277468 0.0046037678 -0.0057972882 0.0017118444 -214.67877 0 1167500 -214.67877 -214.67877 -0.00055046621 -0.00066466542 -0.00069944452 -0.00028728869 -214.67877 0 1167600 -214.67877 -214.67877 -3.6829267e-07 -5.1409504e-07 -2.6390257e-06 2.0482427e-06 -214.67877 0 1167700 -214.67877 -214.67877 -5.8652739e-09 -2.0795297e-09 -5.3274849e-09 -1.0188807e-08 -214.67877 0 1167724 -214.67877 -214.67877 1.2161711e-08 2.1511999e-08 3.870245e-09 1.1102889e-08 -214.67877 0 Loop time of 34.6343 on 1 procs for 833 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.67702086 -214.678770936 -214.678770936 Force two-norm initial, final = 0.528861 9.37358e-11 Force max component initial, final = 0.480067 6.70412e-11 Final line search alpha, max atom move = 1 6.70412e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.752 | 31.752 | 31.752 | 0.0 | 91.68 Neigh | 1.0178 | 1.0178 | 1.0178 | 0.0 | 2.94 Comm | 0.6041 | 0.6041 | 0.6041 | 0.0 | 1.74 Output | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.00 Modify | 0.0022585 | 0.0022585 | 0.0022585 | 0.0 | 0.01 Other | | 1.257 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167724 -214.74673 -214.74673 -30.89027 68.813796 12.848822 -174.33343 -214.74673 0 1167800 -214.74888 -214.74888 -9.1071091 -5.2919367 -10.224005 -11.805385 -214.74888 0 1167900 -214.749 -214.749 0.18532139 1.8433834 -0.88342019 -0.40399902 -214.749 0 1168000 -214.74901 -214.74901 -0.31350022 -1.1810523 -0.26386221 0.50441384 -214.74901 0 1168100 -214.74901 -214.74901 -0.19946427 -0.21904071 0.023823009 -0.40317511 -214.74901 0 1168200 -214.74901 -214.74901 0.0088603602 -0.020023134 0.01209885 0.034505365 -214.74901 0 1168300 -214.74901 -214.74901 -0.0006282338 -0.006292381 -0.00053806666 0.0049457462 -214.74901 0 1168400 -214.74901 -214.74901 -2.6613412e-05 -4.4695202e-06 -3.5232964e-05 -4.0137753e-05 -214.74901 0 1168430 -214.74901 -214.74901 -4.7453481e-08 5.4088792e-08 -3.4512821e-08 -1.6193641e-07 -214.74901 0 Loop time of 30.9406 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 = -214.746727345 -214.749013372 -214.749013372 Force two-norm initial, final = 0.595899 4.75693e-08 Force max component initial, final = 0.543417 1.12019e-08 Final line search alpha, max atom move = 0.5 5.60096e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.857 | 26.857 | 26.857 | 0.0 | 86.80 Neigh | 2.2157 | 2.2157 | 2.2157 | 0.0 | 7.16 Comm | 0.63014 | 0.63014 | 0.63014 | 0.0 | 2.04 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.022351 | 0.022351 | 0.022351 | 0.0 | 0.07 Other | | 1.215 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 194 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168430 -214.82319 -214.82319 -33.453546 70.335686 17.142412 -187.83874 -214.82319 0 1168500 -214.82583 -214.82583 -0.85500633 -0.84269806 -0.53737436 -1.1849466 -214.82583 0 1168600 -214.82592 -214.82592 -0.051196507 0.093518487 -0.13010519 -0.11700281 -214.82592 0 1168700 -214.82592 -214.82592 0.013591338 0.0078326598 -0.0037435321 0.036684886 -214.82592 0 1168800 -214.82592 -214.82592 0.0067605624 0.01170627 0.0058887494 0.0026866681 -214.82592 0 1168900 -214.82592 -214.82592 0.00013746804 0.00016277355 8.247545e-05 0.00016715514 -214.82592 0 1168959 -214.82592 -214.82592 -3.9297358e-06 -5.8161879e-06 -4.6125632e-06 -1.3604563e-06 -214.82592 0 Loop time of 22.3814 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.823192274 -214.825924972 -214.825924972 Force two-norm initial, final = 0.638707 2.3891e-08 Force max component initial, final = 0.58537 1.81156e-08 Final line search alpha, max atom move = 1 1.81156e-08 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.857 | 19.857 | 19.857 | 0.0 | 88.72 Neigh | 0.99601 | 0.99601 | 0.99601 | 0.0 | 4.45 Comm | 0.50157 | 0.50157 | 0.50157 | 0.0 | 2.24 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0014613 | 0.0014613 | 0.0014613 | 0.0 | 0.01 Other | | 1.025 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75026 ave 75026 max 75026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75026 Ave neighs/atom = 646.776 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168959 -214.90367 -214.90367 -34.309061 68.049747 22.698592 -193.67552 -214.90367 0 1169000 -214.90647 -214.90647 -8.5491118 -2.9121366 -14.866455 -7.8687442 -214.90647 0 1169100 -214.90665 -214.90665 -1.4603726 -0.23911222 3.2786282 -7.4206337 -214.90665 0 1169200 -214.90667 -214.90667 0.17514137 -0.088420348 0.17472715 0.43911729 -214.90667 0 1169300 -214.90667 -214.90667 -0.15395011 -0.24850943 -0.063159983 -0.15018091 -214.90667 0 1169400 -214.90667 -214.90667 -0.011243704 0.0026490269 -0.031381702 -0.0049984383 -214.90667 0 1169500 -214.90667 -214.90667 -0.00013249041 8.8059931e-05 -1.0694107e-05 -0.00047483705 -214.90667 0 1169600 -214.90667 -214.90667 -9.0255867e-07 3.1816063e-06 -1.9770557e-06 -3.9122266e-06 -214.90667 0 1169700 -214.90667 -214.90667 2.0584488e-08 1.184102e-07 -8.0459684e-08 2.3802946e-08 -214.90667 0 1169800 -214.90667 -214.90667 6.0155123e-09 6.4381867e-09 2.8841984e-08 -1.7233634e-08 -214.90667 0 1169805 -214.90667 -214.90667 4.3819202e-09 3.9139162e-09 4.5685816e-09 4.6632628e-09 -214.90667 0 Loop time of 35.6241 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.903667668 -214.906670271 -214.906670271 Force two-norm initial, final = 0.655501 3.56851e-11 Force max component initial, final = 0.603401 1.4532e-11 Final line search alpha, max atom move = 1 1.4532e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.467 | 32.467 | 32.467 | 0.0 | 91.14 Neigh | 1.3403 | 1.3403 | 1.3403 | 0.0 | 3.76 Comm | 0.65063 | 0.65063 | 0.65063 | 0.0 | 1.83 Output | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.00 Modify | 0.0023921 | 0.0023921 | 0.0023921 | 0.0 | 0.01 Other | | 1.163 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75070 ave 75070 max 75070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75070 Ave neighs/atom = 647.155 Neighbor list builds = 114 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169805 -214.98473 -214.98473 -34.590444 59.691904 28.657674 -192.12091 -214.98473 0 1169900 -214.98768 -214.98768 -4.6936338 -13.807226 1.2284276 -1.502103 -214.98768 0 1170000 -214.98776 -214.98776 0.67874861 0.64130595 0.58175422 0.81318568 -214.98776 0 1170100 -214.98776 -214.98776 0.34177815 0.29286367 0.65537484 0.077095944 -214.98776 0 1170200 -214.98777 -214.98777 -0.036036606 -0.18185334 0.17693492 -0.10319139 -214.98777 0 1170300 -214.98777 -214.98777 0.043373204 -0.11192906 0.14909108 0.092957596 -214.98777 0 1170400 -214.98777 -214.98777 0.0020485516 -0.0043516538 0.007800627 0.0026966815 -214.98777 0 1170500 -214.98777 -214.98777 0.000219185 0.00081341459 0.0008518947 -0.0010077543 -214.98777 0 1170600 -214.98777 -214.98777 4.0156265e-08 -2.9549309e-07 -7.0539082e-08 4.8650096e-07 -214.98777 0 1170700 -214.98777 -214.98777 -2.4506773e-08 -4.9532034e-08 -2.1924821e-08 -2.0634636e-09 -214.98777 0 1170745 -214.98777 -214.98777 -1.3259794e-09 -1.5662557e-09 -9.7883597e-10 -1.4328466e-09 -214.98777 0 Loop time of 39.6981 on 1 procs for 940 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.984729221 -214.987765721 -214.987765721 Force two-norm initial, final = 0.645159 9.65754e-12 Force max component initial, final = 0.598401 4.87589e-12 Final line search alpha, max atom move = 1 4.87589e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.044 | 36.044 | 36.044 | 0.0 | 90.80 Neigh | 1.5523 | 1.5523 | 1.5523 | 0.0 | 3.91 Comm | 0.70457 | 0.70457 | 0.70457 | 0.0 | 1.77 Output | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.00 Modify | 0.018844 | 0.018844 | 0.018844 | 0.0 | 0.05 Other | | 1.378 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 138 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170745 -215.06243 -215.06243 -32.703865 46.881085 35.940157 -180.93284 -215.06243 0 1170800 -215.06507 -215.06507 4.3493064 -8.6828044 11.593019 10.137705 -215.06507 0 1170900 -215.0652 -215.0652 0.63238413 0.5116269 0.15552611 1.2299994 -215.0652 0 1171000 -215.06521 -215.06521 0.046826253 -0.054938015 -0.096847616 0.29226439 -215.06521 0 1171100 -215.06521 -215.06521 -0.0027348404 0.062292246 0.0047671901 -0.075263957 -215.06521 0 1171200 -215.06521 -215.06521 -4.7217392e-05 0.00037890024 -0.0020053472 0.0014847948 -215.06521 0 1171300 -215.06521 -215.06521 -2.3027269e-06 1.0903665e-05 -4.6132135e-06 -1.3198633e-05 -215.06521 0 1171396 -215.06521 -215.06521 6.4124921e-08 1.2166973e-06 -5.0746883e-07 -5.1685372e-07 -215.06521 0 Loop time of 28.8591 on 1 procs for 651 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 = -215.062434239 -215.065206748 -215.065206748 Force two-norm initial, final = 0.604474 4.97488e-09 Force max component initial, final = 0.563408 3.78694e-09 Final line search alpha, max atom move = 1 3.78694e-09 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.802 | 25.802 | 25.802 | 0.0 | 89.41 Neigh | 1.2106 | 1.2106 | 1.2106 | 0.0 | 4.20 Comm | 0.55579 | 0.55579 | 0.55579 | 0.0 | 1.93 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.0018845 | 0.0018845 | 0.0018845 | 0.0 | 0.01 Other | | 1.288 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171396 -215.13245 -215.13245 -29.667087 28.597807 43.237208 -160.83628 -215.13245 0 1171400 -215.13381 -215.13381 48.927477 64.728275 7.1866996 74.867456 -215.13381 0 1171500 -215.13465 -215.13465 -2.4074904 -2.4256789 -2.1365819 -2.6602106 -215.13465 0 1171600 -215.1347 -215.1347 -0.13761193 -0.67381423 0.19510142 0.06587702 -215.1347 0 1171700 -215.1347 -215.1347 -0.0045283991 0.0025271016 0.00024329628 -0.016355595 -215.1347 0 1171800 -215.1347 -215.1347 -0.00051573243 -0.00060123951 -0.0006057439 -0.00034021386 -215.1347 0 1171900 -215.1347 -215.1347 -2.7558229e-06 -4.7342506e-05 3.730465e-05 1.7703872e-06 -215.1347 0 1172000 -215.1347 -215.1347 -9.9766727e-08 -1.5692074e-06 -2.2271859e-07 1.4926258e-06 -215.1347 0 1172100 -215.1347 -215.1347 -1.7820649e-09 -1.8455359e-08 -5.2685267e-08 6.5794432e-08 -215.1347 0 1172194 -215.1347 -215.1347 9.6263679e-10 8.7425718e-10 1.3816501e-09 6.3200312e-10 -215.1347 0 Loop time of 35.5006 on 1 procs for 798 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 = -215.132448408 -215.134698823 -215.134698823 Force two-norm initial, final = 0.536757 8.16114e-12 Force max component initial, final = 0.500712 4.30003e-12 Final line search alpha, max atom move = 1 4.30003e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.959 | 31.959 | 31.959 | 0.0 | 90.02 Neigh | 1.3283 | 1.3283 | 1.3283 | 0.0 | 3.74 Comm | 0.64492 | 0.64492 | 0.64492 | 0.0 | 1.82 Output | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.00 Modify | 0.0026007 | 0.0026007 | 0.0026007 | 0.0 | 0.01 Other | | 1.566 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172194 -215.19064 -215.19064 -24.109114 7.0526009 51.772658 -131.1526 -215.19064 0 1172200 -215.19161 -215.19161 -7.6989789 -19.903997 -7.6082592 4.4153198 -215.19161 0 1172300 -215.19214 -215.19214 -3.1182332 -1.0298082 -3.7388094 -4.5860819 -215.19214 0 1172400 -215.19218 -215.19218 0.30374629 -0.93281563 1.050714 0.79334047 -215.19218 0 1172500 -215.19219 -215.19219 -0.1498278 -0.18073107 0.17646221 -0.44521455 -215.19219 0 1172600 -215.19219 -215.19219 -0.030273341 -0.28320145 0.032283269 0.16009816 -215.19219 0 1172700 -215.19219 -215.19219 0.0011960801 -0.0014093976 0.00096123576 0.0040364022 -215.19219 0 1172800 -215.19219 -215.19219 0.00045364821 0.0008073802 -0.0017583695 0.0023119339 -215.19219 0 1172803 -215.19219 -215.19219 -0.00025485396 -0.00038178064 -0.00018655595 -0.0001962253 -215.19219 0 Loop time of 29.1849 on 1 procs for 609 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 = -215.190642188 -215.19219045 -215.19219045 Force two-norm initial, final = 0.448185 1.72997e-06 Force max component initial, final = 0.408218 1.18805e-06 Final line search alpha, max atom move = 1 1.18805e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.836 | 24.836 | 24.836 | 0.0 | 85.10 Neigh | 2.6382 | 2.6382 | 2.6382 | 0.0 | 9.04 Comm | 0.67169 | 0.67169 | 0.67169 | 0.0 | 2.30 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.0017612 | 0.0017612 | 0.0017612 | 0.0 | 0.01 Other | | 1.036 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 226 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172803 -215.23361 -215.23361 -17.625934 -16.565932 59.818864 -96.130735 -215.23361 0 1172900 -215.23447 -215.23447 -0.64501407 -1.9609534 0.14308789 -0.11717665 -215.23447 0 1173000 -215.23447 -215.23447 0.049675454 -0.045363342 0.052104346 0.14228536 -215.23447 0 1173100 -215.23447 -215.23447 0.060262746 -0.013133703 0.078120843 0.1158011 -215.23447 0 1173200 -215.23447 -215.23447 0.010019398 0.010081699 0.00089314068 0.019083354 -215.23447 0 1173300 -215.23447 -215.23447 0.00055758967 0.00051143619 0.00036430519 0.00079702761 -215.23447 0 1173400 -215.23447 -215.23447 1.6477283e-05 1.9576074e-05 1.2483225e-05 1.7372549e-05 -215.23447 0 1173500 -215.23447 -215.23447 5.4531264e-08 -6.6291875e-08 -2.9986963e-07 5.297553e-07 -215.23447 0 1173600 -215.23447 -215.23447 -1.0350536e-09 -4.0256891e-09 -3.8008543e-09 4.7213828e-09 -215.23447 0 1173700 -215.23447 -215.23447 -2.1740272e-10 -8.1837875e-10 3.2282778e-10 -1.5665718e-10 -215.23447 0 1173800 -215.23447 -215.23447 -2.3297778e-09 4.7684738e-10 -4.2153599e-09 -3.250821e-09 -215.23447 0 1173900 -215.23447 -215.23447 -1.3255865e-09 4.0700637e-11 1.6207733e-09 -5.6382333e-09 -215.23447 0 1173930 -215.23447 -215.23447 -1.3334739e-10 -9.7501792e-10 1.3936624e-09 -8.1868667e-10 -215.23447 0 Loop time of 48.9758 on 1 procs for 1127 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 = -215.233612739 -215.234473168 -215.234473168 Force two-norm initial, final = 0.362016 5.9698e-12 Force max component initial, final = 0.299163 4.33568e-12 Final line search alpha, max atom move = 1 4.33568e-12 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.686 | 45.686 | 45.686 | 0.0 | 93.28 Neigh | 0.74051 | 0.74051 | 0.74051 | 0.0 | 1.51 Comm | 0.80581 | 0.80581 | 0.80581 | 0.0 | 1.65 Output | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.00 Modify | 0.0038857 | 0.0038857 | 0.0038857 | 0.0 | 0.01 Other | | 1.739 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74938 ave 74938 max 74938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74938 Ave neighs/atom = 646.017 Neighbor list builds = 57 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173930 -215.2595 -215.2595 -10.473702 -40.951006 66.654992 -57.125091 -215.2595 0 1174000 -215.25983 -215.25983 2.404412 5.4309301 3.2092265 -1.4269207 -215.25983 0 1174100 -215.25984 -215.25984 0.40246184 0.74975663 0.59251518 -0.13488629 -215.25984 0 1174200 -215.25984 -215.25984 0.80199681 0.37029469 0.5925568 1.4431389 -215.25984 0 1174300 -215.25984 -215.25984 0.070479106 0.13413702 0.12341659 -0.046116294 -215.25984 0 1174400 -215.25984 -215.25984 -0.015949796 -0.062670143 0.038568244 -0.023747488 -215.25984 0 1174500 -215.25984 -215.25984 -0.0036714493 0.01080835 -0.01158483 -0.010237868 -215.25984 0 1174600 -215.25984 -215.25984 0.00030166414 -0.00064917582 0.00085885917 0.00069530907 -215.25984 0 1174700 -215.25984 -215.25984 2.5980293e-07 2.2516913e-07 1.1056054e-06 -5.5136569e-07 -215.25984 0 1174709 -215.25984 -215.25984 -2.7353014e-08 5.8534203e-08 -1.1006267e-07 -3.0530575e-08 -215.25984 0 Loop time of 34.0525 on 1 procs for 779 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 = -215.259495375 -215.25984309 -215.25984309 Force two-norm initial, final = 0.304007 4.31693e-10 Force max component initial, final = 0.20741 3.42363e-10 Final line search alpha, max atom move = 1 3.42363e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.534 | 31.534 | 31.534 | 0.0 | 92.60 Neigh | 0.52995 | 0.52995 | 0.52995 | 0.0 | 1.56 Comm | 0.55047 | 0.55047 | 0.55047 | 0.0 | 1.62 Output | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.00 Modify | 0.039281 | 0.039281 | 0.039281 | 0.0 | 0.12 Other | | 1.398 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74950 ave 74950 max 74950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74950 Ave neighs/atom = 646.121 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 : 1174709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174709 -215.26833 -215.26833 -3.4478288 -62.27888 70.937139 -19.001745 -215.26833 0 1174800 -215.26843 -215.26843 -0.37938297 0.59928805 -1.2119848 -0.52545213 -215.26843 0 1174900 -215.26843 -215.26843 -0.19772087 -0.19023536 -0.28617674 -0.11675052 -215.26843 0 1175000 -215.26843 -215.26843 -0.00040622814 0.00011991993 0.00041964886 -0.0017582532 -215.26843 0 1175064 -215.26843 -215.26843 -4.5452042e-06 -5.5227703e-06 2.0303631e-05 -2.8416473e-05 -215.26843 0 Loop time of 15.4691 on 1 procs for 355 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 = -215.268325788 -215.26843006 -215.26843006 Force two-norm initial, final = 0.29997 6.69831e-07 Force max component initial, final = 0.22072 1.61481e-07 Final line search alpha, max atom move = 0.5 8.07406e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.252 | 14.252 | 14.252 | 0.0 | 92.13 Neigh | 0.21524 | 0.21524 | 0.21524 | 0.0 | 1.39 Comm | 0.29723 | 0.29723 | 0.29723 | 0.0 | 1.92 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.01 Other | | 0.7038 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 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 : 1175064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175064 -215.26206 -215.26206 3.083998 -79.652918 73.604733 15.30018 -215.26206 0 1175100 -215.26216 -215.26216 0.32355959 2.269128 0.51436239 -1.8128116 -215.26216 0 1175200 -215.26216 -215.26216 0.094885907 -0.12489113 0.076321728 0.33322713 -215.26216 0 1175300 -215.26216 -215.26216 -0.14530836 -0.16584301 -0.11251187 -0.15757019 -215.26216 0 1175400 -215.26216 -215.26216 0.032662543 0.0094347122 -0.094386114 0.18293903 -215.26216 0 1175500 -215.26217 -215.26217 -0.049283172 -0.055164327 -0.05931056 -0.033374628 -215.26217 0 1175600 -215.26217 -215.26217 -0.053798099 -0.070451571 -0.045785398 -0.045157329 -215.26217 0 1175700 -215.26217 -215.26217 -0.03725021 -0.02354606 -0.037979103 -0.050225467 -215.26217 0 1175800 -215.26217 -215.26217 -0.0040743075 -0.0073768201 8.6402598e-05 -0.0049325049 -215.26217 0 1175900 -215.26217 -215.26217 -5.9826498e-08 1.1564379e-06 -3.6924946e-06 2.3565773e-06 -215.26217 0 1175922 -215.26217 -215.26217 1.0772712e-06 -9.4786425e-08 5.1615556e-06 -1.8349556e-06 -215.26217 0 Loop time of 37.0717 on 1 procs for 858 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.262055535 -215.262165041 -215.262165041 Force two-norm initial, final = 0.34099 1.97669e-08 Force max component initial, final = 0.247834 1.60547e-08 Final line search alpha, max atom move = 1 1.60547e-08 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.646 | 34.646 | 34.646 | 0.0 | 93.46 Neigh | 0.23695 | 0.23695 | 0.23695 | 0.0 | 0.64 Comm | 0.72152 | 0.72152 | 0.72152 | 0.0 | 1.95 Output | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.00 Modify | 0.0024748 | 0.0024748 | 0.0024748 | 0.0 | 0.01 Other | | 1.465 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74810 ave 74810 max 74810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74810 Ave neighs/atom = 644.914 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 : 1175922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175922 -215.24407 -215.24407 7.6347921 -89.902961 71.368674 41.438664 -215.24407 0 1176000 -215.24432 -215.24432 -0.027729688 -0.15604273 -0.073950856 0.14680452 -215.24432 0 1176100 -215.24432 -215.24432 -0.092572485 -0.093663417 -0.18692514 0.0028711063 -215.24432 0 1176200 -215.24432 -215.24432 -0.25316012 -0.16395092 -0.33817773 -0.25735173 -215.24432 0 1176300 -215.24432 -215.24432 -0.070928543 -0.081263671 -0.024887302 -0.10663465 -215.24432 0 1176400 -215.24432 -215.24432 0.0058690236 0.011301887 0.0057813647 0.00052381957 -215.24432 0 1176500 -215.24432 -215.24432 -5.7699021e-05 -0.0011928518 0.00037508446 0.00064467024 -215.24432 0 1176520 -215.24432 -215.24432 5.4958888e-06 0.00022148759 -2.131312e-05 -0.0001836868 -215.24432 0 Loop time of 26.1524 on 1 procs for 598 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 = -215.244074541 -215.244321946 -215.244321946 Force two-norm initial, final = 0.380793 9.00288e-07 Force max component initial, final = 0.279731 6.89459e-07 Final line search alpha, max atom move = 1 6.89459e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.938 | 23.938 | 23.938 | 0.0 | 91.53 Neigh | 0.62623 | 0.62623 | 0.62623 | 0.0 | 2.39 Comm | 0.37693 | 0.37693 | 0.37693 | 0.0 | 1.44 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.00 Modify | 0.0016756 | 0.0016756 | 0.0016756 | 0.0 | 0.01 Other | | 1.21 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74474 ave 74474 max 74474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74474 Ave neighs/atom = 642.017 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 : 1176520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176520 -215.21848 -215.21848 10.811699 -94.077147 67.143204 59.36904 -215.21848 0 1176600 -215.21887 -215.21887 -0.2595138 0.71853981 -1.2911188 -0.20596246 -215.21887 0 1176700 -215.21888 -215.21888 0.0770134 -0.38136667 0.41049112 0.20191574 -215.21888 0 1176800 -215.21888 -215.21888 0.16018009 0.24208535 0.03259808 0.20585683 -215.21888 0 1176900 -215.21888 -215.21888 -0.059114776 -0.040868438 -0.0521187 -0.084357189 -215.21888 0 1177000 -215.21888 -215.21888 -0.0042122706 -0.0032089959 -0.0049785951 -0.0044492207 -215.21888 0 1177049 -215.21888 -215.21888 4.5591726e-05 7.8941144e-06 3.1995378e-05 9.6885684e-05 -215.21888 0 Loop time of 23.2893 on 1 procs for 529 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 = -215.218479499 -215.21887771 -215.21887771 Force two-norm initial, final = 0.406318 4.86523e-07 Force max component initial, final = 0.292732 3.0144e-07 Final line search alpha, max atom move = 1 3.0144e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.549 | 21.549 | 21.549 | 0.0 | 92.53 Neigh | 0.63268 | 0.63268 | 0.63268 | 0.0 | 2.72 Comm | 0.44146 | 0.44146 | 0.44146 | 0.0 | 1.90 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.00 Modify | 0.0015419 | 0.0015419 | 0.0015419 | 0.0 | 0.01 Other | | 0.6646 | | | 2.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74382 ave 74382 max 74382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74382 Ave neighs/atom = 641.224 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 : 1177049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177049 -215.18945 -215.18945 12.125502 -91.116439 60.331988 67.160958 -215.18945 0 1177100 -215.18986 -215.18986 -1.2447396 0.042874515 0.71783693 -4.4949301 -215.18986 0 1177200 -215.18991 -215.18991 -2.2938154 -4.46105 -1.9679821 -0.45241411 -215.18991 0 1177300 -215.18991 -215.18991 0.048150283 0.070800205 -0.017792098 0.091442743 -215.18991 0 1177400 -215.18991 -215.18991 -0.034820973 -0.064413048 -0.14048099 0.10043112 -215.18991 0 1177500 -215.18991 -215.18991 -0.00036503253 -0.0043217768 0.0063879334 -0.0031612542 -215.18991 0 1177600 -215.18991 -215.18991 -0.00012755876 -0.0014364241 0.0023661529 -0.0013124051 -215.18991 0 1177687 -215.18991 -215.18991 4.9993946e-05 9.174759e-05 6.5820857e-05 -7.5866091e-06 -215.18991 0 Loop time of 28.6881 on 1 procs for 638 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 = -215.189445411 -215.189914302 -215.189914302 Force two-norm initial, final = 0.401771 3.5761e-07 Force max component initial, final = 0.283539 2.85632e-07 Final line search alpha, max atom move = 1 2.85632e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.877 | 25.877 | 25.877 | 0.0 | 90.20 Neigh | 1.2402 | 1.2402 | 1.2402 | 0.0 | 4.32 Comm | 0.62706 | 0.62706 | 0.62706 | 0.0 | 2.19 Output | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.00 Modify | 0.0031576 | 0.0031576 | 0.0031576 | 0.0 | 0.01 Other | | 0.9399 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74198 ave 74198 max 74198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74198 Ave neighs/atom = 639.638 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177687 -215.16068 -215.16068 12.788351 -81.141074 51.824307 67.681819 -215.16068 0 1177700 -215.16105 -215.16105 -9.885457 -5.4818511 -11.775913 -12.398607 -215.16105 0 1177800 -215.16112 -215.16112 -0.75531768 -0.85231059 -1.6221556 0.20851318 -215.16112 0 1177900 -215.16112 -215.16112 -0.11777832 -0.25114515 0.072174907 -0.17436471 -215.16112 0 1178000 -215.16112 -215.16112 -0.049062884 0.097213141 -0.14562882 -0.098772969 -215.16112 0 1178100 -215.16112 -215.16112 -0.02393966 0.017116141 -0.060494084 -0.028441038 -215.16112 0 1178200 -215.16112 -215.16112 -0.0040191059 -0.0042026302 -0.0090140344 0.0011593468 -215.16112 0 1178224 -215.16112 -215.16112 -0.00060930144 -0.00067472883 -0.00048619597 -0.00066697953 -215.16112 0 Loop time of 22.498 on 1 procs for 537 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 = -215.160680089 -215.161124648 -215.161124648 Force two-norm initial, final = 0.369074 4.15272e-06 Force max component initial, final = 0.252516 2.10065e-06 Final line search alpha, max atom move = 1 2.10065e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.639 | 20.639 | 20.639 | 0.0 | 91.74 Neigh | 0.56037 | 0.56037 | 0.56037 | 0.0 | 2.49 Comm | 0.37961 | 0.37961 | 0.37961 | 0.0 | 1.69 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.0014327 | 0.0014327 | 0.0014327 | 0.0 | 0.01 Other | | 0.9169 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74166 ave 74166 max 74166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74166 Ave neighs/atom = 639.362 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 : 1178224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178224 -215.13531 -215.13531 11.081555 -67.905174 41.195589 59.95425 -215.13531 0 1178300 -215.13564 -215.13564 1.5695913 0.24090509 2.3760371 2.0918316 -215.13564 0 1178400 -215.13565 -215.13565 -0.045645009 -0.079826765 -0.020174429 -0.036933832 -215.13565 0 1178500 -215.13565 -215.13565 -0.035004214 -0.014416482 -0.052170774 -0.038425386 -215.13565 0 1178600 -215.13565 -215.13565 -0.00037427006 -4.5552073e-05 0.00086986999 -0.0019471281 -215.13565 0 1178700 -215.13565 -215.13565 -4.8895068e-06 -9.0533446e-06 -1.7080129e-06 -3.907163e-06 -215.13565 0 1178800 -215.13565 -215.13565 -4.3101234e-08 -5.5359612e-08 -4.9446867e-08 -2.4497223e-08 -215.13565 0 1178900 -215.13565 -215.13565 8.1488555e-09 3.6076597e-09 4.0481134e-09 1.6790793e-08 -215.13565 0 1178991 -215.13565 -215.13565 2.1607243e-10 4.8480702e-10 3.1104697e-10 -1.4763669e-10 -215.13565 0 Loop time of 31.3435 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.135307335 -215.135646174 -215.135646174 Force two-norm initial, final = 0.312323 2.16654e-12 Force max component initial, final = 0.211342 1.50938e-12 Final line search alpha, max atom move = 1 1.50938e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.101 | 29.101 | 29.101 | 0.0 | 92.85 Neigh | 0.39874 | 0.39874 | 0.39874 | 0.0 | 1.27 Comm | 0.41101 | 0.41101 | 0.41101 | 0.0 | 1.31 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.00 Modify | 0.0020807 | 0.0020807 | 0.0020807 | 0.0 | 0.01 Other | | 1.43 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178991 -215.11569 -215.11569 8.4700979 -50.728366 29.763205 46.375454 -215.11569 0 1179000 -215.11585 -215.11585 -7.7747396 -15.371639 5.3596276 -13.312208 -215.11585 0 1179100 -215.11589 -215.11589 -0.13197651 -0.16257349 -0.075381004 -0.15797503 -215.11589 0 1179200 -215.11589 -215.11589 -0.037913123 -0.04222241 -0.0045671154 -0.066949843 -215.11589 0 1179300 -215.11589 -215.11589 -0.01355726 -0.0096362073 -0.021508418 -0.0095271542 -215.11589 0 1179400 -215.11589 -215.11589 0.0009209805 -0.014025393 0.010894636 0.0058936985 -215.11589 0 1179500 -215.11589 -215.11589 2.1336134e-05 3.2953422e-05 6.97916e-06 2.4075819e-05 -215.11589 0 1179600 -215.11589 -215.11589 2.0870325e-07 4.0645248e-06 9.963629e-08 -3.5380513e-06 -215.11589 0 1179700 -215.11589 -215.11589 -1.20967e-09 -3.5258949e-09 6.3980965e-09 -6.5012115e-09 -215.11589 0 1179800 -215.11589 -215.11589 1.949548e-08 7.4813739e-09 2.6146061e-08 2.4859004e-08 -215.11589 0 1179862 -215.11589 -215.11589 4.8959246e-09 9.7106667e-09 2.6861952e-09 2.290912e-09 -215.11589 0 Loop time of 35.4733 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.115689089 -215.115890702 -215.115890702 Force two-norm initial, final = 0.235214 3.22241e-11 Force max component initial, final = 0.157894 3.02323e-11 Final line search alpha, max atom move = 1 3.02323e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.906 | 32.906 | 32.906 | 0.0 | 92.76 Neigh | 0.30957 | 0.30957 | 0.30957 | 0.0 | 0.87 Comm | 0.59684 | 0.59684 | 0.59684 | 0.0 | 1.68 Output | 0.016818 | 0.016818 | 0.016818 | 0.0 | 0.05 Modify | 0.0023086 | 0.0023086 | 0.0023086 | 0.0 | 0.01 Other | | 1.641 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74170 ave 74170 max 74170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74170 Ave neighs/atom = 639.397 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179862 -215.10344 -215.10344 5.2724996 -31.098781 18.12332 28.792959 -215.10344 0 1179900 -215.10351 -215.10351 0.13612321 1.2223919 -0.62417438 -0.18984793 -215.10351 0 1180000 -215.10352 -215.10352 0.015752248 -0.014486843 0.11705519 -0.055311607 -215.10352 0 1180100 -215.10352 -215.10352 0.18548823 0.29427463 0.30495831 -0.042768243 -215.10352 0 1180200 -215.10352 -215.10352 0.11888052 0.1437795 0.066867936 0.14599412 -215.10352 0 1180300 -215.10352 -215.10352 0.00073116417 0.00028730476 0.0006632418 0.0012429459 -215.10352 0 1180400 -215.10352 -215.10352 0.00010070055 1.899467e-05 0.00020376538 7.9341612e-05 -215.10352 0 1180500 -215.10352 -215.10352 6.168181e-05 0.0004389207 -0.00010390502 -0.00014997025 -215.10352 0 1180600 -215.10352 -215.10352 5.0235358e-07 -1.5710131e-05 -1.2855988e-05 3.007318e-05 -215.10352 0 1180656 -215.10352 -215.10352 3.9961753e-09 4.1837708e-08 -3.1899612e-08 2.0504297e-09 -215.10352 0 Loop time of 32.2645 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.10343737 -215.103517333 -215.103517333 Force two-norm initial, final = 0.144832 1.65487e-10 Force max component initial, final = 0.0968014 1.30248e-10 Final line search alpha, max atom move = 1 1.30248e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.148 | 30.148 | 30.148 | 0.0 | 93.44 Neigh | 0.28062 | 0.28062 | 0.28062 | 0.0 | 0.87 Comm | 0.51071 | 0.51071 | 0.51071 | 0.0 | 1.58 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.00 Modify | 0.0021224 | 0.0021224 | 0.0021224 | 0.0 | 0.01 Other | | 1.323 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 1180656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180656 -215.09951 -215.09951 1.8207452 -9.914705 5.5067012 9.8702393 -215.09951 0 1180700 -215.09952 -215.09952 0.23071356 0.21975693 0.083641678 0.38874207 -215.09952 0 1180800 -215.09952 -215.09952 -0.20241123 -0.072875384 -0.40581775 -0.12854056 -215.09952 0 1180900 -215.09952 -215.09952 -0.049749277 0.034539111 -0.21778895 0.034002005 -215.09952 0 1181000 -215.09952 -215.09952 0.00049461494 0.029028866 -0.013494075 -0.014050947 -215.09952 0 1181100 -215.09952 -215.09952 -4.3565867e-05 -1.84261e-05 -0.00031564779 0.00020337629 -215.09952 0 1181200 -215.09952 -215.09952 -0.00059982744 -0.00051997597 -0.00091773642 -0.00036176994 -215.09952 0 1181300 -215.09952 -215.09952 -4.1943879e-08 7.366006e-07 4.1271305e-07 -1.2751453e-06 -215.09952 0 1181400 -215.09952 -215.09952 7.2988626e-07 6.9563919e-07 6.3686537e-07 8.5715423e-07 -215.09952 0 1181438 -215.09952 -215.09952 -4.0447988e-09 7.5983904e-10 -2.9138235e-09 -9.9804118e-09 -215.09952 0 Loop time of 31.6027 on 1 procs for 782 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 = -215.099505164 -215.099516304 -215.099516304 Force two-norm initial, final = 0.0473792 1.05849e-10 Force max component initial, final = 0.0308627 3.10667e-11 Final line search alpha, max atom move = 0.5 1.55334e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.714 | 29.714 | 29.714 | 0.0 | 94.02 Neigh | 0.10619 | 0.10619 | 0.10619 | 0.0 | 0.34 Comm | 0.4587 | 0.4587 | 0.4587 | 0.0 | 1.45 Output | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.00 Modify | 0.002141 | 0.002141 | 0.002141 | 0.0 | 0.01 Other | | 1.321 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74182 ave 74182 max 74182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74182 Ave neighs/atom = 639.5 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 : 1181438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181438 -215.10416 -215.10416 -2.5630309 10.826802 -6.8201268 -11.695768 -215.10416 0 1181500 -215.10417 -215.10417 -0.82064457 -1.1619735 -0.70854139 -0.5914188 -215.10417 0 1181600 -215.10417 -215.10417 0.06919779 0.050003706 0.039253988 0.11833568 -215.10417 0 1181700 -215.10417 -215.10417 0.1030174 0.078011191 0.10048256 0.13055845 -215.10417 0 1181800 -215.10417 -215.10417 0.0015912951 -0.011883463 0.0073758116 0.0092815369 -215.10417 0 1181900 -215.10417 -215.10417 0.019232933 -0.001988758 0.020443662 0.039243895 -215.10417 0 1182000 -215.10417 -215.10417 4.5491049e-05 0.00011634408 0.00011330127 -9.3172207e-05 -215.10417 0 1182100 -215.10417 -215.10417 6.3374151e-07 1.7550329e-06 -6.1353721e-07 7.597288e-07 -215.10417 0 1182200 -215.10417 -215.10417 1.0242848e-07 -1.6018383e-07 -7.0604866e-08 5.3807412e-07 -215.10417 0 1182224 -215.10417 -215.10417 1.5409912e-10 5.9899114e-09 3.7512991e-09 -9.2789131e-09 -215.10417 0 Loop time of 31.8274 on 1 procs for 786 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 = -215.104156089 -215.104170003 -215.104170003 Force two-norm initial, final = 0.0545787 1.38137e-10 Force max component initial, final = 0.0364072 2.88843e-11 Final line search alpha, max atom move = 0.5 1.44422e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.956 | 29.956 | 29.956 | 0.0 | 94.12 Neigh | 0.16679 | 0.16679 | 0.16679 | 0.0 | 0.52 Comm | 0.44297 | 0.44297 | 0.44297 | 0.0 | 1.39 Output | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.00 Modify | 0.0021789 | 0.0021789 | 0.0021789 | 0.0 | 0.01 Other | | 1.259 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74166 ave 74166 max 74166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74166 Ave neighs/atom = 639.362 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 : 1182224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182224 -215.11706 -215.11706 -5.747103 31.903713 -18.816118 -30.328904 -215.11706 0 1182300 -215.11714 -215.11714 -0.055349156 -0.86900621 1.5590897 -0.856131 -215.11714 0 1182400 -215.11714 -215.11714 0.32247174 0.24489607 0.06990087 0.65261827 -215.11714 0 1182500 -215.11714 -215.11714 -0.016589312 -0.021694655 0.0079262791 -0.035999561 -215.11714 0 1182600 -215.11714 -215.11714 -0.0038034844 -0.0030741904 -0.0043789754 -0.0039572873 -215.11714 0 1182656 -215.11714 -215.11714 -0.00021968679 -0.00057074077 -0.00060843801 0.0005201184 -215.11714 0 Loop time of 17.6376 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.117057237 -215.117143132 -215.117143132 Force two-norm initial, final = 0.1504 3.07887e-06 Force max component initial, final = 0.09931 1.89402e-06 Final line search alpha, max atom move = 1 1.89402e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.465 | 16.465 | 16.465 | 0.0 | 93.35 Neigh | 0.18313 | 0.18313 | 0.18313 | 0.0 | 1.04 Comm | 0.14312 | 0.14312 | 0.14312 | 0.0 | 0.81 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.042043 | 0.042043 | 0.042043 | 0.0 | 0.24 Other | | 0.8045 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 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 : 1182656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182656 -215.13717 -215.13717 -8.6446675 50.752603 -30.210216 -46.47639 -215.13717 0 1182700 -215.13736 -215.13736 2.508901 -1.6919201 -0.83724071 10.055864 -215.13736 0 1182800 -215.13737 -215.13737 -0.0016472563 -0.58833515 0.9136173 -0.33022391 -215.13737 0 1182900 -215.13738 -215.13738 0.13485983 0.21617991 -0.10955281 0.29795239 -215.13738 0 1183000 -215.13738 -215.13738 0.36046877 0.11739444 0.23952413 0.72448774 -215.13738 0 1183100 -215.13738 -215.13738 0.0025475839 -0.013219579 0.0028276731 0.018034658 -215.13738 0 1183154 -215.13738 -215.13738 0.0049600184 0.014894862 0.0040185301 -0.0040333372 -215.13738 0 Loop time of 20.6381 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 = -215.137171942 -215.137378536 -215.137378536 Force two-norm initial, final = 0.23603 5.35749e-05 Force max component initial, final = 0.157977 4.63513e-05 Final line search alpha, max atom move = 1 4.63513e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.873 | 18.873 | 18.873 | 0.0 | 91.45 Neigh | 0.46706 | 0.46706 | 0.46706 | 0.0 | 2.26 Comm | 0.39942 | 0.39942 | 0.39942 | 0.0 | 1.94 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.021752 | 0.021752 | 0.021752 | 0.0 | 0.11 Other | | 0.8766 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74190 ave 74190 max 74190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74190 Ave neighs/atom = 639.569 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 : 1183154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183154 -215.16283 -215.16283 -11.256997 67.205981 -41.473341 -59.503631 -215.16283 0 1183200 -215.16315 -215.16315 0.3838312 -3.7510851 2.0268998 2.8756789 -215.16315 0 1183300 -215.16317 -215.16317 0.033136284 -0.015102807 0.05711618 0.057395478 -215.16317 0 1183400 -215.16317 -215.16317 0.0042019547 0.017949735 0.0072232014 -0.012567073 -215.16317 0 1183500 -215.16317 -215.16317 0.0073228295 0.022389873 -0.012177714 0.011756329 -215.16317 0 1183600 -215.16317 -215.16317 6.5993297e-06 1.5067098e-06 6.8400016e-06 1.1451278e-05 -215.16317 0 1183700 -215.16317 -215.16317 1.1622833e-06 6.2708855e-07 5.7084171e-07 2.2889196e-06 -215.16317 0 1183715 -215.16317 -215.16317 -1.7420677e-05 -2.0118834e-05 2.5447835e-06 -3.4687981e-05 -215.16317 0 Loop time of 23.0355 on 1 procs for 561 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.16282821 -215.163168484 -215.163168484 Force two-norm initial, final = 0.310319 1.25216e-07 Force max component initial, final = 0.209179 1.07977e-07 Final line search alpha, max atom move = 1 1.07977e-07 Iterations, force evaluations = 561 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.382 | 21.382 | 21.382 | 0.0 | 92.82 Neigh | 0.45867 | 0.45867 | 0.45867 | 0.0 | 1.99 Comm | 0.2993 | 0.2993 | 0.2993 | 0.0 | 1.30 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.0015774 | 0.0015774 | 0.0015774 | 0.0 | 0.01 Other | | 0.8932 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74118 ave 74118 max 74118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74118 Ave neighs/atom = 638.948 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 : 1183715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183715 -215.19161 -215.19161 -12.221511 80.340775 -51.267161 -65.738149 -215.19161 0 1183800 -215.19204 -215.19204 0.1433454 0.28505038 -0.10451294 0.24949875 -215.19204 0 1183900 -215.19204 -215.19204 -0.21619651 -0.46265785 -0.087268335 -0.098663339 -215.19204 0 1184000 -215.19204 -215.19204 0.055140749 0.10041059 -0.058548506 0.12356016 -215.19204 0 1184100 -215.19204 -215.19204 0.015526633 -0.000462152 0.031790723 0.015251329 -215.19204 0 1184185 -215.19204 -215.19204 -2.1397554e-06 4.4813991e-05 -3.9275796e-05 -1.1957462e-05 -215.19204 0 Loop time of 19.3252 on 1 procs for 470 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.19160631 -215.19204246 -215.19204246 Force two-norm initial, final = 0.36305 2.09851e-07 Force max component initial, final = 0.250043 1.39417e-07 Final line search alpha, max atom move = 1 1.39417e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.863 | 17.863 | 17.863 | 0.0 | 92.43 Neigh | 0.35417 | 0.35417 | 0.35417 | 0.0 | 1.83 Comm | 0.32499 | 0.32499 | 0.32499 | 0.0 | 1.68 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.00 Modify | 0.017649 | 0.017649 | 0.017649 | 0.0 | 0.09 Other | | 0.7655 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74126 ave 74126 max 74126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74126 Ave neighs/atom = 639.017 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 : 1184185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184185 -215.22038 -215.22038 -12.070273 88.712609 -59.78074 -65.142689 -215.22038 0 1184200 -215.22077 -215.22077 0.47800669 -0.45871725 13.294846 -11.402109 -215.22077 0 1184300 -215.22083 -215.22083 -1.2077209 -0.72790725 -2.089148 -0.8061075 -215.22083 0 1184400 -215.22084 -215.22084 0.14488059 0.24629038 0.77402658 -0.58567518 -215.22084 0 1184500 -215.22084 -215.22084 -0.74000588 -0.67361823 -1.0650507 -0.48134868 -215.22084 0 1184600 -215.22084 -215.22084 -0.037029898 -0.051117524 -0.030165506 -0.029806665 -215.22084 0 1184700 -215.22084 -215.22084 -0.041025008 -0.039553075 -0.035516843 -0.048005107 -215.22084 0 1184800 -215.22084 -215.22084 -0.006200038 -0.0067686565 0.0040816833 -0.015913141 -215.22084 0 1184900 -215.22084 -215.22084 -0.00017641798 0.0062500971 -0.0083876248 0.0016082737 -215.22084 0 1185000 -215.22084 -215.22084 6.4850788e-07 2.9756977e-06 6.0991454e-06 -7.1293195e-06 -215.22084 0 1185100 -215.22084 -215.22084 -2.2127525e-08 7.9083183e-08 1.0239949e-07 -2.4786525e-07 -215.22084 0 1185200 -215.22084 -215.22084 -1.4265755e-09 -1.3045211e-09 -6.1794255e-10 -2.357263e-09 -215.22084 0 1185235 -215.22084 -215.22084 5.4297126e-11 -8.274812e-09 1.6598013e-09 6.7779021e-09 -215.22084 0 Loop time of 43.0061 on 1 procs for 1050 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.220383149 -215.220837802 -215.220837802 Force two-norm initial, final = 0.392277 3.42214e-11 Force max component initial, final = 0.276077 2.57398e-11 Final line search alpha, max atom move = 1 2.57398e-11 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.122 | 40.122 | 40.122 | 0.0 | 93.29 Neigh | 0.53661 | 0.53661 | 0.53661 | 0.0 | 1.25 Comm | 0.71672 | 0.71672 | 0.71672 | 0.0 | 1.67 Output | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.00 Modify | 0.0029588 | 0.0029588 | 0.0029588 | 0.0 | 0.01 Other | | 1.628 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74334 ave 74334 max 74334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74334 Ave neighs/atom = 640.81 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 : 1185235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185235 -215.24543 -215.24543 -10.409546 91.588887 -66.340674 -56.47685 -215.24543 0 1185300 -215.24579 -215.24579 -7.282293 -8.4497543 -9.3665485 -4.0305761 -215.24579 0 1185400 -215.24581 -215.24581 0.55233367 0.9415042 0.79360065 -0.078103841 -215.24581 0 1185500 -215.24581 -215.24581 0.098984994 -0.024740097 0.22920407 0.092491013 -215.24581 0 1185600 -215.24581 -215.24581 -0.054654055 -0.047088269 -0.03559991 -0.081273984 -215.24581 0 1185700 -215.24581 -215.24581 -0.00056609091 -0.0008613188 -0.00094825183 0.0001112979 -215.24581 0 1185800 -215.24581 -215.24581 -0.0002485874 -0.00045954537 1.1622355e-05 -0.0002978392 -215.24581 0 1185900 -215.24581 -215.24581 -1.5510322e-07 5.3612885e-07 2.2329925e-08 -1.0237684e-06 -215.24581 0 1186000 -215.24581 -215.24581 3.8047936e-09 4.2980583e-08 -4.2004496e-09 -2.7365753e-08 -215.24581 0 1186098 -215.24581 -215.24581 -4.9221191e-11 -4.4259209e-09 1.6067601e-09 2.6714972e-09 -215.24581 0 Loop time of 35.6577 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.245432482 -215.245809628 -215.245809628 Force two-norm initial, final = 0.395236 1.81583e-11 Force max component initial, final = 0.285006 1.37661e-11 Final line search alpha, max atom move = 1 1.37661e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.833 | 32.833 | 32.833 | 0.0 | 92.08 Neigh | 0.79555 | 0.79555 | 0.79555 | 0.0 | 2.23 Comm | 0.57722 | 0.57722 | 0.57722 | 0.0 | 1.62 Output | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.00 Modify | 0.0023689 | 0.0023689 | 0.0023689 | 0.0 | 0.01 Other | | 1.449 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74658 ave 74658 max 74658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74658 Ave neighs/atom = 643.603 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186098 -215.26264 -215.26264 -7.1407203 87.997597 -70.654405 -38.765352 -215.26264 0 1186100 -215.26274 -215.26274 -4.5804732 -3.9026281 -6.1576327 -3.6811588 -215.26274 0 1186200 -215.26287 -215.26287 -0.040280582 -0.23715741 0.066063999 0.050251662 -215.26287 0 1186300 -215.26287 -215.26287 0.0033501836 0.086060483 -0.035463074 -0.040546859 -215.26287 0 1186400 -215.26287 -215.26287 -0.034261116 -0.0227533 -0.047110048 -0.03292 -215.26287 0 1186500 -215.26287 -215.26287 0.00013151696 -0.00012274096 0.00027110652 0.00024618533 -215.26287 0 1186600 -215.26287 -215.26287 1.2263959e-09 2.0905677e-08 7.2844247e-09 -2.4510914e-08 -215.26287 0 1186700 -215.26287 -215.26287 -5.7221213e-12 1.0171283e-08 -6.7602413e-09 -3.4282085e-09 -215.26287 0 1186800 -215.26287 -215.26287 -1.263147e-09 -8.4340676e-10 -8.2967126e-10 -2.1163631e-09 -215.26287 0 1186843 -215.26287 -215.26287 1.9041188e-10 -1.962773e-10 -8.0547443e-11 8.4806038e-10 -215.26287 0 Loop time of 30.2607 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.262641488 -215.262871853 -215.262871853 Force two-norm initial, final = 0.37225 3.55588e-12 Force max component initial, final = 0.273813 2.63901e-12 Final line search alpha, max atom move = 1 2.63901e-12 Iterations, force evaluations = 745 1489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.057 | 28.057 | 28.057 | 0.0 | 92.72 Neigh | 0.33264 | 0.33264 | 0.33264 | 0.0 | 1.10 Comm | 0.52927 | 0.52927 | 0.52927 | 0.0 | 1.75 Output | 0.016767 | 0.016767 | 0.016767 | 0.0 | 0.06 Modify | 0.0019898 | 0.0019898 | 0.0019898 | 0.0 | 0.01 Other | | 1.323 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 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 : 1186843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186843 -215.26798 -215.26798 -2.409887 77.924842 -72.769473 -12.38503 -215.26798 0 1186900 -215.26808 -215.26808 -1.031006 -1.354103 -1.1243717 -0.61454331 -215.26808 0 1187000 -215.26808 -215.26808 -0.01197396 -0.0552639 0.041287355 -0.021945336 -215.26808 0 1187100 -215.26808 -215.26808 -0.0055269154 -0.062903499 0.044410458 0.0019122952 -215.26808 0 1187200 -215.26808 -215.26808 -0.00013458679 -0.0020835042 0.0015397816 0.00013996227 -215.26808 0 1187300 -215.26808 -215.26808 -1.3636749e-05 -1.3541673e-05 -1.2171779e-05 -1.5196795e-05 -215.26808 0 1187400 -215.26808 -215.26808 8.8533391e-08 6.5270787e-07 -1.380782e-07 -2.4902949e-07 -215.26808 0 1187500 -215.26808 -215.26808 -4.2748356e-09 -1.3327945e-08 1.1540689e-09 -6.5063117e-10 -215.26808 0 1187600 -215.26808 -215.26808 6.4098934e-09 -3.9719703e-09 2.6806747e-08 -3.6050965e-09 -215.26808 0 1187681 -215.26808 -215.26808 -5.7705166e-10 4.6233364e-10 -2.169134e-09 -2.4354582e-11 -215.26808 0 Loop time of 33.8851 on 1 procs for 838 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.267981009 -215.268082176 -215.268082176 Force two-norm initial, final = 0.334126 6.92951e-12 Force max component initial, final = 0.24246 6.7513e-12 Final line search alpha, max atom move = 1 6.7513e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.974 | 31.974 | 31.974 | 0.0 | 94.36 Neigh | 0.097178 | 0.097178 | 0.097178 | 0.0 | 0.29 Comm | 0.61138 | 0.61138 | 0.61138 | 0.0 | 1.80 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.039037 | 0.039037 | 0.039037 | 0.0 | 0.12 Other | | 1.163 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 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 : 1187681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187681 -215.25813 -215.25813 4.2720529 61.879523 -71.383047 22.319683 -215.25813 0 1187700 -215.25824 -215.25824 -3.7220583 -2.8561464 -2.1708291 -6.1391993 -215.25824 0 1187800 -215.25825 -215.25825 0.079059242 0.066978093 -0.062807673 0.2330073 -215.25825 0 1187900 -215.25825 -215.25825 -0.0019337736 0.026562971 0.0056769394 -0.038041231 -215.25825 0 1188000 -215.25825 -215.25825 0.0053478314 0.01042031 0.0063815856 -0.0007584013 -215.25825 0 1188100 -215.25825 -215.25825 6.253185e-05 -7.5285416e-05 0.00013481476 0.00012806621 -215.25825 0 1188200 -215.25825 -215.25825 2.4619355e-08 -6.3295231e-09 2.3868909e-09 7.7800698e-08 -215.25825 0 1188300 -215.25825 -215.25825 -2.8148209e-08 -2.3191676e-08 6.9922887e-11 -6.1322874e-08 -215.25825 0 1188371 -215.25825 -215.25825 -2.4622973e-09 -2.9170349e-09 -1.71277e-09 -2.7570869e-09 -215.25825 0 Loop time of 27.9635 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.258134016 -215.258249472 -215.258249472 Force two-norm initial, final = 0.302501 1.78301e-11 Force max component initial, final = 0.222102 9.07382e-12 Final line search alpha, max atom move = 1 9.07382e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.952 | 25.952 | 25.952 | 0.0 | 92.81 Neigh | 0.14599 | 0.14599 | 0.14599 | 0.0 | 0.52 Comm | 0.41157 | 0.41157 | 0.41157 | 0.0 | 1.47 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.00 Modify | 0.022231 | 0.022231 | 0.022231 | 0.0 | 0.08 Other | | 1.431 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 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 : 1188371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188371 -215.23118 -215.23118 11.354324 40.413475 -67.777866 61.427363 -215.23118 0 1188400 -215.23152 -215.23152 -0.65250651 0.58385036 -2.9017613 0.36039144 -215.23152 0 1188500 -215.23156 -215.23156 0.61030871 0.21027658 -0.17840406 1.7990536 -215.23156 0 1188600 -215.23156 -215.23156 0.2445842 0.65576277 0.49561388 -0.41762404 -215.23156 0 1188700 -215.23156 -215.23156 0.22342768 0.1073122 -0.23049655 0.79346739 -215.23156 0 1188800 -215.23156 -215.23156 0.12376325 0.36454699 0.22990705 -0.2231643 -215.23156 0 1188900 -215.23156 -215.23156 0.0093462765 -0.0061073801 0.027464371 0.0066818385 -215.23156 0 1189000 -215.23156 -215.23156 0.0020057877 -0.00013547157 0.0027467607 0.003406074 -215.23156 0 1189077 -215.23156 -215.23156 -6.8450398e-08 3.5037779e-08 -6.3062651e-08 -1.7732632e-07 -215.23156 0 Loop time of 29.0146 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 = -215.231178962 -215.231564286 -215.231564286 Force two-norm initial, final = 0.314077 6.05569e-08 Force max component initial, final = 0.21089 1.47988e-08 Final line search alpha, max atom move = 0.5 7.39941e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.733 | 26.733 | 26.733 | 0.0 | 92.14 Neigh | 0.57599 | 0.57599 | 0.57599 | 0.0 | 1.99 Comm | 0.44266 | 0.44266 | 0.44266 | 0.0 | 1.53 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.022351 | 0.022351 | 0.022351 | 0.0 | 0.08 Other | | 1.24 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 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 : 1189077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189077 -215.18711 -215.18711 18.713635 16.035961 -61.73686 101.8418 -215.18711 0 1189100 -215.18787 -215.18787 -17.281474 -21.7633 -11.915715 -18.165407 -215.18787 0 1189200 -215.18804 -215.18804 -0.081550145 -0.18597908 0.19384489 -0.25251624 -215.18804 0 1189300 -215.18804 -215.18804 0.0056575748 -0.0077826982 0.0081265459 0.016628877 -215.18804 0 1189400 -215.18804 -215.18804 0.020215365 0.0051825911 -0.00060536977 0.056068873 -215.18804 0 1189500 -215.18804 -215.18804 0.0067224077 0.003635303 0.011278819 0.0052531017 -215.18804 0 1189600 -215.18804 -215.18804 2.755235e-07 5.3217796e-07 -2.6867585e-07 5.6306838e-07 -215.18804 0 1189700 -215.18804 -215.18804 -2.3162835e-08 -5.0781063e-08 -2.0078477e-08 1.371034e-09 -215.18804 0 1189775 -215.18804 -215.18804 5.367503e-09 -8.5659553e-10 -1.1836304e-09 1.8142735e-08 -215.18804 0 Loop time of 28.8213 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 = -215.187105743 -215.188038855 -215.188038855 Force two-norm initial, final = 0.380393 5.68631e-11 Force max component initial, final = 0.316902 5.6445e-11 Final line search alpha, max atom move = 1 5.6445e-11 Iterations, force evaluations = 698 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.549 | 26.549 | 26.549 | 0.0 | 92.12 Neigh | 0.64084 | 0.64084 | 0.64084 | 0.0 | 2.22 Comm | 0.46779 | 0.46779 | 0.46779 | 0.0 | 1.62 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.00 Modify | 0.0019181 | 0.0019181 | 0.0019181 | 0.0 | 0.01 Other | | 1.161 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 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 : 1189775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189775 -215.12784 -215.12784 25.919683 -8.5359442 -53.68844 139.98343 -215.12784 0 1189800 -215.12933 -215.12933 0.37632176 -1.9631022 0.28823873 2.8038287 -215.12933 0 1189900 -215.1295 -215.1295 -0.98898332 -3.0155489 -1.0041375 1.0527365 -215.1295 0 1190000 -215.1295 -215.1295 0.32806528 -0.037009695 0.28479226 0.73641327 -215.1295 0 1190100 -215.12951 -215.12951 -0.33650579 -0.76988836 -0.32284187 0.083212857 -215.12951 0 1190200 -215.12951 -215.12951 -0.076732891 0.19582395 -0.41297237 -0.013050248 -215.12951 0 1190300 -215.12951 -215.12951 0.0047239216 -0.015544684 0.037524795 -0.0078083459 -215.12951 0 1190400 -215.12951 -215.12951 -0.014032424 -0.022467235 0.014939888 -0.034569924 -215.12951 0 1190500 -215.12951 -215.12951 -0.02849799 0.02209542 -0.082747537 -0.024841853 -215.12951 0 1190571 -215.12951 -215.12951 0.0013464984 -0.0037855017 0.0063955456 0.0014294512 -215.12951 0 Loop time of 33.1481 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.127841611 -215.129508762 -215.129508762 Force two-norm initial, final = 0.476844 2.57468e-05 Force max component initial, final = 0.435637 1.99097e-05 Final line search alpha, max atom move = 1 1.99097e-05 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.204 | 30.204 | 30.204 | 0.0 | 91.12 Neigh | 1.0148 | 1.0148 | 1.0148 | 0.0 | 3.06 Comm | 0.64901 | 0.64901 | 0.64901 | 0.0 | 1.96 Output | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.00 Modify | 0.0021944 | 0.0021944 | 0.0021944 | 0.0 | 0.01 Other | | 1.278 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190571 -215.05687 -215.05687 31.485876 -31.537006 -45.487182 171.48182 -215.05687 0 1190600 -215.05898 -215.05898 -7.4109346 -19.717653 0.747505 -3.2626561 -215.05898 0 1190700 -215.05926 -215.05926 -0.88114533 -3.0608937 -0.15245418 0.56991192 -215.05926 0 1190800 -215.05926 -215.05926 -0.17647368 -0.97325042 -0.14288449 0.58671389 -215.05926 0 1190900 -215.05926 -215.05926 0.49455523 0.7828447 0.37391731 0.32690368 -215.05926 0 1191000 -215.05926 -215.05926 -0.026456149 -0.11699923 0.057345769 -0.01971499 -215.05926 0 1191100 -215.05926 -215.05926 0.00028055981 0.0083724606 -0.0053887183 -0.0021420629 -215.05926 0 1191200 -215.05926 -215.05926 4.5300783e-05 0.00068453996 -0.00060999412 6.1356511e-05 -215.05926 0 1191300 -215.05926 -215.05926 1.0757013e-07 2.3767417e-07 9.4450669e-07 -8.5947047e-07 -215.05926 0 1191400 -215.05926 -215.05926 -1.7356184e-09 6.8851148e-09 1.0973173e-08 -2.3065143e-08 -215.05926 0 1191445 -215.05926 -215.05926 5.4838291e-10 4.1858305e-09 -1.6689641e-09 -8.7171768e-10 -215.05926 0 Loop time of 36.2919 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.056865547 -215.059264414 -215.059264414 Force two-norm initial, final = 0.572498 1.53432e-11 Force max component initial, final = 0.53375 1.30335e-11 Final line search alpha, max atom move = 1 1.30335e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.14 | 33.14 | 33.14 | 0.0 | 91.31 Neigh | 0.94553 | 0.94553 | 0.94553 | 0.0 | 2.61 Comm | 0.57261 | 0.57261 | 0.57261 | 0.0 | 1.58 Output | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.00 Modify | 0.0023828 | 0.0023828 | 0.0023828 | 0.0 | 0.01 Other | | 1.631 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191445 -214.97844 -214.97844 35.373031 -50.41573 -37.46734 194.00216 -214.97844 0 1191500 -214.98123 -214.98123 2.5493961 2.331085 2.6414533 2.6756502 -214.98123 0 1191600 -214.9814 -214.9814 -0.72363685 -1.267916 -1.9323457 1.0293512 -214.9814 0 1191700 -214.9814 -214.9814 0.28421835 0.17013676 0.17430197 0.50821631 -214.9814 0 1191800 -214.9814 -214.9814 -0.081510494 -0.1065878 -0.023089615 -0.11485407 -214.9814 0 1191900 -214.9814 -214.9814 -1.4140375e-06 -6.8900307e-05 9.6030937e-06 5.5055101e-05 -214.9814 0 1192000 -214.9814 -214.9814 5.00039e-10 -4.917631e-08 -1.5320427e-08 6.5996854e-08 -214.9814 0 1192100 -214.9814 -214.9814 -5.6953628e-10 2.9272724e-11 2.0174108e-09 -3.7552924e-09 -214.9814 0 1192176 -214.9814 -214.9814 1.39601e-09 4.0195943e-09 1.2408199e-09 -1.0723842e-09 -214.9814 0 Loop time of 31.0114 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.978443912 -214.98139785 -214.98139785 Force two-norm initial, final = 0.647693 2.24003e-11 Force max component initial, final = 0.60397 1.25197e-11 Final line search alpha, max atom move = 1 1.25197e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.834 | 27.834 | 27.834 | 0.0 | 89.76 Neigh | 1.4078 | 1.4078 | 1.4078 | 0.0 | 4.54 Comm | 0.58636 | 0.58636 | 0.58636 | 0.0 | 1.89 Output | 0.016652 | 0.016652 | 0.016652 | 0.0 | 0.05 Modify | 0.0019703 | 0.0019703 | 0.0019703 | 0.0 | 0.01 Other | | 1.164 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 122 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192176 -214.89699 -214.89699 37.05603 -64.38246 -29.85109 205.40164 -214.89699 0 1192200 -214.89988 -214.89988 -14.266335 -31.503488 -14.84637 3.5508543 -214.89988 0 1192300 -214.90019 -214.90019 0.28835246 -1.0855995 1.2018327 0.74882414 -214.90019 0 1192400 -214.9002 -214.9002 0.10665534 0.050034905 0.16537978 0.10455134 -214.9002 0 1192500 -214.9002 -214.9002 0.0091878251 -0.21029043 0.062350854 0.17550305 -214.9002 0 1192600 -214.9002 -214.9002 -0.0018689092 -0.004921631 -0.0086403839 0.0079552872 -214.9002 0 1192697 -214.9002 -214.9002 0.00025890424 -0.00027870771 0.00040666514 0.0006487553 -214.9002 0 Loop time of 21.9484 on 1 procs for 521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.89699004 -214.900203767 -214.900203767 Force two-norm initial, final = 0.690014 2.60048e-06 Force max component initial, final = 0.639611 2.01968e-06 Final line search alpha, max atom move = 1 2.01968e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.732 | 19.732 | 19.732 | 0.0 | 89.90 Neigh | 0.84377 | 0.84377 | 0.84377 | 0.0 | 3.84 Comm | 0.4394 | 0.4394 | 0.4394 | 0.0 | 2.00 Output | 0.020668 | 0.020668 | 0.020668 | 0.0 | 0.09 Modify | 0.0014172 | 0.0014172 | 0.0014172 | 0.0 | 0.01 Other | | 0.9114 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75062 ave 75062 max 75062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75062 Ave neighs/atom = 647.086 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192697 -214.81652 -214.81652 36.753902 -72.672428 -23.387366 206.3215 -214.81652 0 1192700 -214.81719 -214.81719 -31.885034 53.166613 -207.16699 58.345272 -214.81719 0 1192800 -214.81963 -214.81963 0.12889613 -2.7671052 0.83778777 2.3160058 -214.81963 0 1192900 -214.81967 -214.81967 0.042269215 1.5361645 -1.4262477 0.016890858 -214.81967 0 1193000 -214.81967 -214.81967 -0.0058223573 0.016757235 -0.090171622 0.055947315 -214.81967 0 1193100 -214.81967 -214.81967 0.036743165 0.0086534813 0.063910298 0.037665714 -214.81967 0 1193200 -214.81967 -214.81967 8.6625225e-05 -4.3647544e-05 0.00015961786 0.00014390536 -214.81967 0 1193300 -214.81967 -214.81967 7.374801e-06 -4.1463415e-05 -2.3933516e-05 8.7521334e-05 -214.81967 0 1193400 -214.81967 -214.81967 -8.8911907e-07 -1.1497654e-06 -1.8074603e-06 2.8986847e-07 -214.81967 0 1193500 -214.81967 -214.81967 -7.136825e-10 5.8112625e-09 -1.9705839e-09 -5.981726e-09 -214.81967 0 1193600 -214.81967 -214.81967 -4.7950787e-10 -1.39854e-09 -4.0286514e-09 3.9886677e-09 -214.81967 0 1193695 -214.81967 -214.81967 -5.6964394e-13 -1.6363037e-11 -2.898965e-10 3.045506e-10 -214.81967 0 Loop time of 41.8502 on 1 procs for 998 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.816515412 -214.819668666 -214.819668666 Force two-norm initial, final = 0.698285 1.53574e-12 Force max component initial, final = 0.642643 9.48381e-13 Final line search alpha, max atom move = 1 9.48381e-13 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.051 | 38.051 | 38.051 | 0.0 | 90.92 Neigh | 1.5083 | 1.5083 | 1.5083 | 0.0 | 3.60 Comm | 0.66219 | 0.66219 | 0.66219 | 0.0 | 1.58 Output | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.00 Modify | 0.035354 | 0.035354 | 0.035354 | 0.0 | 0.08 Other | | 1.593 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75010 ave 75010 max 75010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75010 Ave neighs/atom = 646.638 Neighbor list builds = 138 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193695 -214.83658 -214.83658 -7.5934067 1.080091 18.622458 -42.48277 -214.83658 0 1193700 -214.83666 -214.83666 -4.6577706 -8.4790735 2.6018992 -8.0961376 -214.83666 0 1193800 -214.83671 -214.83671 -0.73165906 -0.50212032 -0.8879543 -0.80490256 -214.83671 0 1193900 -214.83671 -214.83671 -0.55402324 -0.56323611 -0.58518268 -0.51365095 -214.83671 0 1194000 -214.83671 -214.83671 -0.23249964 -0.031784858 -0.39778668 -0.2679274 -214.83671 0 1194100 -214.83671 -214.83671 0.42689267 0.44205939 0.65727068 0.18134793 -214.83671 0 1194200 -214.83671 -214.83671 -0.030527119 -0.061275507 -0.025879145 -0.0044267058 -214.83671 0 1194252 -214.83671 -214.83671 -0.021205148 -0.0054434392 -0.025657437 -0.032514568 -214.83671 0 Loop time of 22.8746 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.836576254 -214.836713713 -214.836713713 Force two-norm initial, final = 0.147116 0.000130758 Force max component initial, final = 0.132359 0.000101307 Final line search alpha, max atom move = 1 0.000101307 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.194 | 21.194 | 21.194 | 0.0 | 92.65 Neigh | 0.41431 | 0.41431 | 0.41431 | 0.0 | 1.81 Comm | 0.37955 | 0.37955 | 0.37955 | 0.0 | 1.66 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0015113 | 0.0015113 | 0.0015113 | 0.0 | 0.01 Other | | 0.8846 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75038 ave 75038 max 75038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75038 Ave neighs/atom = 646.879 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 : 1194252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194252 -214.75919 -214.75919 34.283818 -75.519873 -14.82807 193.1994 -214.75919 0 1194300 -214.76178 -214.76178 -2.6460437 -1.0123062 -3.9586229 -2.967202 -214.76178 0 1194400 -214.76191 -214.76191 -0.14413611 -1.3744642 -0.66689735 1.6089532 -214.76191 0 1194500 -214.76191 -214.76191 0.087494842 0.77932947 -0.099546014 -0.41729893 -214.76191 0 1194600 -214.76191 -214.76191 -0.055566995 -0.28291213 0.20870368 -0.092492534 -214.76191 0 1194700 -214.76191 -214.76191 -0.10245293 -0.20086452 -0.048482619 -0.058011645 -214.76191 0 1194800 -214.76191 -214.76191 -0.013396944 -0.010120943 -0.015063892 -0.015005997 -214.76191 0 1194900 -214.76191 -214.76191 0.020902659 0.021013348 0.013614629 0.02808 -214.76191 0 1195000 -214.76191 -214.76191 -0.0029973273 -0.0034091115 -0.0029215409 -0.0026613295 -214.76191 0 1195044 -214.76191 -214.76191 -9.617186e-05 0.0012142402 0.0023622706 -0.0038650264 -214.76191 0 Loop time of 32.9326 on 1 procs for 792 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.759194662 -214.761912456 -214.761912456 Force two-norm initial, final = 0.659854 1.54787e-05 Force max component initial, final = 0.601896 1.20387e-05 Final line search alpha, max atom move = 1 1.20387e-05 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.871 | 29.871 | 29.871 | 0.0 | 90.70 Neigh | 0.96171 | 0.96171 | 0.96171 | 0.0 | 2.92 Comm | 0.65331 | 0.65331 | 0.65331 | 0.0 | 1.98 Output | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.00 Modify | 0.0021336 | 0.0021336 | 0.0021336 | 0.0 | 0.01 Other | | 1.444 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 89 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195044 -214.69128 -214.69128 31.506857 -73.326112 -10.629246 178.47593 -214.69128 0 1195100 -214.69345 -214.69345 -0.23709533 0.37411303 -2.645589 1.56019 -214.69345 0 1195200 -214.69353 -214.69353 -0.11798867 -2.4448187 -3.7119665 5.8028192 -214.69353 0 1195300 -214.69355 -214.69355 -0.1323764 -0.24422129 -0.023913771 -0.12899412 -214.69355 0 1195400 -214.69355 -214.69355 -0.022029352 -0.11563108 -0.085747411 0.13529043 -214.69355 0 1195500 -214.69355 -214.69355 -0.005939433 -0.018853432 0.020206087 -0.019170954 -214.69355 0 1195600 -214.69355 -214.69355 -0.0010182197 -0.0012640233 -0.0028665331 0.0010758972 -214.69355 0 1195700 -214.69355 -214.69355 -0.00036290652 -7.5366241e-05 -0.00054593189 -0.00046742143 -214.69355 0 1195800 -214.69355 -214.69355 -1.4751028e-08 -1.1742936e-08 -2.5847851e-08 -6.6622971e-09 -214.69355 0 1195900 -214.69355 -214.69355 9.786882e-10 1.496119e-08 -7.1881905e-09 -4.8369352e-09 -214.69355 0 1195974 -214.69355 -214.69355 -1.4428141e-09 -2.3545463e-09 -9.7032089e-10 -1.0035751e-09 -214.69355 0 Loop time of 38.8924 on 1 procs for 930 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.691280052 -214.693545564 -214.693545564 Force two-norm initial, final = 0.612981 1.16029e-11 Force max component initial, final = 0.556168 7.34081e-12 Final line search alpha, max atom move = 1 7.34081e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.236 | 35.236 | 35.236 | 0.0 | 90.60 Neigh | 1.4693 | 1.4693 | 1.4693 | 0.0 | 3.78 Comm | 0.7924 | 0.7924 | 0.7924 | 0.0 | 2.04 Output | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.00 Modify | 0.022962 | 0.022962 | 0.022962 | 0.0 | 0.06 Other | | 1.371 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 Neighbor list builds = 124 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195974 -214.63213 -214.63213 27.798207 -66.543567 -7.4774076 157.4156 -214.63213 0 1196000 -214.63366 -214.63366 -0.43885241 5.1069621 -21.336872 14.913353 -214.63366 0 1196100 -214.63383 -214.63383 -1.6048389 -2.9732505 -1.2526909 -0.58857527 -214.63383 0 1196200 -214.63385 -214.63385 0.64383232 1.0729524 0.68140314 0.17714139 -214.63385 0 1196300 -214.63386 -214.63386 -0.18182225 -0.30326009 -0.098480766 -0.14372589 -214.63386 0 1196400 -214.63386 -214.63386 -0.042446258 -0.053807394 -0.01908195 -0.054449429 -214.63386 0 1196500 -214.63386 -214.63386 3.5136628e-05 -0.00079018291 0.00048833333 0.00040725947 -214.63386 0 1196600 -214.63386 -214.63386 -8.4826819e-06 3.9416472e-07 -1.7224045e-05 -8.6181656e-06 -214.63386 0 1196700 -214.63386 -214.63386 2.7058754e-07 3.6940845e-07 1.1769407e-07 3.246601e-07 -214.63386 0 1196733 -214.63386 -214.63386 1.4198957e-07 1.0574454e-06 -7.9339965e-07 1.6192297e-07 -214.63386 0 Loop time of 31.8068 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.632128476 -214.63385698 -214.63385698 Force two-norm initial, final = 0.542504 4.99741e-09 Force max component initial, final = 0.490656 3.29741e-09 Final line search alpha, max atom move = 1 3.29741e-09 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.561 | 28.561 | 28.561 | 0.0 | 89.80 Neigh | 1.3621 | 1.3621 | 1.3621 | 0.0 | 4.28 Comm | 0.49791 | 0.49791 | 0.49791 | 0.0 | 1.57 Output | 0.020822 | 0.020822 | 0.020822 | 0.0 | 0.07 Modify | 0.0020638 | 0.0020638 | 0.0020638 | 0.0 | 0.01 Other | | 1.363 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74766 ave 74766 max 74766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74766 Ave neighs/atom = 644.534 Neighbor list builds = 109 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196733 -214.58336 -214.58336 22.85042 -56.98157 -5.0318456 130.56468 -214.58336 0 1196800 -214.58448 -214.58448 -0.53655511 -0.14176565 -3.635764 2.1678643 -214.58448 0 1196900 -214.58454 -214.58454 1.2746546 4.3480734 -0.090216891 -0.43389264 -214.58454 0 1197000 -214.58454 -214.58454 -0.024465111 -0.37109759 0.12089789 0.17680437 -214.58454 0 1197100 -214.58454 -214.58454 0.0020468264 0.016826827 -0.017459284 0.0067729362 -214.58454 0 1197200 -214.58454 -214.58454 0.00026361155 -0.0027559388 0.002972472 0.0005743014 -214.58454 0 1197300 -214.58454 -214.58454 -0.0014002325 -0.0015465909 -0.0014547943 -0.0011993121 -214.58454 0 1197400 -214.58454 -214.58454 -2.042742e-05 8.1656965e-06 -1.1856701e-05 -5.7591255e-05 -214.58454 0 1197500 -214.58454 -214.58454 -1.2145938e-07 -1.1263846e-05 1.1322927e-05 -4.2345967e-07 -214.58454 0 1197600 -214.58454 -214.58454 -1.2308284e-09 4.9054205e-10 -1.9747156e-09 -2.2083115e-09 -214.58454 0 1197651 -214.58454 -214.58454 7.2408789e-10 1.4260562e-09 -2.5648502e-10 1.0026925e-09 -214.58454 0 Loop time of 37.9741 on 1 procs for 918 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.583362301 -214.584540594 -214.584540594 Force two-norm initial, final = 0.45201 6.43978e-12 Force max component initial, final = 0.407051 4.44749e-12 Final line search alpha, max atom move = 1 4.44749e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.626 | 34.626 | 34.626 | 0.0 | 91.18 Neigh | 1.1669 | 1.1669 | 1.1669 | 0.0 | 3.07 Comm | 0.64808 | 0.64808 | 0.64808 | 0.0 | 1.71 Output | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.00 Modify | 0.0025225 | 0.0025225 | 0.0025225 | 0.0 | 0.01 Other | | 1.53 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197651 -214.54611 -214.54611 17.446071 -44.328314 -3.2900885 99.956615 -214.54611 0 1197700 -214.54677 -214.54677 -0.51159982 -0.80296438 -0.6358888 -0.095946271 -214.54677 0 1197800 -214.5468 -214.5468 0.11349004 0.16187082 0.21568663 -0.037087336 -214.5468 0 1197900 -214.5468 -214.5468 0.230328 0.25898641 0.21818893 0.21380864 -214.5468 0 1198000 -214.5468 -214.5468 0.15302202 0.1042824 0.021296251 0.3334874 -214.5468 0 1198100 -214.5468 -214.5468 -0.00076651173 -0.00023856411 -0.00074861137 -0.0013123597 -214.5468 0 1198200 -214.5468 -214.5468 -2.6160755e-05 -0.00010256876 -6.0531165e-05 8.4617658e-05 -214.5468 0 1198300 -214.5468 -214.5468 -1.0099998e-06 2.8920763e-06 -4.417238e-06 -1.5048377e-06 -214.5468 0 1198400 -214.5468 -214.5468 1.1473515e-07 8.065303e-09 2.1283475e-07 1.2330539e-07 -214.5468 0 1198446 -214.5468 -214.5468 2.3724792e-09 -3.7262291e-09 -8.8435907e-09 1.9687257e-08 -214.5468 0 Loop time of 32.5669 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.546110952 -214.54680087 -214.54680087 Force two-norm initial, final = 0.346907 8.88332e-11 Force max component initial, final = 0.311684 6.13836e-11 Final line search alpha, max atom move = 1 6.13836e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.831 | 29.831 | 29.831 | 0.0 | 91.60 Neigh | 0.68256 | 0.68256 | 0.68256 | 0.0 | 2.10 Comm | 0.56795 | 0.56795 | 0.56795 | 0.0 | 1.74 Output | 0.020869 | 0.020869 | 0.020869 | 0.0 | 0.06 Modify | 0.0021565 | 0.0021565 | 0.0021565 | 0.0 | 0.01 Other | | 1.463 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74698 ave 74698 max 74698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74698 Ave neighs/atom = 643.948 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 : 1198446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198446 -214.52113 -214.52113 11.804003 -30.153829 -1.7935751 67.359413 -214.52113 0 1198500 -214.52144 -214.52144 0.35848668 -0.71437825 2.5918511 -0.80201281 -214.52144 0 1198600 -214.52144 -214.52144 0.48773293 0.60996793 0.27624971 0.57698113 -214.52144 0 1198700 -214.52144 -214.52144 -0.47223969 -0.79381132 -0.064515425 -0.55839233 -214.52144 0 1198800 -214.52144 -214.52144 -0.20131133 -0.14832689 -0.21683601 -0.2387711 -214.52144 0 1198900 -214.52145 -214.52145 0.042587293 0.035519347 -0.0035265748 0.095769107 -214.52145 0 1199000 -214.52145 -214.52145 8.708721e-05 0.00021188983 0.00015888693 -0.00010951512 -214.52145 0 1199100 -214.52145 -214.52145 1.4225601e-05 -2.9292233e-05 1.113001e-05 6.0839025e-05 -214.52145 0 1199152 -214.52145 -214.52145 2.5370912e-09 3.4248071e-09 -1.6353274e-09 5.8217939e-09 -214.52145 0 Loop time of 28.7091 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 = -214.521130522 -214.521445262 -214.521445262 Force two-norm initial, final = 0.234116 5.18141e-09 Force max component initial, final = 0.210069 1.28741e-09 Final line search alpha, max atom move = 0.5 6.43706e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.743 | 26.743 | 26.743 | 0.0 | 93.15 Neigh | 0.35296 | 0.35296 | 0.35296 | 0.0 | 1.23 Comm | 0.37955 | 0.37955 | 0.37955 | 0.0 | 1.32 Output | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.00 Modify | 0.022228 | 0.022228 | 0.022228 | 0.0 | 0.08 Other | | 1.211 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74686 ave 74686 max 74686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74686 Ave neighs/atom = 643.845 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 : 1199152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199152 -214.5089 -214.5089 5.7974473 -14.819906 -0.74823703 32.960486 -214.5089 0 1199200 -214.50897 -214.50897 -0.20975237 -0.035874549 -0.29601735 -0.29736522 -214.50897 0 1199300 -214.50897 -214.50897 -0.18950035 -0.4729564 -0.22590304 0.13035838 -214.50897 0 1199400 -214.50897 -214.50897 -0.22829838 -0.28286879 -0.22014264 -0.1818837 -214.50897 0 1199500 -214.50898 -214.50898 -0.1473099 -0.0081882969 -0.096325234 -0.33741616 -214.50898 0 1199600 -214.50898 -214.50898 -0.003969463 0.021589393 -0.034205937 0.00070815581 -214.50898 0 1199700 -214.50898 -214.50898 -0.00047150037 -0.00061940305 -0.00045667869 -0.00033841936 -214.50898 0 1199800 -214.50898 -214.50898 -6.8800113e-06 -4.6754593e-05 3.2240753e-05 -6.1261944e-06 -214.50898 0 1199900 -214.50898 -214.50898 -1.5276138e-06 5.6366084e-07 -3.5524778e-06 -1.5940245e-06 -214.50898 0 1199999 -214.50898 -214.50898 -8.6934512e-09 -4.4341152e-09 9.39764e-09 -3.1043879e-08 -214.50898 0 Loop time of 34.2815 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.508895287 -214.508975821 -214.508975821 Force two-norm initial, final = 0.114766 1.29099e-10 Force max component initial, final = 0.102801 9.68213e-11 Final line search alpha, max atom move = 1 9.68213e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.002 | 32.002 | 32.002 | 0.0 | 93.35 Neigh | 0.26865 | 0.26865 | 0.26865 | 0.0 | 0.78 Comm | 0.65478 | 0.65478 | 0.65478 | 0.0 | 1.91 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.00 Modify | 0.0022783 | 0.0022783 | 0.0022783 | 0.0 | 0.01 Other | | 1.354 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74658 ave 74658 max 74658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74658 Ave neighs/atom = 643.603 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 : 1199999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199999 -214.50963 -214.50963 -0.34013313 0.59839481 0.14844894 -1.7672431 -214.50963 0 1200000 -214.50963 -214.50963 0.7391159 -0.049645857 0.12732938 2.1396642 -214.50963 0 1200100 -214.50964 -214.50964 -0.039255632 0.0053924662 -0.038309512 -0.084849851 -214.50964 0 1200200 -214.50964 -214.50964 -0.004752174 0.039352433 -0.0068738437 -0.046735111 -214.50964 0 1200300 -214.50964 -214.50964 0.020070607 0.039522528 0.029918702 -0.0092294111 -214.50964 0 1200400 -214.50964 -214.50964 0.035348512 0.035440366 0.043144296 0.027460875 -214.50964 0 1200500 -214.50964 -214.50964 -0.015700896 -0.010049967 -0.0065936377 -0.030459084 -214.50964 0 1200546 -214.50964 -214.50964 0.00092602077 0.00081277617 0.001031554 0.00093373214 -214.50964 0 Loop time of 21.9937 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.509630812 -214.509637228 -214.509637228 Force two-norm initial, final = 0.00847585 5.13511e-06 Force max component initial, final = 0.00551217 3.21749e-06 Final line search alpha, max atom move = 1 3.21749e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.77 | 20.77 | 20.77 | 0.0 | 94.44 Neigh | 0.048815 | 0.048815 | 0.048815 | 0.0 | 0.22 Comm | 0.31294 | 0.31294 | 0.31294 | 0.0 | 1.42 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.001461 | 0.001461 | 0.001461 | 0.0 | 0.01 Other | | 0.8602 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74626 ave 74626 max 74626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74626 Ave neighs/atom = 643.328 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 : 1200546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200546 -214.52332 -214.52332 -6.2565472 15.980945 1.1707142 -35.921301 -214.52332 0 1200600 -214.52341 -214.52341 -0.13580785 0.029043185 0.17127351 -0.60774025 -214.52341 0 1200700 -214.52341 -214.52341 -0.21769576 -0.62912119 0.16065279 -0.18461887 -214.52341 0 1200800 -214.52341 -214.52341 -0.27533021 -0.45299891 0.060327088 -0.4333188 -214.52341 0 1200900 -214.52341 -214.52341 9.340351e-05 -0.0049249298 0.0073709187 -0.0021657785 -214.52341 0 1201000 -214.52341 -214.52341 0.00025714498 0.0012620513 -0.00073182276 0.00024120638 -214.52341 0 1201100 -214.52341 -214.52341 2.4001874e-07 -2.9486779e-08 4.8047698e-07 2.6906604e-07 -214.52341 0 1201200 -214.52341 -214.52341 3.6009961e-08 1.7857321e-07 -7.7358391e-08 6.8150682e-09 -214.52341 0 1201300 -214.52341 -214.52341 -1.3063834e-08 -1.2167549e-08 -3.5887911e-09 -2.3435163e-08 -214.52341 0 1201322 -214.52341 -214.52341 -1.256314e-09 -3.255631e-09 -1.2519305e-09 7.3861968e-10 -214.52341 0 Loop time of 31.8666 on 1 procs for 776 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.523315134 -214.523411115 -214.523411115 Force two-norm initial, final = 0.124864 1.48258e-11 Force max component initial, final = 0.112041 1.01535e-11 Final line search alpha, max atom move = 1 1.01535e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.657 | 29.657 | 29.657 | 0.0 | 93.06 Neigh | 0.34931 | 0.34931 | 0.34931 | 0.0 | 1.10 Comm | 0.43529 | 0.43529 | 0.43529 | 0.0 | 1.37 Output | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.00 Modify | 0.0021262 | 0.0021262 | 0.0021262 | 0.0 | 0.01 Other | | 1.423 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74630 ave 74630 max 74630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74630 Ave neighs/atom = 643.362 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201322 -214.54971 -214.54971 -12.034691 30.902413 2.1913835 -69.197871 -214.54971 0 1201400 -214.55005 -214.55005 -0.41164306 -0.45298889 -0.39809695 -0.38384335 -214.55005 0 1201500 -214.55005 -214.55005 0.12729481 -0.025779049 0.17930005 0.22836342 -214.55005 0 1201600 -214.55005 -214.55005 0.013924563 0.12761454 -0.025430108 -0.060410745 -214.55005 0 1201700 -214.55005 -214.55005 0.0050530754 0.0065321893 0.0042800829 0.0043469539 -214.55005 0 1201800 -214.55005 -214.55005 0.00020543689 0.00040048824 0.00031439293 -9.8570509e-05 -214.55005 0 1201900 -214.55005 -214.55005 4.7674982e-05 -9.6758743e-05 6.9841498e-05 0.00016994219 -214.55005 0 1202000 -214.55005 -214.55005 3.7005465e-07 2.9028543e-06 -2.4113785e-06 6.1868816e-07 -214.55005 0 1202100 -214.55005 -214.55005 -2.9253452e-09 -2.8442474e-09 7.908722e-09 -1.384051e-08 -214.55005 0 1202200 -214.55005 -214.55005 -1.999925e-08 -4.0354519e-08 -2.133677e-08 1.6935392e-09 -214.55005 0 1202300 -214.55005 -214.55005 -7.4869895e-10 -4.0935991e-10 -1.2905577e-09 -5.4617925e-10 -214.55005 0 1202400 -214.55005 -214.55005 6.0315692e-10 6.1459138e-10 1.3696157e-09 -1.7473631e-10 -214.55005 0 1202465 -214.55005 -214.55005 -1.7615068e-10 2.4029399e-10 9.4656354e-11 -8.6340239e-10 -214.55005 0 Loop time of 46.1339 on 1 procs for 1143 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.549711264 -214.550051313 -214.550051313 Force two-norm initial, final = 0.24043 2.93607e-12 Force max component initial, final = 0.215822 2.69302e-12 Final line search alpha, max atom move = 1 2.69302e-12 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.746 | 42.746 | 42.746 | 0.0 | 92.66 Neigh | 0.65062 | 0.65062 | 0.65062 | 0.0 | 1.41 Comm | 0.67561 | 0.67561 | 0.67561 | 0.0 | 1.46 Output | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.00 Modify | 0.019422 | 0.019422 | 0.019422 | 0.0 | 0.04 Other | | 2.041 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74662 ave 74662 max 74662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74662 Ave neighs/atom = 643.638 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 : 1202465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202465 -214.58831 -214.58831 -17.370735 44.038448 3.8392536 -99.989905 -214.58831 0 1202500 -214.58898 -214.58898 4.9693634 -2.5084421 3.782044 13.634488 -214.58898 0 1202600 -214.58902 -214.58902 0.8616464 1.2151223 -0.20139906 1.5712159 -214.58902 0 1202700 -214.58902 -214.58902 -0.32951593 -0.50553622 0.05957997 -0.54259153 -214.58902 0 1202800 -214.58902 -214.58902 -0.10959974 -0.29001798 -0.34751747 0.30873625 -214.58902 0 1202900 -214.58902 -214.58902 0.10786767 0.10412677 0.17496078 0.044515477 -214.58902 0 1203000 -214.58902 -214.58902 0.086400203 0.056653217 0.13660259 0.065944805 -214.58902 0 1203100 -214.58902 -214.58902 0.011682819 0.038527137 0.01174629 -0.015224971 -214.58902 0 1203200 -214.58902 -214.58902 -0.0047888869 0.056012509 -0.036839316 -0.033539854 -214.58902 0 1203300 -214.58902 -214.58902 0.0010544781 -0.0021960039 0.003073151 0.0022862872 -214.58902 0 1203400 -214.58902 -214.58902 -3.8924648e-05 -4.2574194e-05 -2.27716e-05 -5.142815e-05 -214.58902 0 1203500 -214.58902 -214.58902 3.5763522e-07 4.035166e-07 2.5015866e-07 4.1923041e-07 -214.58902 0 1203600 -214.58902 -214.58902 -4.5207799e-07 -4.7628588e-07 -4.304391e-07 -4.4950899e-07 -214.58902 0 1203677 -214.58902 -214.58902 1.849227e-08 1.5875067e-08 1.6069201e-08 2.3532542e-08 -214.58902 0 Loop time of 52.3817 on 1 procs for 1212 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 = -214.588305214 -214.589020564 -214.589020564 Force two-norm initial, final = 0.346683 1.03031e-10 Force max component initial, final = 0.311828 7.33947e-11 Final line search alpha, max atom move = 1 7.33947e-11 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.794 | 48.794 | 48.794 | 0.0 | 93.15 Neigh | 0.72564 | 0.72564 | 0.72564 | 0.0 | 1.39 Comm | 0.75139 | 0.75139 | 0.75139 | 0.0 | 1.43 Output | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.00 Modify | 0.066752 | 0.066752 | 0.066752 | 0.0 | 0.13 Other | | 2.043 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74686 ave 74686 max 74686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74686 Ave neighs/atom = 643.845 Neighbor list builds = 58 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 : 1203677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203677 -214.63828 -214.63828 -22.925808 54.8263 5.1706139 -128.77434 -214.63828 0 1203700 -214.63931 -214.63931 1.522651 0.073232838 -0.093425792 4.5881461 -214.63931 0 1203800 -214.63947 -214.63947 0.0608269 -3.094927 3.8221069 -0.54469929 -214.63947 0 1203900 -214.63947 -214.63947 -0.002635959 -0.036353523 -0.066693416 0.095139062 -214.63947 0 1204000 -214.63947 -214.63947 0.0032969652 0.03916721 -0.0090968493 -0.020179465 -214.63947 0 1204100 -214.63947 -214.63947 0.00010718239 0.0017313359 0.0012267026 -0.0026364914 -214.63947 0 1204200 -214.63947 -214.63947 3.4800666e-05 3.9333875e-05 3.8325628e-05 2.6742495e-05 -214.63947 0 1204300 -214.63947 -214.63947 -2.6729955e-09 8.8689858e-08 -6.6211345e-08 -3.04975e-08 -214.63947 0 1204400 -214.63947 -214.63947 -9.0607434e-10 3.2228753e-10 3.3232119e-09 -6.3637225e-09 -214.63947 0 1204495 -214.63947 -214.63947 1.1318988e-09 1.4956383e-09 -1.2912919e-09 3.1913499e-09 -214.63947 0 Loop time of 35.9733 on 1 procs for 818 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 = -214.638276493 -214.639470843 -214.639470843 Force two-norm initial, final = 0.444083 1.17298e-11 Force max component initial, final = 0.401537 9.95221e-12 Final line search alpha, max atom move = 1 9.95221e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.17 | 33.17 | 33.17 | 0.0 | 92.21 Neigh | 0.84095 | 0.84095 | 0.84095 | 0.0 | 2.34 Comm | 0.61543 | 0.61543 | 0.61543 | 0.0 | 1.71 Output | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.00 Modify | 0.0024297 | 0.0024297 | 0.0024297 | 0.0 | 0.01 Other | | 1.344 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74770 ave 74770 max 74770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74770 Ave neighs/atom = 644.569 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204495 -214.69844 -214.69844 -27.025015 63.666841 7.5447141 -152.2866 -214.69844 0 1204500 -214.69952 -214.69952 -24.843128 21.854384 -58.699563 -37.684203 -214.69952 0 1204600 -214.70013 -214.70013 1.6433957 1.4327942 -0.5728786 4.0702714 -214.70013 0 1204700 -214.70015 -214.70015 -0.48151515 -1.1082221 0.638364 -0.97468731 -214.70015 0 1204800 -214.70015 -214.70015 -0.34548757 1.0195141 -0.89852242 -1.1574544 -214.70015 0 1204900 -214.70015 -214.70015 -0.090090725 0.22617276 -0.25667702 -0.23976792 -214.70015 0 1205000 -214.70015 -214.70015 0.088026746 0.019040739 0.10567311 0.13936638 -214.70015 0 1205100 -214.70015 -214.70015 0.0011441108 -0.00038868829 0.00051219814 0.0033088224 -214.70015 0 1205200 -214.70015 -214.70015 -4.9079631e-06 1.1566093e-06 -6.8227038e-06 -9.0577948e-06 -214.70015 0 1205255 -214.70015 -214.70015 -0.00024705696 -0.00022260852 -0.00021298422 -0.00030557813 -214.70015 0 Loop time of 33.8557 on 1 procs for 760 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 = -214.698436195 -214.700152247 -214.700152247 Force two-norm initial, final = 0.524006 1.35613e-06 Force max component initial, final = 0.474763 9.52796e-07 Final line search alpha, max atom move = 1 9.52796e-07 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.439 | 30.439 | 30.439 | 0.0 | 89.91 Neigh | 1.2426 | 1.2426 | 1.2426 | 0.0 | 3.67 Comm | 0.63163 | 0.63163 | 0.63163 | 0.0 | 1.87 Output | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.00 Modify | 0.022577 | 0.022577 | 0.022577 | 0.0 | 0.07 Other | | 1.52 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205255 -214.7671 -214.7671 -30.078745 69.61114 10.69729 -170.54467 -214.7671 0 1205300 -214.76918 -214.76918 -6.1041293 -9.0528652 -6.2776024 -2.9819201 -214.76918 0 1205400 -214.7693 -214.7693 0.43341683 -3.2196219 1.5545735 2.9652989 -214.7693 0 1205500 -214.76932 -214.76932 -0.095091237 0.29402174 -0.39134798 -0.18794747 -214.76932 0 1205600 -214.76932 -214.76932 0.3856243 -0.13747559 0.9396492 0.35469928 -214.76932 0 1205700 -214.76932 -214.76932 0.062451666 0.057561322 0.051087216 0.07870646 -214.76932 0 1205800 -214.76932 -214.76932 -0.0043482146 -0.0082628809 -0.00098190092 -0.003799862 -214.76932 0 1205900 -214.76932 -214.76932 -2.9583889e-05 4.8246084e-05 8.3651991e-05 -0.00022064974 -214.76932 0 1206000 -214.76932 -214.76932 5.4479081e-06 0.00010850459 -0.00010382751 1.1666642e-05 -214.76932 0 1206057 -214.76932 -214.76932 -1.1687254e-08 -1.0777471e-08 -1.5715595e-08 -8.5686953e-09 -214.76932 0 Loop time of 36.753 on 1 procs for 802 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 = -214.767104794 -214.769321033 -214.769321033 Force two-norm initial, final = 0.585275 9.38925e-11 Force max component initial, final = 0.531566 4.89752e-11 Final line search alpha, max atom move = 1 4.89752e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.534 | 32.534 | 32.534 | 0.0 | 88.52 Neigh | 2.1636 | 2.1636 | 2.1636 | 0.0 | 5.89 Comm | 0.90148 | 0.90148 | 0.90148 | 0.0 | 2.45 Output | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.00 Modify | 0.0025675 | 0.0025675 | 0.0025675 | 0.0 | 0.01 Other | | 1.151 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74974 ave 74974 max 74974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74974 Ave neighs/atom = 646.328 Neighbor list builds = 166 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206057 -214.84204 -214.84204 -32.540003 71.138925 14.631047 -183.38998 -214.84204 0 1206100 -214.8445 -214.8445 -1.9350118 -1.8609881 -1.6024266 -2.3416209 -214.8445 0 1206200 -214.84466 -214.84466 2.6617194 3.8013565 4.0749584 0.10884316 -214.84466 0 1206300 -214.84466 -214.84466 0.36539947 0.80668612 0.40032584 -0.11081356 -214.84466 0 1206400 -214.84466 -214.84466 0.15992497 0.18322024 0.083127996 0.21342669 -214.84466 0 1206500 -214.84466 -214.84466 0.0066521466 0.038168293 -0.023928316 0.0057164626 -214.84466 0 1206600 -214.84466 -214.84466 0.0043729837 -0.0030536442 0.0080211389 0.0081514565 -214.84466 0 1206700 -214.84466 -214.84466 0.0004174829 0.00048622652 0.00033203069 0.00043419149 -214.84466 0 1206747 -214.84466 -214.84466 -3.7578848e-07 1.8454203e-05 -1.5122776e-05 -4.4587926e-06 -214.84466 0 Loop time of 31.5505 on 1 procs for 690 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 = -214.842039945 -214.844664921 -214.844664921 Force two-norm initial, final = 0.625767 8.46343e-08 Force max component initial, final = 0.571466 5.74754e-08 Final line search alpha, max atom move = 1 5.74754e-08 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.709 | 27.709 | 27.709 | 0.0 | 87.83 Neigh | 1.8155 | 1.8155 | 1.8155 | 0.0 | 5.75 Comm | 0.62013 | 0.62013 | 0.62013 | 0.0 | 1.97 Output | 0.016754 | 0.016754 | 0.016754 | 0.0 | 0.05 Modify | 0.0019784 | 0.0019784 | 0.0019784 | 0.0 | 0.01 Other | | 1.387 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75018 ave 75018 max 75018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75018 Ave neighs/atom = 646.707 Neighbor list builds = 150 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206747 -214.92037 -214.92037 -33.46655 68.279794 19.477722 -188.15717 -214.92037 0 1206800 -214.92303 -214.92303 3.9228335 2.9107634 2.9615211 5.8962161 -214.92303 0 1206900 -214.92321 -214.92321 0.09018483 0.7460401 0.030216783 -0.50570239 -214.92321 0 1207000 -214.92321 -214.92321 0.71835003 1.4377147 -0.29584728 1.0131826 -214.92321 0 1207100 -214.92322 -214.92322 0.00025554622 0.1006572 0.087648427 -0.18753899 -214.92322 0 1207200 -214.92322 -214.92322 0.082917725 0.0616441 0.10340831 0.083700769 -214.92322 0 1207300 -214.92322 -214.92322 -3.788491e-05 -0.00047313598 2.190266e-06 0.00035729098 -214.92322 0 1207365 -214.92322 -214.92322 -0.00021995392 -0.00015303721 -0.00026776072 -0.00023906384 -214.92322 0 Loop time of 26.5792 on 1 procs for 618 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 = -214.920365749 -214.923216218 -214.923216218 Force two-norm initial, final = 0.638227 1.28659e-06 Force max component initial, final = 0.586173 8.33989e-07 Final line search alpha, max atom move = 1 8.33989e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.167 | 24.167 | 24.167 | 0.0 | 90.92 Neigh | 1.1019 | 1.1019 | 1.1019 | 0.0 | 4.15 Comm | 0.46007 | 0.46007 | 0.46007 | 0.0 | 1.73 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.00 Modify | 0.023096 | 0.023096 | 0.023096 | 0.0 | 0.09 Other | | 0.8267 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75054 ave 75054 max 75054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75054 Ave neighs/atom = 647.017 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207365 -214.99857 -214.99857 -33.241955 59.872064 25.203424 -184.80135 -214.99857 0 1207400 -215.00104 -215.00104 -1.9566695 -2.85247 -16.522075 13.504537 -215.00104 0 1207500 -215.00139 -215.00139 -0.13455004 -0.99394852 -0.32290835 0.91320677 -215.00139 0 1207600 -215.0014 -215.0014 0.43408817 0.065908653 1.5951403 -0.35878449 -215.0014 0 1207700 -215.0014 -215.0014 0.01422526 0.013606942 0.025152603 0.003916234 -215.0014 0 1207800 -215.0014 -215.0014 2.6775236e-06 -6.0003334e-06 9.9459477e-06 4.0869566e-06 -215.0014 0 Loop time of 18.9491 on 1 procs for 435 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 = -214.998568007 -215.001397717 -215.001397717 Force two-norm initial, final = 0.621884 2.49409e-07 Force max component initial, final = 0.575572 5.67264e-08 Final line search alpha, max atom move = 0.5 2.83632e-08 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.233 | 16.233 | 16.233 | 0.0 | 85.67 Neigh | 1.4008 | 1.4008 | 1.4008 | 0.0 | 7.39 Comm | 0.33226 | 0.33226 | 0.33226 | 0.0 | 1.75 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.021579 | 0.021579 | 0.021579 | 0.0 | 0.11 Other | | 0.9614 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207800 -215.07259 -215.07259 -31.501205 46.09348 31.783104 -172.3802 -215.07259 0 1207900 -215.07507 -215.07507 -1.1187161 -5.3707804 4.8494076 -2.8347754 -215.07507 0 1208000 -215.07511 -215.07511 0.14245107 -0.048029189 0.3622718 0.1131106 -215.07511 0 1208100 -215.07511 -215.07511 0.3661282 0.44723316 0.4491928 0.20195863 -215.07511 0 1208200 -215.07511 -215.07511 0.0039485458 0.14383006 0.026574874 -0.15855929 -215.07511 0 1208300 -215.07511 -215.07511 5.1285577e-05 0.00029769353 0.00023028801 -0.0003741248 -215.07511 0 1208400 -215.07511 -215.07511 -7.5410683e-06 -1.9492427e-05 2.2951555e-05 -2.6082333e-05 -215.07511 0 1208500 -215.07511 -215.07511 -1.0385743e-06 -9.547686e-07 -4.7627728e-07 -1.6846771e-06 -215.07511 0 1208517 -215.07511 -215.07511 -3.2062802e-08 -2.1011335e-06 2.8069548e-07 1.7242496e-06 -215.07511 0 Loop time of 30.1512 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.072585427 -215.075108788 -215.075108788 Force two-norm initial, final = 0.575617 9.39153e-09 Force max component initial, final = 0.536754 6.53954e-09 Final line search alpha, max atom move = 1 6.53954e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.383 | 27.383 | 27.383 | 0.0 | 90.82 Neigh | 1.193 | 1.193 | 1.193 | 0.0 | 3.96 Comm | 0.62606 | 0.62606 | 0.62606 | 0.0 | 2.08 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.042732 | 0.042732 | 0.042732 | 0.0 | 0.14 Other | | 0.9061 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208517 -215.1381 -215.1381 -27.453476 28.571607 39.481514 -150.41355 -215.1381 0 1208600 -215.14001 -215.14001 -6.0058427 -11.88924 2.6767698 -8.8050584 -215.14001 0 1208700 -215.14006 -215.14006 -0.33297523 0.25005348 -0.99843459 -0.2505446 -215.14006 0 1208800 -215.14006 -215.14006 -0.18615653 -0.44689037 -0.21531081 0.10373161 -215.14006 0 1208900 -215.14006 -215.14006 0.008000888 -0.40405359 0.28536685 0.14268941 -215.14006 0 1209000 -215.14006 -215.14006 -0.0011129407 -0.0039418937 -0.00032017089 0.00092324239 -215.14006 0 1209100 -215.14006 -215.14006 -1.0756312e-05 -1.757571e-05 2.8745153e-06 -1.7567741e-05 -215.14006 0 1209200 -215.14006 -215.14006 2.0360353e-07 -1.4642028e-06 9.4351413e-07 1.1314992e-06 -215.14006 0 1209274 -215.14006 -215.14006 -1.4828093e-07 -4.7543365e-08 -3.022074e-07 -9.509203e-08 -215.14006 0 Loop time of 31.8571 on 1 procs for 757 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.138095379 -215.14006471 -215.14006471 Force two-norm initial, final = 0.502221 1.03222e-09 Force max component initial, final = 0.46825 9.40541e-10 Final line search alpha, max atom move = 1 9.40541e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.063 | 29.063 | 29.063 | 0.0 | 91.23 Neigh | 1.2017 | 1.2017 | 1.2017 | 0.0 | 3.77 Comm | 0.60267 | 0.60267 | 0.60267 | 0.0 | 1.89 Output | 0.020768 | 0.020768 | 0.020768 | 0.0 | 0.07 Modify | 0.022484 | 0.022484 | 0.022484 | 0.0 | 0.07 Other | | 0.9466 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209274 -215.19104 -215.19104 -22.139658 6.1452479 47.151848 -119.71607 -215.19104 0 1209300 -215.1921 -215.1921 1.6081696 5.5649231 3.3697193 -4.1101337 -215.1921 0 1209400 -215.19231 -215.19231 0.24176898 -1.1298299 0.83331789 1.021819 -215.19231 0 1209500 -215.19232 -215.19232 -0.00057957169 0.27522084 0.094936054 -0.37189561 -215.19232 0 1209600 -215.19232 -215.19232 -0.14286917 0.3739117 -0.41433418 -0.38818501 -215.19232 0 1209700 -215.19232 -215.19232 0.1022339 0.039755217 0.14090252 0.12604396 -215.19232 0 1209800 -215.19232 -215.19232 0.00075794878 -0.00097053638 -0.0061278077 0.0093721904 -215.19232 0 1209900 -215.19232 -215.19232 0.00024169663 -0.00028199822 0.0011436179 -0.00013652977 -215.19232 0 1210000 -215.19232 -215.19232 1.427789e-06 2.9032547e-06 9.5180103e-07 4.2831137e-07 -215.19232 0 1210100 -215.19232 -215.19232 -2.6578566e-09 2.441499e-09 4.8225527e-09 -1.5237621e-08 -215.19232 0 1210200 -215.19232 -215.19232 -2.5136483e-09 4.5974616e-09 -7.6793584e-09 -4.4590479e-09 -215.19232 0 1210242 -215.19232 -215.19232 -2.1006405e-09 2.4475459e-09 -1.2216852e-08 3.4673847e-09 -215.19232 0 Loop time of 40.3389 on 1 procs for 968 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.191038715 -215.192324795 -215.192324795 Force two-norm initial, final = 0.408914 4.27074e-11 Force max component initial, final = 0.372616 3.80138e-11 Final line search alpha, max atom move = 1 3.80138e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.82 | 36.82 | 36.82 | 0.0 | 91.28 Neigh | 1.3218 | 1.3218 | 1.3218 | 0.0 | 3.28 Comm | 0.51503 | 0.51503 | 0.51503 | 0.0 | 1.28 Output | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.00 Modify | 0.023108 | 0.023108 | 0.023108 | 0.0 | 0.06 Other | | 1.659 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 100 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210242 -215.22826 -215.22826 -15.325052 -17.561058 54.745761 -83.15986 -215.22826 0 1210300 -215.22887 -215.22887 -2.0960974 2.9395788 -3.2679077 -5.9599634 -215.22887 0 1210400 -215.2289 -215.2289 1.7154345 2.1996318 2.3404458 0.60622576 -215.2289 0 1210500 -215.22891 -215.22891 0.57061433 -0.37153992 1.5851503 0.49823261 -215.22891 0 1210600 -215.22891 -215.22891 0.001728635 0.058588088 -0.015976887 -0.037425296 -215.22891 0 1210700 -215.22891 -215.22891 0.00017597066 0.00051225565 -0.0023157775 0.0023314338 -215.22891 0 1210742 -215.22891 -215.22891 0.00077760338 0.00079387491 0.00071233351 0.00082660171 -215.22891 0 Loop time of 21.8396 on 1 procs for 500 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.228262275 -215.228913411 -215.228913411 Force two-norm initial, final = 0.319681 5.24616e-06 Force max component initial, final = 0.258797 2.5728e-06 Final line search alpha, max atom move = 1 2.5728e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.071 | 19.071 | 19.071 | 0.0 | 87.32 Neigh | 1.5195 | 1.5195 | 1.5195 | 0.0 | 6.96 Comm | 0.47588 | 0.47588 | 0.47588 | 0.0 | 2.18 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.0013368 | 0.0013368 | 0.0013368 | 0.0 | 0.01 Other | | 0.7715 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 126 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210742 -215.24823 -215.24823 -8.0048011 -41.766263 61.565584 -43.813724 -215.24823 0 1210800 -215.24845 -215.24845 0.3459706 0.37826891 0.31841964 0.34122326 -215.24845 0 1210900 -215.24845 -215.24845 -0.051842152 0.24752129 -0.020334559 -0.38271318 -215.24845 0 1211000 -215.24845 -215.24845 0.052073917 0.062355408 0.17129438 -0.077428041 -215.24845 0 1211100 -215.24845 -215.24845 -0.00028075719 0.0018829141 0.0018761427 -0.0046013284 -215.24845 0 1211200 -215.24845 -215.24845 0.0079343072 0.0071523451 0.0080579059 0.0085926707 -215.24845 0 1211291 -215.24845 -215.24845 0.00095367441 0.0012347852 0.00085335641 0.00077288163 -215.24845 0 Loop time of 22.7945 on 1 procs for 549 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.248230611 -215.248452441 -215.248452441 Force two-norm initial, final = 0.27043 6.65184e-06 Force max component initial, final = 0.191576 3.84283e-06 Final line search alpha, max atom move = 1 3.84283e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.964 | 20.964 | 20.964 | 0.0 | 91.97 Neigh | 0.51769 | 0.51769 | 0.51769 | 0.0 | 2.27 Comm | 0.39586 | 0.39586 | 0.39586 | 0.0 | 1.74 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0016496 | 0.0016496 | 0.0016496 | 0.0 | 0.01 Other | | 0.915 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74950 ave 74950 max 74950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74950 Ave neighs/atom = 646.121 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 : 1211291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211291 -215.25136 -215.25136 -1.0935601 -62.369935 65.441207 -6.3519528 -215.25136 0 1211300 -215.25143 -215.25143 0.84231845 1.5737556 -0.73783119 1.6910309 -215.25143 0 1211400 -215.25143 -215.25143 0.078706054 -0.048144227 -0.12188899 0.40615138 -215.25143 0 1211500 -215.25143 -215.25143 0.065145759 -0.21242913 0.20659473 0.20127168 -215.25143 0 1211600 -215.25143 -215.25143 -0.042254348 -0.10001728 -0.013406757 -0.013339005 -215.25143 0 1211700 -215.25143 -215.25143 -0.00040719249 -0.0025694531 0.0022855612 -0.00093768562 -215.25143 0 1211800 -215.25143 -215.25143 0.0044988396 0.0027477196 0.0014551565 0.0092936426 -215.25143 0 1211900 -215.25143 -215.25143 0.007850305 0.0067901369 0.0085112682 0.0082495099 -215.25143 0 1211997 -215.25143 -215.25143 -2.203233e-06 -3.5962173e-06 -7.2358995e-05 6.9345513e-05 -215.25143 0 Loop time of 28.7311 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 = -215.251364315 -215.25143441 -215.25143441 Force two-norm initial, final = 0.282106 2.79386e-06 Force max component initial, final = 0.203626 6.346e-07 Final line search alpha, max atom move = 0.5 3.173e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.884 | 26.884 | 26.884 | 0.0 | 93.57 Neigh | 0.1873 | 0.1873 | 0.1873 | 0.0 | 0.65 Comm | 0.47079 | 0.47079 | 0.47079 | 0.0 | 1.64 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.0019803 | 0.0019803 | 0.0019803 | 0.0 | 0.01 Other | | 1.187 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211997 -215.23995 -215.23995 4.6289706 -79.606452 66.955087 26.538276 -215.23995 0 1212000 -215.24003 -215.24003 -2.8382199 -6.8619378 -5.6332756 3.9805537 -215.24003 0 1212100 -215.2401 -215.2401 1.1400917 1.4077563 0.61356533 1.3989535 -215.2401 0 1212200 -215.2401 -215.2401 0.10602258 0.1992309 0.48103367 -0.36219682 -215.2401 0 1212300 -215.2401 -215.2401 -0.22203253 -0.26314862 -0.046457979 -0.35649098 -215.2401 0 1212400 -215.2401 -215.2401 0.0062831781 -0.005302837 0.026396052 -0.0022436805 -215.2401 0 1212500 -215.2401 -215.2401 -0.00062204352 0.0032087385 0.00027642436 -0.0053512934 -215.2401 0 1212530 -215.2401 -215.2401 3.227986e-05 -0.00017289938 8.3432078e-05 0.00018630688 -215.2401 0 Loop time of 21.8958 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 = -215.239952467 -215.240098069 -215.240098069 Force two-norm initial, final = 0.334572 5.32697e-06 Force max component initial, final = 0.2477 1.3899e-06 Final line search alpha, max atom move = 1 1.3899e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.377 | 20.377 | 20.377 | 0.0 | 93.06 Neigh | 0.33455 | 0.33455 | 0.33455 | 0.0 | 1.53 Comm | 0.41644 | 0.41644 | 0.41644 | 0.0 | 1.90 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0013676 | 0.0013676 | 0.0013676 | 0.0 | 0.01 Other | | 0.7664 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74798 ave 74798 max 74798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74798 Ave neighs/atom = 644.81 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 : 1212530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212530 -215.2176 -215.2176 9.7456926 -88.887029 66.002518 52.121589 -215.2176 0 1212600 -215.21792 -215.21792 1.6589037 0.57670381 3.0233621 1.3766453 -215.21792 0 1212700 -215.21792 -215.21792 -0.038385474 0.12130367 -0.19117504 -0.045285051 -215.21792 0 1212800 -215.21792 -215.21792 -0.086881442 0.065926144 -0.13681302 -0.18975745 -215.21792 0 1212900 -215.21792 -215.21792 -0.00088827384 0.021129158 -0.016336696 -0.0074572831 -215.21792 0 1213000 -215.21792 -215.21792 0.0014600361 -0.00053888363 0.0010201452 0.0038988467 -215.21792 0 1213100 -215.21792 -215.21792 -5.5220904e-05 -7.4658397e-05 3.6208767e-05 -0.00012721308 -215.21792 0 1213200 -215.21792 -215.21792 8.5642778e-07 -8.6612154e-07 1.9523535e-06 1.4830514e-06 -215.21792 0 1213300 -215.21792 -215.21792 -6.4041564e-09 -1.8904879e-08 -9.6090171e-09 9.3014266e-09 -215.21792 0 1213400 -215.21792 -215.21792 -4.4562993e-09 -1.7134499e-09 6.2360755e-11 -1.1717809e-08 -215.21792 0 1213500 -215.21792 -215.21792 5.6675429e-10 5.8934397e-10 7.772555e-10 3.3366339e-10 -215.21792 0 1213513 -215.21792 -215.21792 -4.9017634e-11 -2.9053216e-10 2.8676232e-11 1.1480303e-10 -215.21792 0 Loop time of 40.3006 on 1 procs for 983 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.217595465 -215.217920965 -215.217920965 Force two-norm initial, final = 0.382421 1.65836e-12 Force max component initial, final = 0.276585 9.04441e-13 Final line search alpha, max atom move = 1 9.04441e-13 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.484 | 37.484 | 37.484 | 0.0 | 93.01 Neigh | 0.57099 | 0.57099 | 0.57099 | 0.0 | 1.42 Comm | 0.73827 | 0.73827 | 0.73827 | 0.0 | 1.83 Output | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.00 Modify | 0.0026879 | 0.0026879 | 0.0026879 | 0.0 | 0.01 Other | | 1.504 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 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 : 1213513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213513 -215.18848 -215.18848 12.539345 -92.505414 61.652482 68.470967 -215.18848 0 1213600 -215.18894 -215.18894 0.07147487 0.067064834 0.80444967 -0.65708989 -215.18894 0 1213700 -215.18897 -215.18897 0.0053793778 -0.19063804 0.025582662 0.18119351 -215.18897 0 1213800 -215.18897 -215.18897 -0.10295838 -0.27891196 -0.041638264 0.01167509 -215.18897 0 1213900 -215.18897 -215.18897 -0.0001136127 -0.0044290686 0.0036550922 0.00043313831 -215.18897 0 1214000 -215.18897 -215.18897 0.00011117189 0.00010396338 0.00014238415 8.7168137e-05 -215.18897 0 1214100 -215.18897 -215.18897 -1.3934675e-07 1.7600044e-06 8.7689401e-07 -3.0549387e-06 -215.18897 0 1214200 -215.18897 -215.18897 -4.3129029e-08 -1.7949952e-08 -8.3969867e-08 -2.7467268e-08 -215.18897 0 1214201 -215.18897 -215.18897 1.8008695e-08 1.2513221e-08 6.9638132e-08 -2.8125267e-08 -215.18897 0 Loop time of 28.9739 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.188481955 -215.188965373 -215.188965373 Force two-norm initial, final = 0.408899 3.27893e-10 Force max component initial, final = 0.287862 2.1666e-10 Final line search alpha, max atom move = 1 2.1666e-10 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.23 | 26.23 | 26.23 | 0.0 | 90.53 Neigh | 1.2124 | 1.2124 | 1.2124 | 0.0 | 4.18 Comm | 0.45609 | 0.45609 | 0.45609 | 0.0 | 1.57 Output | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.00 Modify | 0.0018559 | 0.0018559 | 0.0018559 | 0.0 | 0.01 Other | | 1.073 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74422 ave 74422 max 74422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74422 Ave neighs/atom = 641.569 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214201 -215.15675 -215.15675 13.327554 -89.752578 55.582891 74.152348 -215.15675 0 1214300 -215.15728 -215.15728 1.5078767 1.5989156 2.2874816 0.63723311 -215.15728 0 1214400 -215.15729 -215.15729 0.37598612 0.64970666 1.0048935 -0.52664181 -215.15729 0 1214500 -215.15729 -215.15729 -0.18852528 0.36745349 -0.46303985 -0.46998947 -215.15729 0 1214600 -215.1573 -215.1573 0.0020206839 -0.011055807 -0.0026599033 0.019777762 -215.1573 0 1214700 -215.1573 -215.1573 0.00057166409 -0.00013961837 -9.5039895e-05 0.0019496505 -215.1573 0 1214800 -215.1573 -215.1573 0.0053631992 0.0012090728 0.0142579 0.00062262435 -215.1573 0 1214900 -215.1573 -215.1573 0.00020430757 -0.00028531111 8.4079821e-05 0.000814154 -215.1573 0 1215000 -215.1573 -215.1573 1.4441397e-05 1.1885172e-05 1.1897798e-05 1.9541221e-05 -215.1573 0 1215100 -215.1573 -215.1573 1.1119047e-08 2.9552474e-09 9.0681555e-09 2.1333739e-08 -215.1573 0 1215169 -215.1573 -215.1573 -2.5292885e-09 -2.3057117e-09 -1.4306198e-09 -3.8515341e-09 -215.1573 0 Loop time of 39.8413 on 1 procs for 968 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.15675398 -215.15729587 -215.15729587 Force two-norm initial, final = 0.404637 1.60503e-11 Force max component initial, final = 0.279317 1.19848e-11 Final line search alpha, max atom move = 1 1.19848e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.902 | 36.902 | 36.902 | 0.0 | 92.62 Neigh | 0.85018 | 0.85018 | 0.85018 | 0.0 | 2.13 Comm | 0.66184 | 0.66184 | 0.66184 | 0.0 | 1.66 Output | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.00 Modify | 0.0025401 | 0.0025401 | 0.0025401 | 0.0 | 0.01 Other | | 1.425 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74126 ave 74126 max 74126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74126 Ave neighs/atom = 639.017 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215169 -215.12604 -215.12604 13.808079 -79.347972 47.284691 73.487516 -215.12604 0 1215200 -215.12649 -215.12649 -4.956056 -5.3047261 -2.449412 -7.1140298 -215.12649 0 1215300 -215.12654 -215.12654 -0.37346684 2.3409544 -1.1588078 -2.3025471 -215.12654 0 1215400 -215.12654 -215.12654 -0.24355126 -0.67419272 0.18020871 -0.23666976 -215.12654 0 1215500 -215.12654 -215.12654 0.012198375 -0.012459479 -0.021345512 0.070400116 -215.12654 0 1215600 -215.12654 -215.12654 -0.033356771 -0.015706796 -0.02255303 -0.061810486 -215.12654 0 1215700 -215.12654 -215.12654 -1.9085247e-06 0.00023585438 -0.0002365453 -5.0346561e-06 -215.12654 0 1215800 -215.12654 -215.12654 -9.9284412e-09 -1.4625778e-08 -5.0200096e-08 3.5040551e-08 -215.12654 0 1215844 -215.12654 -215.12654 8.5388041e-09 3.220758e-08 2.4110032e-08 -3.07012e-08 -215.12654 0 Loop time of 27.9783 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.126041197 -215.126538734 -215.126538734 Force two-norm initial, final = 0.370613 2.80303e-10 Force max component initial, final = 0.246958 1.00281e-10 Final line search alpha, max atom move = 1 1.00281e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.783 | 25.783 | 25.783 | 0.0 | 92.15 Neigh | 0.72294 | 0.72294 | 0.72294 | 0.0 | 2.58 Comm | 0.3848 | 0.3848 | 0.3848 | 0.0 | 1.38 Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.00 Modify | 0.0017724 | 0.0017724 | 0.0017724 | 0.0 | 0.01 Other | | 1.085 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74158 ave 74158 max 74158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74158 Ave neighs/atom = 639.293 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215844 -215.09935 -215.09935 11.636432 -66.079382 37.492613 63.496067 -215.09935 0 1215900 -215.09971 -215.09971 -0.12482795 -2.5354482 1.076422 1.0845424 -215.09971 0 1216000 -215.09972 -215.09972 -0.22012719 -0.3796 0.1722374 -0.45301898 -215.09972 0 1216100 -215.09972 -215.09972 0.14760479 0.048913972 0.31356164 0.08033875 -215.09972 0 1216200 -215.09972 -215.09972 -0.022959932 -0.19962505 -0.06321178 0.19395703 -215.09972 0 1216300 -215.09972 -215.09972 -0.00093644772 0.00099879627 -0.0022620814 -0.001546058 -215.09972 0 1216356 -215.09972 -215.09972 -5.6409935e-06 -6.35917e-08 -3.1333713e-06 -1.3726017e-05 -215.09972 0 Loop time of 21.1512 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.099353309 -215.099721897 -215.099721897 Force two-norm initial, final = 0.311129 2.90917e-07 Force max component initial, final = 0.20568 6.21185e-08 Final line search alpha, max atom move = 1 6.21185e-08 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.54 | 19.54 | 19.54 | 0.0 | 92.38 Neigh | 0.45112 | 0.45112 | 0.45112 | 0.0 | 2.13 Comm | 0.30656 | 0.30656 | 0.30656 | 0.0 | 1.45 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.021776 | 0.021776 | 0.021776 | 0.0 | 0.10 Other | | 0.8312 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74354 ave 74354 max 74354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74354 Ave neighs/atom = 640.983 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 : 1216356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216356 -215.07894 -215.07894 9.032707 -49.291586 27.348549 49.041158 -215.07894 0 1216400 -215.07914 -215.07914 -0.63157222 -0.35290065 -0.5301425 -1.0116735 -215.07914 0 1216500 -215.07915 -215.07915 -0.28706954 -0.088753009 -0.52589352 -0.24656207 -215.07915 0 1216600 -215.07915 -215.07915 -0.18735391 -0.31620574 -0.0967757 -0.14908029 -215.07915 0 1216700 -215.07915 -215.07915 -0.065870836 0.081161611 -0.21616815 -0.06260597 -215.07915 0 1216800 -215.07915 -215.07915 0.0097647511 0.0065602732 0.014578975 0.0081550054 -215.07915 0 1216900 -215.07915 -215.07915 7.6186927e-06 -1.8226066e-05 7.3288455e-05 -3.2206311e-05 -215.07915 0 1217000 -215.07915 -215.07915 -2.8973245e-06 -2.9129757e-05 1.5544371e-05 4.8934117e-06 -215.07915 0 1217100 -215.07915 -215.07915 4.1511679e-07 4.1325317e-07 2.7837652e-07 5.5372067e-07 -215.07915 0 1217187 -215.07915 -215.07915 -9.8442696e-08 -7.296616e-07 5.8116669e-07 -1.4683319e-07 -215.07915 0 Loop time of 33.9655 on 1 procs for 831 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.078938246 -215.079154569 -215.079154569 Force two-norm initial, final = 0.234877 2.95291e-09 Force max component initial, final = 0.153438 2.27188e-09 Final line search alpha, max atom move = 1 2.27188e-09 Iterations, force evaluations = 831 1661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.631 | 31.631 | 31.631 | 0.0 | 93.13 Neigh | 0.44333 | 0.44333 | 0.44333 | 0.0 | 1.31 Comm | 0.54847 | 0.54847 | 0.54847 | 0.0 | 1.61 Output | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.00 Modify | 0.0022013 | 0.0022013 | 0.0022013 | 0.0 | 0.01 Other | | 1.34 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74338 ave 74338 max 74338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74338 Ave neighs/atom = 640.845 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 : 1217187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217187 -215.06634 -215.06634 5.3390963 -29.924699 16.00448 29.937508 -215.06634 0 1217200 -215.06641 -215.06641 -6.2343241 -0.25533155 -6.5812857 -11.866355 -215.06641 0 1217300 -215.06642 -215.06642 -0.74420476 -0.65833687 -0.74213525 -0.83214218 -215.06642 0 1217400 -215.06643 -215.06643 -0.60801055 -0.22244182 -0.33002369 -1.2715661 -215.06643 0 1217500 -215.06643 -215.06643 -0.2782609 -0.30072911 -0.19697724 -0.33707635 -215.06643 0 1217600 -215.06643 -215.06643 -0.016798334 -0.011270683 -0.0012142196 -0.037910098 -215.06643 0 1217655 -215.06643 -215.06643 -0.012224557 -0.018278732 -0.018074323 -0.0003206172 -215.06643 0 Loop time of 20.2253 on 1 procs for 468 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 = -215.066344495 -215.066428193 -215.066428193 Force two-norm initial, final = 0.142353 9.75495e-05 Force max component initial, final = 0.0931968 5.69107e-05 Final line search alpha, max atom move = 1 5.69107e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.918 | 18.918 | 18.918 | 0.0 | 93.53 Neigh | 0.21826 | 0.21826 | 0.21826 | 0.0 | 1.08 Comm | 0.31246 | 0.31246 | 0.31246 | 0.0 | 1.54 Output | 0.020733 | 0.020733 | 0.020733 | 0.0 | 0.10 Modify | 0.0012264 | 0.0012264 | 0.0012264 | 0.0 | 0.01 Other | | 0.7551 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74158 ave 74158 max 74158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74158 Ave neighs/atom = 639.293 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217655 -215.06246 -215.06246 1.79391 -9.4252087 5.0650148 9.741924 -215.06246 0 1217700 -215.06247 -215.06247 -0.016849335 -0.065791541 -0.0036225641 0.0188661 -215.06247 0 1217800 -215.06247 -215.06247 0.230696 0.31377308 0.20710783 0.1712071 -215.06247 0 1217900 -215.06247 -215.06247 -0.036500166 -0.0048341772 -0.067840372 -0.03682595 -215.06247 0 1218000 -215.06247 -215.06247 -0.069157276 -0.14544182 -0.035403993 -0.026626017 -215.06247 0 1218100 -215.06247 -215.06247 -0.013792106 -0.013020799 -0.017830589 -0.010524931 -215.06247 0 1218200 -215.06247 -215.06247 0.0002952672 0.00026254163 0.00024900278 0.00037425717 -215.06247 0 1218231 -215.06247 -215.06247 -0.00060789448 -0.00064547246 -0.00066333843 -0.00051487255 -215.06247 0 Loop time of 24.7211 on 1 procs for 576 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 = -215.062457398 -215.062468497 -215.062468497 Force two-norm initial, final = 0.0456577 3.32221e-06 Force max component initial, final = 0.0303281 2.06506e-06 Final line search alpha, max atom move = 1 2.06506e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.151 | 23.151 | 23.151 | 0.0 | 93.65 Neigh | 0.11832 | 0.11832 | 0.11832 | 0.0 | 0.48 Comm | 0.41622 | 0.41622 | 0.41622 | 0.0 | 1.68 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0016584 | 0.0016584 | 0.0016584 | 0.0 | 0.01 Other | | 1.033 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74178 ave 74178 max 74178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74178 Ave neighs/atom = 639.466 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218231 -215.06752 -215.06752 -2.420927 11.295371 -6.6099269 -11.948225 -215.06752 0 1218300 -215.06754 -215.06754 0.054529583 -0.025244931 0.061656189 0.12717749 -215.06754 0 1218400 -215.06754 -215.06754 0.094892883 -0.0092921714 0.14573885 0.14823197 -215.06754 0 1218500 -215.06754 -215.06754 0.0014147135 0.00322872 -0.0030201462 0.0040355666 -215.06754 0 1218586 -215.06754 -215.06754 0.00083504908 0.00086508962 0.00081166944 0.00082838819 -215.06754 0 Loop time of 15.3446 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 = energy tolerance Energy initial, next-to-last, final = -215.067522448 -215.067537815 -215.067537815 Force two-norm initial, final = 0.0558705 4.87343e-06 Force max component initial, final = 0.0371971 2.69303e-06 Final line search alpha, max atom move = 1 2.69303e-06 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.534 | 14.534 | 14.534 | 0.0 | 94.72 Neigh | 0.12277 | 0.12277 | 0.12277 | 0.0 | 0.80 Comm | 0.141 | 0.141 | 0.141 | 0.0 | 0.92 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.01 Other | | 0.5455 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 1218586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218586 -215.0812 -215.0812 -6.5187744 31.478203 -17.596844 -33.437683 -215.0812 0 1218600 -215.08127 -215.08127 -1.4132884 3.9787481 -1.1199913 -7.098622 -215.08127 0 1218700 -215.08129 -215.08129 -1.0032907 -2.0204456 -0.24787308 -0.74155333 -215.08129 0 1218800 -215.08129 -215.08129 0.04679517 0.50135013 -0.28756565 -0.073398971 -215.08129 0 1218900 -215.08129 -215.08129 -0.20087446 -0.15805923 -0.6754747 0.23091054 -215.08129 0 1219000 -215.0813 -215.0813 -0.30243892 -0.19671989 -0.46541939 -0.24517748 -215.0813 0 1219100 -215.0813 -215.0813 -0.00089152646 0.00052175587 -0.0014578048 -0.0017385305 -215.0813 0 1219200 -215.0813 -215.0813 -0.00014069889 -5.2613415e-05 -0.00026713133 -0.00010235192 -215.0813 0 1219204 -215.0813 -215.0813 -1.9127409e-05 -1.0755741e-05 5.3600309e-05 -0.00010022679 -215.0813 0 Loop time of 26.8542 on 1 procs for 618 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 = -215.081198084 -215.081295283 -215.081295283 Force two-norm initial, final = 0.154635 6.37424e-07 Force max component initial, final = 0.104096 3.12035e-07 Final line search alpha, max atom move = 1 3.12035e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.093 | 25.093 | 25.093 | 0.0 | 93.44 Neigh | 0.35663 | 0.35663 | 0.35663 | 0.0 | 1.33 Comm | 0.44701 | 0.44701 | 0.44701 | 0.0 | 1.66 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.022124 | 0.022124 | 0.022124 | 0.0 | 0.08 Other | | 0.9347 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74346 ave 74346 max 74346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74346 Ave neighs/atom = 640.914 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 : 1219204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219204 -215.10249 -215.10249 -9.2637795 50.121833 -28.227598 -49.685573 -215.10249 0 1219300 -215.10271 -215.10271 -0.80448623 0.34033153 -1.3068552 -1.446935 -215.10271 0 1219400 -215.10272 -215.10272 -0.11735079 -0.064992281 0.098423511 -0.38548359 -215.10272 0 1219500 -215.10272 -215.10272 -0.056801842 -0.061596637 -0.043021471 -0.065787418 -215.10272 0 1219600 -215.10272 -215.10272 0.00031008934 0.014020589 0.024957014 -0.038047334 -215.10272 0 1219700 -215.10272 -215.10272 1.3747735e-05 3.9716781e-07 5.3088703e-05 -1.2242666e-05 -215.10272 0 1219800 -215.10272 -215.10272 8.4549178e-06 1.0451082e-05 5.4995404e-06 9.4141308e-06 -215.10272 0 1219900 -215.10272 -215.10272 -2.9793888e-08 1.3303264e-09 -7.0914558e-08 -1.9797433e-08 -215.10272 0 1220000 -215.10272 -215.10272 -7.5254939e-09 -1.3664399e-08 8.6494541e-11 -8.9985773e-09 -215.10272 0 1220098 -215.10272 -215.10272 7.7170287e-10 3.0294342e-10 7.8082357e-10 1.2313416e-09 -215.10272 0 Loop time of 37.0784 on 1 procs for 894 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.102487369 -215.102715914 -215.102715914 Force two-norm initial, final = 0.238959 5.16078e-12 Force max component initial, final = 0.15603 3.83346e-12 Final line search alpha, max atom move = 1 3.83346e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.04 | 34.04 | 34.04 | 0.0 | 91.81 Neigh | 0.68897 | 0.68897 | 0.68897 | 0.0 | 1.86 Comm | 0.68449 | 0.68449 | 0.68449 | 0.0 | 1.85 Output | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.00 Modify | 0.0025396 | 0.0025396 | 0.0025396 | 0.0 | 0.01 Other | | 1.662 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74366 ave 74366 max 74366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74366 Ave neighs/atom = 641.086 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220098 -215.12975 -215.12975 -11.870391 66.212037 -38.271289 -63.551921 -215.12975 0 1220100 -215.12982 -215.12982 -7.1311474 -9.4728053 -8.1024207 -3.8182161 -215.12982 0 1220200 -215.13012 -215.13012 0.60588597 2.8108773 -1.3332888 0.3400695 -215.13012 0 1220300 -215.13013 -215.13013 0.31480859 0.61582911 -0.07055052 0.39914718 -215.13013 0 1220400 -215.13013 -215.13013 -0.0026699069 0.031480622 -0.027177395 -0.012312948 -215.13013 0 1220500 -215.13013 -215.13013 0.0044501226 0.0046098128 0.0033739436 0.0053666112 -215.13013 0 1220600 -215.13013 -215.13013 0.00029904081 -0.0020707046 0.00025828858 0.0027095385 -215.13013 0 1220700 -215.13013 -215.13013 8.4221087e-06 5.4891282e-06 1.0999198e-05 8.7779994e-06 -215.13013 0 1220749 -215.13013 -215.13013 -5.6206466e-07 -6.1124426e-06 2.8019172e-06 1.6243315e-06 -215.13013 0 Loop time of 27.0469 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 = -215.129751554 -215.13013008 -215.13013008 Force two-norm initial, final = 0.31242 2.35605e-08 Force max component initial, final = 0.206106 1.90204e-08 Final line search alpha, max atom move = 1 1.90204e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.965 | 24.965 | 24.965 | 0.0 | 92.30 Neigh | 0.64994 | 0.64994 | 0.64994 | 0.0 | 2.40 Comm | 0.56848 | 0.56848 | 0.56848 | 0.0 | 2.10 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.022111 | 0.022111 | 0.022111 | 0.0 | 0.08 Other | | 0.8415 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220749 -215.16065 -215.16065 -13.188568 78.964105 -47.311978 -71.21783 -215.16065 0 1220800 -215.16112 -215.16112 -0.61937496 -1.3177974 -0.66348342 0.12315595 -215.16112 0 1220900 -215.16114 -215.16114 -0.028899331 -0.089450258 0.04400125 -0.041248984 -215.16114 0 1221000 -215.16114 -215.16114 -0.049938763 -0.12464288 -0.16883652 0.14366311 -215.16114 0 1221100 -215.16114 -215.16114 0.0010493476 0.0016102723 -0.0001346263 0.0016723967 -215.16114 0 1221200 -215.16114 -215.16114 9.083823e-06 1.4392177e-07 7.1723293e-06 1.9935218e-05 -215.16114 0 1221300 -215.16114 -215.16114 1.1456613e-09 9.9364925e-09 1.2082258e-09 -7.7077345e-09 -215.16114 0 1221400 -215.16114 -215.16114 5.9029253e-09 4.16782e-10 1.2554003e-08 4.7379913e-09 -215.16114 0 1221500 -215.16114 -215.16114 5.7052895e-10 7.3783864e-10 -1.6379509e-10 1.1375433e-09 -215.16114 0 1221600 -215.16114 -215.16114 -5.3535484e-10 -8.7315252e-10 -6.9643639e-10 -3.6475611e-11 -215.16114 0 1221613 -215.16114 -215.16114 1.4617653e-09 2.8918231e-10 3.0873872e-09 1.0087265e-09 -215.16114 0 Loop time of 35.648 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 = -215.16065153 -215.161143611 -215.161143611 Force two-norm initial, final = 0.365402 1.01894e-11 Force max component initial, final = 0.245781 9.61085e-12 Final line search alpha, max atom move = 1 9.61085e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.653 | 32.653 | 32.653 | 0.0 | 91.60 Neigh | 0.8089 | 0.8089 | 0.8089 | 0.0 | 2.27 Comm | 0.60478 | 0.60478 | 0.60478 | 0.0 | 1.70 Output | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.00 Modify | 0.022749 | 0.022749 | 0.022749 | 0.0 | 0.06 Other | | 1.558 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221613 -215.19214 -215.19214 -13.094179 87.43552 -54.979569 -71.738488 -215.19214 0 1221700 -215.19265 -215.19265 0.91631955 2.9904201 -1.8039308 1.5624693 -215.19265 0 1221800 -215.19266 -215.19266 -0.022092118 -0.18736625 -0.044558255 0.16564815 -215.19266 0 1221900 -215.19266 -215.19266 -0.040276162 -0.053019931 0.02206668 -0.089875235 -215.19266 0 1222000 -215.19266 -215.19266 0.022473592 0.013561478 0.012264349 0.041594948 -215.19266 0 1222100 -215.19266 -215.19266 -2.356535e-05 -4.9604029e-06 -9.7402497e-05 3.1666849e-05 -215.19266 0 1222200 -215.19266 -215.19266 -2.527103e-07 -1.369519e-06 -1.2145193e-06 1.8259074e-06 -215.19266 0 1222300 -215.19266 -215.19266 3.5090805e-08 5.2654067e-08 4.369617e-08 8.9221765e-09 -215.19266 0 1222400 -215.19266 -215.19266 -8.3872105e-10 3.4271085e-10 -1.9555014e-09 -9.0337262e-10 -215.19266 0 1222449 -215.19266 -215.19266 4.0950761e-09 1.2571767e-09 1.5601704e-08 -4.5736518e-09 -215.19266 0 Loop time of 34.44 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.192136822 -215.192662006 -215.192662006 Force two-norm initial, final = 0.394382 5.09277e-11 Force max component initial, final = 0.272125 4.8565e-11 Final line search alpha, max atom move = 1 4.8565e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.909 | 31.909 | 31.909 | 0.0 | 92.65 Neigh | 0.64648 | 0.64648 | 0.64648 | 0.0 | 1.88 Comm | 0.6134 | 0.6134 | 0.6134 | 0.0 | 1.78 Output | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.00 Modify | 0.043095 | 0.043095 | 0.043095 | 0.0 | 0.13 Other | | 1.228 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74358 ave 74358 max 74358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74358 Ave neighs/atom = 641.017 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222449 -215.22052 -215.22052 -12.104296 89.545694 -61.04862 -64.809962 -215.22052 0 1222500 -215.22096 -215.22096 -0.0040510014 -0.66195269 1.7889335 -1.1391338 -215.22096 0 1222600 -215.22097 -215.22097 -0.67027609 -0.8486136 -2.335605 1.1733903 -215.22097 0 1222700 -215.22097 -215.22097 0.59380207 0.77891484 0.70555435 0.29693702 -215.22097 0 1222800 -215.22097 -215.22097 -0.13198787 -0.16043696 -0.11608823 -0.11943843 -215.22097 0 1222900 -215.22097 -215.22097 -0.054586501 -0.10335745 -0.061137073 0.00073502061 -215.22097 0 1223000 -215.22097 -215.22097 -0.0071438567 0.0084528145 0.013538593 -0.043422978 -215.22097 0 1223080 -215.22097 -215.22097 -0.0020772501 0.0020585116 0.00025732797 -0.0085475897 -215.22097 0 Loop time of 25.9221 on 1 procs for 631 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.220519436 -215.220974011 -215.220974011 Force two-norm initial, final = 0.395402 2.7674e-05 Force max component initial, final = 0.278669 2.66034e-05 Final line search alpha, max atom move = 1 2.66034e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.826 | 23.826 | 23.826 | 0.0 | 91.91 Neigh | 0.43851 | 0.43851 | 0.43851 | 0.0 | 1.69 Comm | 0.41209 | 0.41209 | 0.41209 | 0.0 | 1.59 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.00 Modify | 0.022085 | 0.022085 | 0.022085 | 0.0 | 0.09 Other | | 1.223 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74686 ave 74686 max 74686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74686 Ave neighs/atom = 643.845 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 : 1223080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223080 -215.2417 -215.2417 -8.7621208 86.603128 -64.948464 -47.941027 -215.2417 0 1223100 -215.24196 -215.24196 0.51717144 -0.059576488 0.19331678 1.417774 -215.24196 0 1223200 -215.24198 -215.24198 -0.052296629 -0.1859799 -1.1297462 1.1588362 -215.24198 0 1223300 -215.24199 -215.24199 0.56297473 0.74755952 0.16182564 0.77953902 -215.24199 0 1223400 -215.242 -215.242 0.031237609 -0.21846434 0.27720326 0.034973909 -215.242 0 1223500 -215.242 -215.242 -0.03775772 0.042445949 -0.10705445 -0.048664664 -215.242 0 1223600 -215.242 -215.242 -0.022305822 -0.0027901601 -0.03987432 -0.024252986 -215.242 0 1223700 -215.242 -215.242 -0.026797006 -0.053494174 0.0028251975 -0.029722042 -215.242 0 1223800 -215.242 -215.242 0.0080848854 0.0088616077 0.0094368005 0.0059562481 -215.242 0 1223900 -215.242 -215.242 1.6912717e-05 1.995897e-05 2.0038042e-05 1.0741138e-05 -215.242 0 1224000 -215.242 -215.242 1.5594282e-08 2.037086e-08 1.4799656e-08 1.1612328e-08 -215.242 0 1224100 -215.242 -215.242 1.7680962e-08 1.7401869e-08 2.4032734e-08 1.1608283e-08 -215.242 0 1224154 -215.242 -215.242 6.2260726e-09 1.8052624e-09 9.4138626e-09 7.4590928e-09 -215.242 0 Loop time of 43.8081 on 1 procs for 1074 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.241701061 -215.2419954 -215.2419954 Force two-norm initial, final = 0.369871 4.82489e-11 Force max component initial, final = 0.269491 2.93012e-11 Final line search alpha, max atom move = 1 2.93012e-11 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.778 | 40.778 | 40.778 | 0.0 | 93.08 Neigh | 0.44875 | 0.44875 | 0.44875 | 0.0 | 1.02 Comm | 0.66579 | 0.66579 | 0.66579 | 0.0 | 1.52 Output | 0.016937 | 0.016937 | 0.016937 | 0.0 | 0.04 Modify | 0.0028844 | 0.0028844 | 0.0028844 | 0.0 | 0.01 Other | | 1.896 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 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 : 1224154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224154 -215.25158 -215.25158 -3.8825347 77.082297 -66.423684 -22.306216 -215.25158 0 1224200 -215.2517 -215.2517 -0.83710804 1.1231934 -2.7909798 -0.84353764 -215.2517 0 1224300 -215.25171 -215.25171 -0.042100824 0.15182907 -0.065058194 -0.21307335 -215.25171 0 1224400 -215.25171 -215.25171 -0.060820888 0.024982293 -0.10945545 -0.09798951 -215.25171 0 1224500 -215.25171 -215.25171 -0.049224365 -0.090717436 -0.18561262 0.12865696 -215.25171 0 1224600 -215.25171 -215.25171 -0.0019388197 -0.0020759757 -0.0019156409 -0.0018248426 -215.25171 0 1224700 -215.25171 -215.25171 8.9340587e-06 0.00024642173 -0.00028019551 6.057595e-05 -215.25171 0 1224800 -215.25171 -215.25171 5.7239497e-09 -8.2239682e-08 3.2765705e-08 6.6645826e-08 -215.25171 0 1224805 -215.25171 -215.25171 1.084102e-08 5.6831518e-09 3.4063815e-08 -7.2239058e-09 -215.25171 0 Loop time of 26.4309 on 1 procs for 651 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 = -215.251579902 -215.251706167 -215.251706167 Force two-norm initial, final = 0.324545 1.23279e-09 Force max component initial, final = 0.239851 3.16978e-10 Final line search alpha, max atom move = 0.5 1.58489e-10 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.817 | 24.817 | 24.817 | 0.0 | 93.90 Neigh | 0.17493 | 0.17493 | 0.17493 | 0.0 | 0.66 Comm | 0.42465 | 0.42465 | 0.42465 | 0.0 | 1.61 Output | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.00 Modify | 0.0017078 | 0.0017078 | 0.0017078 | 0.0 | 0.01 Other | | 1.012 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224805 -215.24667 -215.24667 2.1580483 60.872653 -65.3531 10.954592 -215.24667 0 1224900 -215.24674 -215.24674 -0.21236192 0.25893756 -0.85474989 -0.041273432 -215.24674 0 1225000 -215.24674 -215.24674 0.11550428 0.076148192 0.11926583 0.15109883 -215.24674 0 1225100 -215.24674 -215.24674 -0.0034514097 0.0094360595 -0.0012987117 -0.018491577 -215.24674 0 1225200 -215.24674 -215.24674 0.016113908 0.013561256 0.020810467 0.013970002 -215.24674 0 1225300 -215.24674 -215.24674 -1.1952344e-05 -0.00015840833 6.4418435e-05 5.8132859e-05 -215.24674 0 1225400 -215.24674 -215.24674 2.3553518e-06 5.95718e-05 -1.8686679e-05 -3.3819065e-05 -215.24674 0 1225500 -215.24674 -215.24674 1.4728466e-07 1.8765998e-07 1.3746911e-07 1.167249e-07 -215.24674 0 1225556 -215.24674 -215.24674 1.4407226e-08 8.2511588e-08 -9.8359851e-09 -2.9453926e-08 -215.24674 0 Loop time of 30.503 on 1 procs for 751 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.246669542 -215.246744959 -215.246744959 Force two-norm initial, final = 0.280171 2.74969e-10 Force max component initial, final = 0.203349 2.56671e-10 Final line search alpha, max atom move = 1 2.56671e-10 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.613 | 28.613 | 28.613 | 0.0 | 93.81 Neigh | 0.19077 | 0.19077 | 0.19077 | 0.0 | 0.63 Comm | 0.51263 | 0.51263 | 0.51263 | 0.0 | 1.68 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.00 Modify | 0.0019388 | 0.0019388 | 0.0019388 | 0.0 | 0.01 Other | | 1.184 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 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 : 1225556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225556 -215.22481 -215.22481 9.2406556 39.830419 -61.812127 49.703675 -215.22481 0 1225600 -215.22505 -215.22505 -0.97066913 -0.58772386 -1.6314662 -0.69281734 -215.22505 0 1225700 -215.22507 -215.22507 -0.51027938 0.98289489 -0.076897785 -2.4368352 -215.22507 0 1225800 -215.22507 -215.22507 0.44531559 0.37111714 1.0006194 -0.035789777 -215.22507 0 1225900 -215.22507 -215.22507 -0.028438308 -0.41002739 0.21586777 0.10884469 -215.22507 0 1226000 -215.22507 -215.22507 -0.0083563025 -0.031511922 0.0055783297 0.00086468485 -215.22507 0 1226100 -215.22507 -215.22507 -0.00017777193 -0.00069307405 -0.00057432892 0.00073408716 -215.22507 0 1226200 -215.22507 -215.22507 -9.0798127e-05 -0.00014407258 4.96899e-05 -0.0001780117 -215.22507 0 1226230 -215.22507 -215.22507 -1.1689876e-05 -2.3657612e-05 -1.5292883e-05 3.880866e-06 -215.22507 0 Loop time of 27.7918 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.224806021 -215.225070726 -215.225070726 Force two-norm initial, final = 0.278368 1.43691e-07 Force max component initial, final = 0.192334 7.36043e-08 Final line search alpha, max atom move = 1 7.36043e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.758 | 25.758 | 25.758 | 0.0 | 92.68 Neigh | 0.51572 | 0.51572 | 0.51572 | 0.0 | 1.86 Comm | 0.48832 | 0.48832 | 0.48832 | 0.0 | 1.76 Output | 0.016688 | 0.016688 | 0.016688 | 0.0 | 0.06 Modify | 0.038564 | 0.038564 | 0.038564 | 0.0 | 0.14 Other | | 0.975 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 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 : 1226230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226230 -215.18569 -215.18569 16.661669 15.415059 -55.863744 90.433692 -215.18569 0 1226300 -215.18639 -215.18639 1.1947913 0.83898851 2.2338932 0.51149208 -215.18639 0 1226400 -215.18642 -215.18642 -0.41010458 -1.1502261 1.1248936 -1.2049813 -215.18642 0 1226500 -215.18642 -215.18642 -0.29446708 0.42512906 -0.83806522 -0.47046507 -215.18642 0 1226600 -215.18642 -215.18642 -0.67012384 -0.91222006 -0.830179 -0.26797248 -215.18642 0 1226700 -215.18642 -215.18642 0.091857051 0.12579236 0.076880534 0.072898261 -215.18642 0 1226800 -215.18642 -215.18642 -0.025366304 -0.018474741 -0.066131267 0.0085070964 -215.18642 0 1226900 -215.18642 -215.18642 -0.0032913597 0.0050028404 -0.00014149671 -0.014735423 -215.18642 0 1227000 -215.18642 -215.18642 -7.0885116e-05 0.0003155097 0.0019956349 -0.0025238 -215.18642 0 1227100 -215.18642 -215.18642 -4.9700858e-07 -7.1272898e-07 -7.0711522e-07 -7.1181543e-08 -215.18642 0 1227200 -215.18642 -215.18642 8.2716012e-09 2.5467647e-08 -3.3080927e-08 3.2428084e-08 -215.18642 0 1227300 -215.18642 -215.18642 -3.0266619e-09 -1.2954625e-09 -2.1468559e-09 -5.6376674e-09 -215.18642 0 1227383 -215.18642 -215.18642 -9.1382619e-10 1.0257599e-09 -1.9316412e-09 -1.8355972e-09 -215.18642 0 Loop time of 47.4368 on 1 procs for 1153 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.18568629 -215.186424023 -215.186424023 Force two-norm initial, final = 0.339928 8.98384e-12 Force max component initial, final = 0.281408 6.01263e-12 Final line search alpha, max atom move = 1 6.01263e-12 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.004 | 44.004 | 44.004 | 0.0 | 92.76 Neigh | 0.75544 | 0.75544 | 0.75544 | 0.0 | 1.59 Comm | 0.82945 | 0.82945 | 0.82945 | 0.0 | 1.75 Output | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.00 Modify | 0.023542 | 0.023542 | 0.023542 | 0.0 | 0.05 Other | | 1.824 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227383 -215.13098 -215.13098 23.839592 -9.0281365 -48.410245 128.95716 -215.13098 0 1227400 -215.1322 -215.1322 -20.425988 -2.4433778 -33.079625 -25.754962 -215.1322 0 1227500 -215.1324 -215.1324 -0.18143505 -0.0036006215 -0.26816056 -0.27254398 -215.1324 0 1227600 -215.1324 -215.1324 -0.07049401 -0.84380925 0.38620281 0.24612441 -215.1324 0 1227700 -215.1324 -215.1324 -0.0089555101 0.022510348 0.027707068 -0.077083947 -215.1324 0 1227800 -215.13241 -215.13241 0.002545169 -0.018925556 0.0076951913 0.018865872 -215.13241 0 1227900 -215.13241 -215.13241 0.0021776781 0.0015814502 -0.0048131144 0.0097646987 -215.13241 0 1228000 -215.13241 -215.13241 0.00019179631 0.00026662102 0.00014554308 0.00016322482 -215.13241 0 1228100 -215.13241 -215.13241 -4.7487404e-07 -2.7868631e-07 -8.2619356e-07 -3.1974223e-07 -215.13241 0 1228200 -215.13241 -215.13241 -1.8088012e-08 -1.1018174e-07 -2.4665355e-08 8.0583058e-08 -215.13241 0 1228265 -215.13241 -215.13241 2.7895228e-10 7.1579236e-10 1.4648898e-09 -1.3438253e-09 -215.13241 0 Loop time of 36.114 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.130982208 -215.132405058 -215.132405058 Force two-norm initial, final = 0.438378 1.51206e-11 Force max component initial, final = 0.401325 4.56019e-12 Final line search alpha, max atom move = 1 4.56019e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.666 | 33.666 | 33.666 | 0.0 | 93.22 Neigh | 0.52649 | 0.52649 | 0.52649 | 0.0 | 1.46 Comm | 0.48641 | 0.48641 | 0.48641 | 0.0 | 1.35 Output | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.00 Modify | 0.0024033 | 0.0024033 | 0.0024033 | 0.0 | 0.01 Other | | 1.433 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 49 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 : 1228265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228265 -215.064 -215.064 29.459493 -32.043646 -40.670401 161.09253 -215.064 0 1228300 -215.06595 -215.06595 6.6361981 7.5890476 0.33344109 11.986106 -215.06595 0 1228400 -215.0661 -215.0661 -2.274173 -1.3962095 -5.5917797 0.16547017 -215.0661 0 1228500 -215.06613 -215.06613 0.25193863 0.52153952 0.48519268 -0.2509163 -215.06613 0 1228600 -215.06613 -215.06613 -0.55573246 -0.12226019 -0.6480719 -0.89686529 -215.06613 0 1228700 -215.06613 -215.06613 0.15586416 0.10634756 0.24761407 0.11363084 -215.06613 0 1228800 -215.06613 -215.06613 0.053569885 0.1714263 0.049537206 -0.060253846 -215.06613 0 1228900 -215.06613 -215.06613 0.033898353 0.038458674 0.016897798 0.046338586 -215.06613 0 1229000 -215.06613 -215.06613 0.0021113564 0.068488996 0.10979807 -0.171953 -215.06613 0 1229100 -215.06613 -215.06613 0.014860885 0.013322173 0.016485986 0.014774496 -215.06613 0 1229133 -215.06613 -215.06613 -0.00024884507 -0.00076872446 -2.3534459e-05 4.5723704e-05 -215.06613 0 Loop time of 36.7288 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.063998745 -215.066132025 -215.066132025 Force two-norm initial, final = 0.537658 2.93845e-06 Force max component initial, final = 0.501409 2.39354e-06 Final line search alpha, max atom move = 1 2.39354e-06 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.143 | 33.143 | 33.143 | 0.0 | 90.24 Neigh | 1.5517 | 1.5517 | 1.5517 | 0.0 | 4.22 Comm | 0.60892 | 0.60892 | 0.60892 | 0.0 | 1.66 Output | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.00 Modify | 0.0024979 | 0.0024979 | 0.0024979 | 0.0 | 0.01 Other | | 1.422 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 142 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229133 -214.98892 -214.98892 34.110609 -50.669318 -32.893762 185.89491 -214.98892 0 1229200 -214.99152 -214.99152 2.0699632 2.1678416 1.9953558 2.0466921 -214.99152 0 1229300 -214.99163 -214.99163 0.296652 0.85436096 0.067493062 -0.031898016 -214.99163 0 1229400 -214.99163 -214.99163 -0.097189998 -0.22447988 -0.22861599 0.16152588 -214.99163 0 1229500 -214.99163 -214.99163 0.034781003 0.078724152 -0.019232292 0.044851149 -214.99163 0 1229600 -214.99163 -214.99163 0.0060601353 -0.064895265 0.071781803 0.011293868 -214.99163 0 1229700 -214.99163 -214.99163 0.0016755857 -0.0008564262 0.003518795 0.0023643884 -214.99163 0 1229800 -214.99163 -214.99163 0.00077529398 0.0047662731 -0.006230477 0.0037900858 -214.99163 0 1229898 -214.99163 -214.99163 -0.00070838835 -0.0014151026 0.00010679684 -0.00081685931 -214.99163 0 Loop time of 31.9994 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.988919885 -214.991632687 -214.991632687 Force two-norm initial, final = 0.620749 5.13826e-06 Force max component initial, final = 0.578718 4.40744e-06 Final line search alpha, max atom move = 1 4.40744e-06 Iterations, force evaluations = 765 1529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.798 | 28.798 | 28.798 | 0.0 | 90.00 Neigh | 1.1254 | 1.1254 | 1.1254 | 0.0 | 3.52 Comm | 0.48013 | 0.48013 | 0.48013 | 0.0 | 1.50 Output | 0.020832 | 0.020832 | 0.020832 | 0.0 | 0.07 Modify | 0.022498 | 0.022498 | 0.022498 | 0.0 | 0.07 Other | | 1.552 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 95 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229898 -214.9102 -214.9102 35.429322 -65.226091 -25.942029 197.45609 -214.9102 0 1229900 -214.91045 -214.91045 21.717278 32.100816 29.574971 3.4760462 -214.91045 0 1230000 -214.91318 -214.91318 -1.0027485 -0.071167354 -5.2128214 2.2757433 -214.91318 0 1230100 -214.91319 -214.91319 0.070255397 -0.18214141 0.52630096 -0.13339336 -214.91319 0 1230200 -214.9132 -214.9132 -0.14069945 -0.17979441 -0.1642336 -0.078070339 -214.9132 0 1230300 -214.9132 -214.9132 -0.0074930681 0.0013194241 0.005881584 -0.029680212 -214.9132 0 1230400 -214.9132 -214.9132 0.0036368625 0.0023655581 0.0029760212 0.0055690082 -214.9132 0 1230500 -214.9132 -214.9132 -1.1402805e-05 -0.0005513113 -0.00071048572 0.0012275886 -214.9132 0 1230600 -214.9132 -214.9132 -0.00021724002 -0.0014529988 0.00089229802 -9.1019241e-05 -214.9132 0 1230700 -214.9132 -214.9132 -7.4455734e-06 5.8862261e-05 -8.9541041e-05 8.3420594e-06 -214.9132 0 1230744 -214.9132 -214.9132 6.2202177e-08 -4.0149972e-09 9.1975234e-08 9.8646294e-08 -214.9132 0 Loop time of 35.1524 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -214.910203375 -214.913201935 -214.913201935 Force two-norm initial, final = 0.66537 1.47957e-09 Force max component initial, final = 0.61485 3.07094e-10 Final line search alpha, max atom move = 0.5 1.53547e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.954 | 31.954 | 31.954 | 0.0 | 90.90 Neigh | 1.0559 | 1.0559 | 1.0559 | 0.0 | 3.00 Comm | 0.69164 | 0.69164 | 0.69164 | 0.0 | 1.97 Output | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.00 Modify | 0.018558 | 0.018558 | 0.018558 | 0.0 | 0.05 Other | | 1.431 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75046 ave 75046 max 75046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75046 Ave neighs/atom = 646.948 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230744 -214.83191 -214.83191 35.642899 -73.163462 -19.854418 199.94658 -214.83191 0 1230800 -214.83478 -214.83478 1.0127912 1.0032389 1.3217357 0.71339888 -214.83478 0 1230900 -214.83489 -214.83489 -0.50176178 0.21065991 -1.0544491 -0.66149618 -214.83489 0 1231000 -214.8349 -214.8349 -0.047010485 -0.15399643 -0.051324249 0.064289226 -214.8349 0 1231100 -214.8349 -214.8349 -0.015041056 0.018353149 0.021457874 -0.084934191 -214.8349 0 1231200 -214.8349 -214.8349 0.0018681678 -0.01540187 0.011628092 0.0093782813 -214.8349 0 1231300 -214.8349 -214.8349 0.0019593873 -0.00044148483 0.0031421568 0.0031774899 -214.8349 0 1231400 -214.8349 -214.8349 5.8823268e-05 7.3298588e-05 -4.0839893e-05 0.00014401111 -214.8349 0 1231453 -214.8349 -214.8349 -9.9990989e-08 -1.8367548e-05 1.615599e-06 1.6451976e-05 -214.8349 0 Loop time of 29.744 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.831911436 -214.834896524 -214.834896524 Force two-norm initial, final = 0.67868 7.97368e-08 Force max component initial, final = 0.62276 5.72389e-08 Final line search alpha, max atom move = 1 5.72389e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.113 | 27.113 | 27.113 | 0.0 | 91.16 Neigh | 1.1336 | 1.1336 | 1.1336 | 0.0 | 3.81 Comm | 0.55098 | 0.55098 | 0.55098 | 0.0 | 1.85 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.0018799 | 0.0018799 | 0.0018799 | 0.0 | 0.01 Other | | 0.9437 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75018 ave 75018 max 75018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75018 Ave neighs/atom = 646.707 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231453 -214.85485 -214.85485 -8.8370781 1.4630062 21.898318 -49.872559 -214.85485 0 1231500 -214.85503 -214.85503 2.5962628 7.3631767 3.9205071 -3.4948954 -214.85503 0 1231600 -214.85504 -214.85504 0.065763972 -0.048720489 0.071798716 0.17421369 -214.85504 0 1231700 -214.85504 -214.85504 0.038207281 0.043607814 0.030814282 0.040199748 -214.85504 0 1231800 -214.85504 -214.85504 -0.015748612 -0.0095969477 -0.019872451 -0.017776437 -214.85504 0 1231900 -214.85504 -214.85504 0.0005954741 0.00082729526 0.00078977404 0.000169353 -214.85504 0 1231922 -214.85504 -214.85504 5.2668173e-05 0.00043104475 -0.00047764836 0.00020460813 -214.85504 0 Loop time of 19.6152 on 1 procs for 469 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.854852921 -214.855044975 -214.855044975 Force two-norm initial, final = 0.172784 2.12292e-06 Force max component initial, final = 0.155375 1.48788e-06 Final line search alpha, max atom move = 1 1.48788e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.804 | 17.804 | 17.804 | 0.0 | 90.77 Neigh | 0.64181 | 0.64181 | 0.64181 | 0.0 | 3.27 Comm | 0.43424 | 0.43424 | 0.43424 | 0.0 | 2.21 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.0012987 | 0.0012987 | 0.0012987 | 0.0 | 0.01 Other | | 0.7336 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75046 ave 75046 max 75046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75046 Ave neighs/atom = 646.948 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231922 -214.77977 -214.77977 33.473905 -76.037734 -10.983098 187.44255 -214.77977 0 1232000 -214.7823 -214.7823 -0.60013848 1.0886605 -1.4000921 -1.4889838 -214.7823 0 1232100 -214.78234 -214.78234 -1.1462129 -0.87674911 -1.5593645 -1.002525 -214.78234 0 1232200 -214.78234 -214.78234 0.044097943 0.26033342 -0.21590863 0.087869048 -214.78234 0 1232300 -214.78234 -214.78234 0.032010008 0.017440789 0.00078464048 0.077804595 -214.78234 0 1232400 -214.78234 -214.78234 0.0069529174 -0.018939019 0.0079494001 0.031848371 -214.78234 0 1232469 -214.78234 -214.78234 -6.0509564e-05 -0.0001693135 -1.4177742e-05 1.9625528e-06 -214.78234 0 Loop time of 23.2923 on 1 procs for 547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.779770826 -214.78234317 -214.78234317 Force two-norm initial, final = 0.642632 1.87415e-06 Force max component initial, final = 0.583925 5.27723e-07 Final line search alpha, max atom move = 1 5.27723e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.95 | 20.95 | 20.95 | 0.0 | 89.94 Neigh | 1.131 | 1.131 | 1.131 | 0.0 | 4.86 Comm | 0.20461 | 0.20461 | 0.20461 | 0.0 | 0.88 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.021887 | 0.021887 | 0.021887 | 0.0 | 0.09 Other | | 0.9844 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232469 -214.71345 -214.71345 30.851315 -73.798795 -7.4603794 173.81312 -214.71345 0 1232500 -214.71547 -214.71547 -12.857842 -28.090608 -6.1954761 -4.2874417 -214.71547 0 1232600 -214.7156 -214.7156 -1.0006474 -4.0083026 4.1568371 -3.1504767 -214.7156 0 1232700 -214.71562 -214.71562 -0.49010033 -0.80521204 -0.62746749 -0.037621438 -214.71562 0 1232800 -214.71562 -214.71562 0.032373138 0.046663755 0.028291604 0.022164054 -214.71562 0 1232900 -214.71562 -214.71562 -0.0081021925 -0.0081897347 -0.0070873043 -0.0090295386 -214.71562 0 1233000 -214.71562 -214.71562 -1.4655363e-05 2.9078315e-06 -5.5816869e-05 8.9429503e-06 -214.71562 0 1233100 -214.71562 -214.71562 -1.4721549e-05 -8.2763829e-05 0.00011095571 -7.235653e-05 -214.71562 0 1233200 -214.71562 -214.71562 8.0997798e-06 7.1035422e-06 9.8478495e-06 7.3479476e-06 -214.71562 0 1233300 -214.71562 -214.71562 7.3731054e-09 1.023591e-08 -3.5902347e-10 1.224243e-08 -214.71562 0 1233400 -214.71562 -214.71562 1.395612e-09 2.6626707e-09 9.3118384e-10 5.929816e-10 -214.71562 0 1233401 -214.71562 -214.71562 -2.8484131e-09 -1.3810334e-09 -7.7035566e-09 5.3935076e-10 -214.71562 0 Loop time of 38.6899 on 1 procs for 932 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.713454348 -214.715618237 -214.715618237 Force two-norm initial, final = 0.59933 2.63252e-11 Force max component initial, final = 0.541599 2.40079e-11 Final line search alpha, max atom move = 1 2.40079e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.367 | 35.367 | 35.367 | 0.0 | 91.41 Neigh | 1.1035 | 1.1035 | 1.1035 | 0.0 | 2.85 Comm | 0.69879 | 0.69879 | 0.69879 | 0.0 | 1.81 Output | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.00 Modify | 0.0025527 | 0.0025527 | 0.0025527 | 0.0 | 0.01 Other | | 1.518 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 97 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233401 -214.65556 -214.65556 26.8888 -67.086197 -5.1117046 152.8643 -214.65556 0 1233500 -214.65719 -214.65719 4.861233 1.9889031 7.4108061 5.1839899 -214.65719 0 1233600 -214.65721 -214.65721 -0.099371244 0.67654398 -0.8437379 -0.13091982 -214.65721 0 1233700 -214.65721 -214.65721 0.020680011 -0.093617994 0.29672418 -0.14106615 -214.65721 0 1233800 -214.65721 -214.65721 -0.0018909116 -0.037612119 -0.027287933 0.059227317 -214.65721 0 1233900 -214.65721 -214.65721 -0.001433311 -0.0034495771 0.00814229 -0.0089926459 -214.65721 0 1234000 -214.65721 -214.65721 -1.4822092e-06 -1.3165403e-05 -1.3529043e-05 2.2247819e-05 -214.65721 0 1234100 -214.65721 -214.65721 8.7444171e-07 6.3922818e-07 6.9531682e-07 1.2887801e-06 -214.65721 0 1234168 -214.65721 -214.65721 2.1435723e-09 -7.2208475e-09 6.8827533e-09 6.7688111e-09 -214.65721 0 Loop time of 31.7011 on 1 procs for 767 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.655557358 -214.657208815 -214.657208815 Force two-norm initial, final = 0.529621 1.13782e-10 Force max component initial, final = 0.476433 2.8243e-11 Final line search alpha, max atom move = 1 2.8243e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.024 | 29.024 | 29.024 | 0.0 | 91.56 Neigh | 0.82187 | 0.82187 | 0.82187 | 0.0 | 2.59 Comm | 0.61564 | 0.61564 | 0.61564 | 0.0 | 1.94 Output | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.00 Modify | 0.0020375 | 0.0020375 | 0.0020375 | 0.0 | 0.01 Other | | 1.237 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74802 ave 74802 max 74802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74802 Ave neighs/atom = 644.845 Neighbor list builds = 71 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 : 1234168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234168 -214.60776 -214.60776 22.417643 -57.256055 -3.1911288 127.70011 -214.60776 0 1234200 -214.60881 -214.60881 -18.450024 -18.145511 -17.213787 -19.990774 -214.60881 0 1234300 -214.60889 -214.60889 -0.24332593 0.1801362 -1.2523087 0.34219471 -214.60889 0 1234400 -214.60889 -214.60889 0.093442281 0.32146341 0.10436498 -0.14550155 -214.60889 0 1234500 -214.60889 -214.60889 0.1613442 0.14919098 0.18922948 0.14561215 -214.60889 0 1234600 -214.60889 -214.60889 -0.13671819 -0.077788285 -0.16471755 -0.16764872 -214.60889 0 1234700 -214.60889 -214.60889 0.0021630683 -0.001034588 -0.0011442575 0.0086680503 -214.60889 0 1234800 -214.60889 -214.60889 -0.029660777 -0.029915789 -0.035313673 -0.02375287 -214.60889 0 1234900 -214.60889 -214.60889 4.9588121e-07 0.00051011395 0.00061618777 -0.0011248141 -214.60889 0 1235000 -214.60889 -214.60889 4.4541452e-07 -2.5325153e-06 -8.6836072e-06 1.2552366e-05 -214.60889 0 1235027 -214.60889 -214.60889 1.0669611e-08 2.650515e-08 -1.2205406e-08 1.7709089e-08 -214.60889 0 Loop time of 35.4457 on 1 procs for 859 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 = -214.607758757 -214.608890579 -214.608890579 Force two-norm initial, final = 0.443793 1.2911e-09 Force max component initial, final = 0.398087 2.855e-10 Final line search alpha, max atom move = 0.5 1.4275e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.466 | 32.466 | 32.466 | 0.0 | 91.59 Neigh | 0.92202 | 0.92202 | 0.92202 | 0.0 | 2.60 Comm | 0.45959 | 0.45959 | 0.45959 | 0.0 | 1.30 Output | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.00 Modify | 0.018619 | 0.018619 | 0.018619 | 0.0 | 0.05 Other | | 1.579 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235027 -214.57126 -214.57126 17.143178 -44.632711 -1.711222 97.773467 -214.57126 0 1235100 -214.5719 -214.5719 -0.22569435 -0.28084912 0.066170387 -0.46240431 -214.5719 0 1235200 -214.57192 -214.57192 0.40020032 1.0968888 0.53330837 -0.42959624 -214.57192 0 1235300 -214.57192 -214.57192 0.27873151 -0.39553787 0.46921392 0.76251847 -214.57192 0 1235400 -214.57192 -214.57192 0.096826759 -0.1448994 0.47693888 -0.041559206 -214.57192 0 1235500 -214.57192 -214.57192 -0.00091244763 -0.0031186351 0.0028579917 -0.0024766995 -214.57192 0 1235600 -214.57192 -214.57192 -0.0015292784 -0.0011483969 -0.00084069365 -0.0025987447 -214.57192 0 1235617 -214.57192 -214.57192 0.00032092034 0.0007361115 -0.00042123217 0.0006478817 -214.57192 0 Loop time of 24.678 on 1 procs for 590 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.571256044 -214.571919889 -214.571919889 Force two-norm initial, final = 0.340792 3.34464e-06 Force max component initial, final = 0.304848 2.29575e-06 Final line search alpha, max atom move = 1 2.29575e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.531 | 22.531 | 22.531 | 0.0 | 91.30 Neigh | 0.80436 | 0.80436 | 0.80436 | 0.0 | 3.26 Comm | 0.53182 | 0.53182 | 0.53182 | 0.0 | 2.16 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.001554 | 0.001554 | 0.001554 | 0.0 | 0.01 Other | | 0.8086 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235617 -214.54686 -214.54686 11.689986 -29.926844 -0.6723325 65.669134 -214.54686 0 1235700 -214.54715 -214.54715 0.20137595 0.22108009 0.20873828 0.17430949 -214.54715 0 1235800 -214.54716 -214.54716 0.17899732 0.74687895 -0.48002123 0.27013425 -214.54716 0 1235900 -214.54716 -214.54716 0.17577588 0.081156569 -0.014374291 0.46054537 -214.54716 0 1236000 -214.54716 -214.54716 -0.052590193 -0.22488186 0.10245548 -0.035344197 -214.54716 0 1236100 -214.54716 -214.54716 -0.00029085924 -0.0004833239 -0.00067467805 0.00028542423 -214.54716 0 1236200 -214.54716 -214.54716 -9.1224969e-06 1.0601224e-05 6.8933595e-06 -4.4862074e-05 -214.54716 0 1236300 -214.54716 -214.54716 -3.3443711e-07 -4.0490944e-07 8.4246726e-08 -6.826486e-07 -214.54716 0 1236400 -214.54716 -214.54716 -1.3153778e-08 -1.4551972e-08 -1.4096681e-08 -1.0812681e-08 -214.54716 0 1236500 -214.54716 -214.54716 -4.48482e-09 -1.0556504e-08 -1.1280694e-09 -1.7698865e-09 -214.54716 0 1236569 -214.54716 -214.54716 -2.8035866e-08 -3.0991982e-08 -2.2561933e-08 -3.0553684e-08 -214.54716 0 Loop time of 38.6854 on 1 procs for 952 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.546858055 -214.54715855 -214.54715855 Force two-norm initial, final = 0.228838 1.53945e-10 Force max component initial, final = 0.204778 9.6661e-11 Final line search alpha, max atom move = 1 9.6661e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.996 | 35.996 | 35.996 | 0.0 | 93.05 Neigh | 0.4631 | 0.4631 | 0.4631 | 0.0 | 1.20 Comm | 0.5585 | 0.5585 | 0.5585 | 0.0 | 1.44 Output | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.00 Modify | 0.0026002 | 0.0026002 | 0.0026002 | 0.0 | 0.01 Other | | 1.665 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74682 ave 74682 max 74682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74682 Ave neighs/atom = 643.81 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 : 1236569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236569 -214.53506 -214.53506 5.2035891 -15.116526 -0.62952542 31.356818 -214.53506 0 1236600 -214.53513 -214.53513 -0.28823146 -0.21300162 -0.32761824 -0.32407451 -214.53513 0 1236700 -214.53513 -214.53513 0.0016303572 -0.53783594 0.060892408 0.48183461 -214.53513 0 1236800 -214.53513 -214.53513 -0.19988615 -0.13237461 -0.25231413 -0.2149697 -214.53513 0 1236900 -214.53513 -214.53513 0.013738611 0.011326969 0.021736455 0.0081524089 -214.53513 0 1236999 -214.53513 -214.53513 0.0070415342 0.0041117385 0.0052810541 0.01173181 -214.53513 0 Loop time of 17.4963 on 1 procs for 430 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.535057164 -214.535131953 -214.535131953 Force two-norm initial, final = 0.110533 4.25425e-05 Force max component initial, final = 0.0977903 3.65862e-05 Final line search alpha, max atom move = 1 3.65862e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.217 | 16.217 | 16.217 | 0.0 | 92.69 Neigh | 0.2233 | 0.2233 | 0.2233 | 0.0 | 1.28 Comm | 0.27052 | 0.27052 | 0.27052 | 0.0 | 1.55 Output | 0.020581 | 0.020581 | 0.020581 | 0.0 | 0.12 Modify | 0.0012126 | 0.0012126 | 0.0012126 | 0.0 | 0.01 Other | | 0.7633 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74658 ave 74658 max 74658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74658 Ave neighs/atom = 643.603 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236999 -214.53609 -214.53609 -0.27873312 1.4038755 0.088881028 -2.3289558 -214.53609 0 1237000 -214.53609 -214.53609 0.410205 -0.20871982 -0.090333436 1.5296683 -214.53609 0 1237100 -214.53609 -214.53609 -0.0048555809 0.1623332 -0.059762057 -0.11713789 -214.53609 0 1237200 -214.53609 -214.53609 -0.010007937 -0.071977583 0.0707889 -0.028835129 -214.53609 0 1237300 -214.53609 -214.53609 -0.0010837622 -0.0020063072 0.0052373776 -0.0064823568 -214.53609 0 1237400 -214.53609 -214.53609 0.00024459327 7.308694e-05 0.00037316324 0.00028752964 -214.53609 0 1237500 -214.53609 -214.53609 8.3423187e-06 1.1253203e-05 1.1550573e-05 2.2231802e-06 -214.53609 0 1237600 -214.53609 -214.53609 1.3557241e-09 -1.2793424e-09 8.1207187e-09 -2.774204e-09 -214.53609 0 1237681 -214.53609 -214.53609 2.5584277e-10 -1.0397227e-08 -1.1450743e-08 2.2615499e-08 -214.53609 0 Loop time of 27.4269 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.536087425 -214.536093795 -214.536093795 Force two-norm initial, final = 0.0104867 1.00788e-10 Force max component initial, final = 0.00726346 7.05326e-11 Final line search alpha, max atom move = 1 7.05326e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.876 | 25.876 | 25.876 | 0.0 | 94.35 Neigh | 0.048621 | 0.048621 | 0.048621 | 0.0 | 0.18 Comm | 0.42184 | 0.42184 | 0.42184 | 0.0 | 1.54 Output | 0.020796 | 0.020796 | 0.020796 | 0.0 | 0.08 Modify | 0.0017779 | 0.0017779 | 0.0017779 | 0.0 | 0.01 Other | | 1.058 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74642 ave 74642 max 74642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74642 Ave neighs/atom = 643.466 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 : 1237681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237681 -214.54992 -214.54992 -6.2167759 16.616294 0.96466138 -36.231283 -214.54992 0 1237700 -214.55001 -214.55001 1.5392065 -4.4610618 6.4293379 2.6493434 -214.55001 0 1237800 -214.55002 -214.55002 0.19331485 -1.2110892 0.6576044 1.1334294 -214.55002 0 1237900 -214.55002 -214.55002 -0.062318305 -0.41021931 -0.019252427 0.24251683 -214.55002 0 1238000 -214.55002 -214.55002 -0.0053380922 -0.015998428 0.0019266645 -0.0019425126 -214.55002 0 1238100 -214.55002 -214.55002 0.0019409871 0.0032713632 0.0015157922 0.0010358059 -214.55002 0 1238146 -214.55002 -214.55002 0.00032563117 0.00069930291 0.00071437744 -0.00043678683 -214.55002 0 Loop time of 18.987 on 1 procs for 465 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.549923905 -214.550021415 -214.550021415 Force two-norm initial, final = 0.126532 3.99667e-06 Force max component initial, final = 0.112997 2.22789e-06 Final line search alpha, max atom move = 1 2.22789e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.613 | 17.613 | 17.613 | 0.0 | 92.76 Neigh | 0.30473 | 0.30473 | 0.30473 | 0.0 | 1.60 Comm | 0.34806 | 0.34806 | 0.34806 | 0.0 | 1.83 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0013118 | 0.0013118 | 0.0013118 | 0.0 | 0.01 Other | | 0.7198 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74642 ave 74642 max 74642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74642 Ave neighs/atom = 643.466 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 : 1238146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238146 -214.5763 -214.5763 -11.801529 31.697287 1.3518316 -68.453706 -214.5763 0 1238200 -214.57662 -214.57662 1.1667366 1.1434464 2.1618259 0.19493744 -214.57662 0 1238300 -214.57663 -214.57663 1.1388327 3.1583375 0.85470757 -0.59654688 -214.57663 0 1238400 -214.57663 -214.57663 0.13467743 0.19929915 -0.27357977 0.47831293 -214.57663 0 1238500 -214.57664 -214.57664 -0.073339005 0.71421109 -0.60564015 -0.32858795 -214.57664 0 1238600 -214.57664 -214.57664 -0.0059243647 0.016052247 0.076501284 -0.11032663 -214.57664 0 1238694 -214.57664 -214.57664 -0.0006095475 -0.0060174434 -0.0069904995 0.0111793 -214.57664 0 Loop time of 22.8253 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.576299431 -214.576637409 -214.576637409 Force two-norm initial, final = 0.239256 5.42491e-05 Force max component initial, final = 0.213479 3.48657e-05 Final line search alpha, max atom move = 1 3.48657e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.851 | 20.851 | 20.851 | 0.0 | 91.35 Neigh | 0.7081 | 0.7081 | 0.7081 | 0.0 | 3.10 Comm | 0.34628 | 0.34628 | 0.34628 | 0.0 | 1.52 Output | 0.016576 | 0.016576 | 0.016576 | 0.0 | 0.07 Modify | 0.0014551 | 0.0014551 | 0.0014551 | 0.0 | 0.01 Other | | 0.9023 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74678 ave 74678 max 74678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74678 Ave neighs/atom = 643.776 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238694 -214.61466 -214.61466 -17.740576 44.617062 1.7928999 -99.631691 -214.61466 0 1238700 -214.61513 -214.61513 -11.660825 -20.085168 -14.563213 -0.33409404 -214.61513 0 1238800 -214.61536 -214.61536 0.59524562 0.53835766 0.021881116 1.2254981 -214.61536 0 1238900 -214.61537 -214.61537 0.67938288 0.24074499 0.68797027 1.1094334 -214.61537 0 1239000 -214.61537 -214.61537 0.4574415 1.2397144 0.26223182 -0.12962173 -214.61537 0 1239100 -214.61537 -214.61537 0.0012142038 -0.011337543 0.000801193 0.014178961 -214.61537 0 1239200 -214.61537 -214.61537 0.012853119 0.0084281629 0.043301901 -0.013170706 -214.61537 0 1239300 -214.61537 -214.61537 0.00034299396 0.001809894 -0.00061114777 -0.00016976439 -214.61537 0 1239400 -214.61537 -214.61537 0.00043104257 0.00057033229 0.00060173367 0.00012106174 -214.61537 0 1239500 -214.61537 -214.61537 -8.0035497e-07 -7.4146414e-07 -9.7644684e-07 -6.8315392e-07 -214.61537 0 1239600 -214.61537 -214.61537 5.1829145e-09 5.4902069e-09 1.4411457e-09 8.6173909e-09 -214.61537 0 1239693 -214.61537 -214.61537 1.1062416e-09 -3.667058e-10 9.6928502e-11 3.588502e-09 -214.61537 0 Loop time of 40.8529 on 1 procs for 999 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.614662831 -214.615373375 -214.615373375 Force two-norm initial, final = 0.346124 1.16437e-11 Force max component initial, final = 0.31068 1.11909e-11 Final line search alpha, max atom move = 1 1.11909e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.895 | 37.895 | 37.895 | 0.0 | 92.76 Neigh | 0.63786 | 0.63786 | 0.63786 | 0.0 | 1.56 Comm | 0.70778 | 0.70778 | 0.70778 | 0.0 | 1.73 Output | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.00 Modify | 0.0027945 | 0.0027945 | 0.0027945 | 0.0 | 0.01 Other | | 1.609 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239693 -214.66413 -214.66413 -22.250408 55.871155 3.6608526 -126.28323 -214.66413 0 1239700 -214.6649 -214.6649 3.3710378 -2.1173023 4.2898109 7.9406048 -214.6649 0 1239800 -214.66528 -214.66528 -1.8366288 -2.9367711 0.32984733 -2.9029624 -214.66528 0 1239900 -214.66529 -214.66529 0.14577897 0.4479085 -0.066336 0.0557644 -214.66529 0 1240000 -214.6653 -214.6653 -0.0094531972 -0.068132234 -0.06053246 0.1003051 -214.6653 0 1240100 -214.6653 -214.6653 0.00044854738 0.0012811751 0.0012719486 -0.0012074815 -214.6653 0 1240200 -214.6653 -214.6653 -0.00024015972 -0.0003663575 -0.00046919469 0.00011507302 -214.6653 0 1240300 -214.6653 -214.6653 -5.2449871e-05 -6.4629702e-05 -5.8759603e-05 -3.3960309e-05 -214.6653 0 1240338 -214.6653 -214.6653 -7.5877626e-05 -9.1568449e-05 -3.2226767e-05 -0.00010383766 -214.6653 0 Loop time of 26.9538 on 1 procs for 645 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.664128509 -214.665296244 -214.665296244 Force two-norm initial, final = 0.437996 4.44037e-07 Force max component initial, final = 0.39373 3.23786e-07 Final line search alpha, max atom move = 1 3.23786e-07 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.467 | 24.467 | 24.467 | 0.0 | 90.77 Neigh | 0.93184 | 0.93184 | 0.93184 | 0.0 | 3.46 Comm | 0.37473 | 0.37473 | 0.37473 | 0.0 | 1.39 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.0017891 | 0.0017891 | 0.0017891 | 0.0 | 0.01 Other | | 1.178 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240338 -214.72343 -214.72343 -26.29013 64.660211 5.6983301 -149.22893 -214.72343 0 1240400 -214.72505 -214.72505 0.30071812 2.9405121 2.5279566 -4.5663143 -214.72505 0 1240500 -214.72509 -214.72509 -1.1937032 -0.98575083 -1.414425 -1.1809338 -214.72509 0 1240600 -214.72509 -214.72509 -0.0076564272 -0.018181349 -0.087448453 0.082660521 -214.72509 0 1240700 -214.72509 -214.72509 -0.057397625 -0.1537066 -0.00063595296 -0.017850324 -214.72509 0 1240800 -214.72509 -214.72509 -0.00061771189 -0.0016740076 -0.0018931828 0.0017140548 -214.72509 0 1240900 -214.72509 -214.72509 -0.00010415564 -9.8050604e-05 -0.00074171645 0.00052730014 -214.72509 0 1240942 -214.72509 -214.72509 -0.00044175562 -0.00038308211 -0.0011270939 0.00018490918 -214.72509 0 Loop time of 25.5029 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.72342803 -214.725093951 -214.725093951 Force two-norm initial, final = 0.516027 3.92527e-06 Force max component initial, final = 0.465186 3.51296e-06 Final line search alpha, max atom move = 1 3.51296e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.13 | 23.13 | 23.13 | 0.0 | 90.70 Neigh | 1.0953 | 1.0953 | 1.0953 | 0.0 | 4.29 Comm | 0.24977 | 0.24977 | 0.24977 | 0.0 | 0.98 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.0016885 | 0.0016885 | 0.0016885 | 0.0 | 0.01 Other | | 1.025 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240942 -214.79077 -214.79077 -29.517353 70.382666 8.0254156 -166.96014 -214.79077 0 1241000 -214.79278 -214.79278 -3.300414 6.1504399 2.14399 -18.195672 -214.79278 0 1241100 -214.79289 -214.79289 0.2058542 0.92548562 4.054661 -4.362584 -214.79289 0 1241200 -214.79291 -214.79291 0.27914549 0.21617848 0.47134942 0.14990857 -214.79291 0 1241300 -214.79291 -214.79291 -0.023979729 -0.0065801911 -0.025267832 -0.040091163 -214.79291 0 1241400 -214.79291 -214.79291 0.0022988208 0.0033063736 0.0049322467 -0.001342158 -214.79291 0 1241479 -214.79291 -214.79291 0.003042545 0.01219496 0.0072505169 -0.010317842 -214.79291 0 Loop time of 23.6089 on 1 procs for 537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.790773556 -214.792909602 -214.792909602 Force two-norm initial, final = 0.57518 5.52683e-05 Force max component initial, final = 0.520349 3.79883e-05 Final line search alpha, max atom move = 1 3.79883e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.627 | 20.627 | 20.627 | 0.0 | 87.37 Neigh | 1.7964 | 1.7964 | 1.7964 | 0.0 | 7.61 Comm | 0.46313 | 0.46313 | 0.46313 | 0.0 | 1.96 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.00 Modify | 0.0014796 | 0.0014796 | 0.0014796 | 0.0 | 0.01 Other | | 0.7209 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 154 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241479 -214.86381 -214.86381 -31.397572 71.94655 11.435633 -177.5749 -214.86381 0 1241500 -214.86599 -214.86599 8.7218543 -5.3739226 4.0053026 27.534183 -214.86599 0 1241600 -214.86629 -214.86629 -1.0319526 -3.3693137 -0.21139152 0.48484728 -214.86629 0 1241700 -214.86629 -214.86629 -0.81969154 -1.9992182 0.16046794 -0.62032436 -214.86629 0 1241800 -214.8663 -214.8663 -0.12427358 -0.67213065 -0.1002387 0.39954862 -214.8663 0 1241900 -214.8663 -214.8663 0.30189477 0.55820037 0.20358566 0.14389827 -214.8663 0 1242000 -214.8663 -214.8663 -0.01772881 -0.045225148 0.01489357 -0.02285485 -214.8663 0 1242100 -214.8663 -214.8663 -0.0065667176 -0.049783619 -0.005431512 0.035514978 -214.8663 0 1242200 -214.8663 -214.8663 0.010501667 0.0091968827 0.0088865367 0.013421582 -214.8663 0 1242300 -214.8663 -214.8663 -0.0017837293 0.0079928487 -0.0047763788 -0.0085676577 -214.8663 0 1242336 -214.8663 -214.8663 -8.3074387e-06 0.00014728172 -0.0007257725 0.00055356847 -214.8663 0 Loop time of 35.5181 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 = -214.863806724 -214.866300846 -214.866300846 Force two-norm initial, final = 0.608887 3.7633e-06 Force max component initial, final = 0.553301 2.26102e-06 Final line search alpha, max atom move = 1 2.26102e-06 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.406 | 32.406 | 32.406 | 0.0 | 91.24 Neigh | 0.96679 | 0.96679 | 0.96679 | 0.0 | 2.72 Comm | 0.43887 | 0.43887 | 0.43887 | 0.0 | 1.24 Output | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.00 Modify | 0.0023704 | 0.0023704 | 0.0023704 | 0.0 | 0.01 Other | | 1.704 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75002 ave 75002 max 75002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75002 Ave neighs/atom = 646.569 Neighbor list builds = 79 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242336 -214.93951 -214.93951 -32.327657 68.595188 15.757388 -181.33555 -214.93951 0 1242400 -214.94201 -214.94201 -3.8621647 -9.6935737 -3.2942818 1.4013614 -214.94201 0 1242500 -214.94217 -214.94217 -0.073125676 2.4059557 -2.0591406 -0.56619216 -214.94217 0 1242600 -214.94218 -214.94218 -0.066357153 -0.29971406 -0.21392121 0.31456382 -214.94218 0 1242700 -214.94218 -214.94218 0.0119707 0.011817686 0.016287506 0.0078069081 -214.94218 0 1242800 -214.94218 -214.94218 0.0028749113 0.018537146 0.0091976828 -0.019110095 -214.94218 0 1242900 -214.94218 -214.94218 6.1163214e-07 -3.8160042e-05 -1.7507805e-05 5.7502744e-05 -214.94218 0 1243000 -214.94218 -214.94218 -9.6484963e-06 -2.9288465e-06 4.4984012e-05 -7.1000655e-05 -214.94218 0 1243100 -214.94218 -214.94218 -2.2571874e-09 -9.4702529e-08 -6.6355647e-08 1.5428661e-07 -214.94218 0 1243200 -214.94218 -214.94218 1.001301e-08 4.1772975e-09 7.6621926e-09 1.8199539e-08 -214.94218 0 1243288 -214.94218 -214.94218 -1.7320845e-10 4.6704632e-10 -4.1301325e-10 -5.7365842e-10 -214.94218 0 Loop time of 40.0325 on 1 procs for 952 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.93951429 -214.942181615 -214.942181615 Force two-norm initial, final = 0.617236 4.42395e-12 Force max component initial, final = 0.56488 1.78742e-12 Final line search alpha, max atom move = 1 1.78742e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.16 | 36.16 | 36.16 | 0.0 | 90.33 Neigh | 1.4227 | 1.4227 | 1.4227 | 0.0 | 3.55 Comm | 0.68119 | 0.68119 | 0.68119 | 0.0 | 1.70 Output | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.00 Modify | 0.018906 | 0.018906 | 0.018906 | 0.0 | 0.05 Other | | 1.749 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 128 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243288 -215.01426 -215.01426 -31.777963 60.140037 21.117704 -176.59163 -215.01426 0 1243300 -215.01621 -215.01621 -16.5223 -31.979734 1.0950314 -18.682198 -215.01621 0 1243400 -215.01675 -215.01675 4.9011087 0.58572582 0.35948235 13.758118 -215.01675 0 1243500 -215.01685 -215.01685 -0.52213787 -1.0150771 0.40917401 -0.96051046 -215.01685 0 1243600 -215.01685 -215.01685 0.067418219 0.053331641 0.22439914 -0.075476127 -215.01685 0 1243700 -215.01685 -215.01685 0.03016621 -0.030175683 0.020283427 0.10039089 -215.01685 0 1243800 -215.01685 -215.01685 -0.0032278321 -0.0031606708 -0.0045041527 -0.0020186729 -215.01685 0 1243900 -215.01685 -215.01685 -0.00136774 -0.0022948744 -0.0007769345 -0.001031411 -215.01685 0 1244000 -215.01685 -215.01685 2.0930108e-06 2.0130324e-06 2.1368967e-06 2.1291033e-06 -215.01685 0 1244100 -215.01685 -215.01685 -1.5330663e-08 -3.3962273e-08 3.7365649e-08 -4.9395363e-08 -215.01685 0 1244194 -215.01685 -215.01685 -2.2698723e-09 -9.9168413e-09 9.2988924e-09 -6.1916678e-09 -215.01685 0 Loop time of 38.5265 on 1 procs for 906 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.014260702 -215.016852294 -215.016852294 Force two-norm initial, final = 0.595936 4.90274e-11 Force max component initial, final = 0.549969 3.08691e-11 Final line search alpha, max atom move = 1 3.08691e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.585 | 34.585 | 34.585 | 0.0 | 89.77 Neigh | 1.8483 | 1.8483 | 1.8483 | 0.0 | 4.80 Comm | 0.67475 | 0.67475 | 0.67475 | 0.0 | 1.75 Output | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.00 Modify | 0.0025537 | 0.0025537 | 0.0025537 | 0.0 | 0.01 Other | | 1.416 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 160 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244194 -215.0839 -215.0839 -29.543952 45.885378 27.322469 -161.8397 -215.0839 0 1244200 -215.08531 -215.08531 -7.8884502 0.32229896 -23.765632 -0.2220174 -215.08531 0 1244300 -215.08611 -215.08611 -0.21717873 0.024399086 -0.3204109 -0.35552437 -215.08611 0 1244400 -215.08614 -215.08614 0.020395588 -0.15142729 0.66511723 -0.45250317 -215.08614 0 1244500 -215.08614 -215.08614 -0.017300853 -0.0222416 0.015035465 -0.044696425 -215.08614 0 1244600 -215.08614 -215.08614 -0.0093349672 -0.0032033821 -0.015454464 -0.0093470556 -215.08614 0 1244700 -215.08614 -215.08614 -0.0012263645 0.00062727299 0.0012454944 -0.0055518608 -215.08614 0 1244745 -215.08614 -215.08614 0.0013388964 0.00091355821 0.00081679493 0.002286336 -215.08614 0 Loop time of 23.782 on 1 procs for 551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.083898689 -215.086136948 -215.086136948 Force two-norm initial, final = 0.541246 1.18329e-05 Force max component initial, final = 0.503909 7.12053e-06 Final line search alpha, max atom move = 1 7.12053e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.939 | 20.939 | 20.939 | 0.0 | 88.05 Neigh | 1.4565 | 1.4565 | 1.4565 | 0.0 | 6.12 Comm | 0.48438 | 0.48438 | 0.48438 | 0.0 | 2.04 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.0015116 | 0.0015116 | 0.0015116 | 0.0 | 0.01 Other | | 0.9002 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 122 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244745 -215.14411 -215.14411 -24.67542 28.354676 34.984617 -137.36555 -215.14411 0 1244800 -215.14568 -215.14568 -6.9985846 -6.0200561 -7.1776851 -7.7980127 -215.14568 0 1244900 -215.14576 -215.14576 0.35065049 0.42252068 0.27588369 0.3535471 -215.14576 0 1245000 -215.14576 -215.14576 0.063171697 -0.18065807 0.11144547 0.25872769 -215.14576 0 1245100 -215.14577 -215.14577 -0.13833859 -0.23233353 -0.045580269 -0.13710197 -215.14577 0 1245200 -215.14577 -215.14577 -0.00035879368 0.00023532245 -0.0022354097 0.00092370618 -215.14577 0 1245288 -215.14577 -215.14577 -0.0014460326 -0.0010800752 -0.0051323106 0.001874288 -215.14577 0 Loop time of 22.8876 on 1 procs for 543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.14410593 -215.145766287 -215.145766287 Force two-norm initial, final = 0.459268 1.76156e-05 Force max component initial, final = 0.427616 1.59729e-05 Final line search alpha, max atom move = 1 1.59729e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.426 | 20.426 | 20.426 | 0.0 | 89.24 Neigh | 0.97525 | 0.97525 | 0.97525 | 0.0 | 4.26 Comm | 0.3473 | 0.3473 | 0.3473 | 0.0 | 1.52 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.021794 | 0.021794 | 0.021794 | 0.0 | 0.10 Other | | 1.117 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 80 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245288 -215.19094 -215.19094 -19.763758 5.4170221 41.649567 -106.35786 -215.19094 0 1245300 -215.19168 -215.19168 -4.5622823 1.1031068 -0.080346421 -14.709607 -215.19168 0 1245400 -215.19193 -215.19193 -4.3805692 -3.6742242 -4.1801782 -5.2873051 -215.19193 0 1245500 -215.19195 -215.19195 0.047757717 0.0011169289 -0.010532648 0.15268887 -215.19195 0 1245600 -215.19195 -215.19195 0.061094278 0.03123874 0.0020289158 0.15001518 -215.19195 0 1245700 -215.19195 -215.19195 -0.0055293009 -0.011556204 -0.010318592 0.0052868942 -215.19195 0 1245800 -215.19195 -215.19195 0.00011893501 -0.00050120261 0.0012378298 -0.00037982215 -215.19195 0 1245900 -215.19195 -215.19195 0.00027104678 -8.1825897e-05 7.639216e-05 0.00081857407 -215.19195 0 1246000 -215.19195 -215.19195 -4.1417046e-06 -4.1415433e-06 -4.1403306e-06 -4.14324e-06 -215.19195 0 1246100 -215.19195 -215.19195 1.6537595e-08 2.6488898e-08 4.4897339e-09 1.8634152e-08 -215.19195 0 1246200 -215.19195 -215.19195 -5.157039e-09 -1.4373639e-08 -1.5150138e-08 1.4052659e-08 -215.19195 0 1246249 -215.19195 -215.19195 -2.0236149e-09 -3.71999e-09 1.0207658e-08 -1.2558512e-08 -215.19195 0 Loop time of 40.0676 on 1 procs for 961 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.190938736 -215.191949945 -215.191949945 Force two-norm initial, final = 0.362989 5.20044e-11 Force max component initial, final = 0.331034 3.90948e-11 Final line search alpha, max atom move = 1 3.90948e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.552 | 36.552 | 36.552 | 0.0 | 91.23 Neigh | 1.1436 | 1.1436 | 1.1436 | 0.0 | 2.85 Comm | 0.73418 | 0.73418 | 0.73418 | 0.0 | 1.83 Output | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.00 Modify | 0.0026639 | 0.0026639 | 0.0026639 | 0.0 | 0.01 Other | | 1.635 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 100 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246249 -215.22157 -215.22157 -12.669124 -18.303881 48.805529 -68.509019 -215.22157 0 1246300 -215.22197 -215.22197 -0.89253575 -0.92543303 -2.5078432 0.75566896 -215.22197 0 1246400 -215.22201 -215.22201 0.3626745 0.60549497 -0.20350482 0.68603337 -215.22201 0 1246500 -215.22201 -215.22201 0.52006316 0.20929842 0.45080346 0.90008759 -215.22201 0 1246600 -215.22201 -215.22201 0.10912956 0.079377266 0.11251164 0.13549978 -215.22201 0 1246700 -215.22201 -215.22201 0.046001281 0.0034351795 0.085707699 0.048860964 -215.22201 0 1246800 -215.22201 -215.22201 0.0014420563 0.00049272429 0.0027061105 0.0011273341 -215.22201 0 1246900 -215.22201 -215.22201 0.00012044801 -0.00012604316 0.00048315017 4.2370167e-06 -215.22201 0 1247000 -215.22201 -215.22201 -3.2534299e-07 -4.6735235e-07 -1.6676812e-07 -3.419085e-07 -215.22201 0 1247100 -215.22201 -215.22201 -1.0904294e-09 6.7870908e-09 -1.5545628e-09 -8.503816e-09 -215.22201 0 1247200 -215.22201 -215.22201 -3.5600373e-09 -2.8305665e-09 -1.3853824e-09 -6.4641632e-09 -215.22201 0 1247258 -215.22201 -215.22201 1.6483456e-09 5.9165837e-10 1.833521e-09 2.5198575e-09 -215.22201 0 Loop time of 41.6718 on 1 procs for 1009 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.221568051 -215.222013448 -215.222013448 Force two-norm initial, final = 0.271963 1.00984e-11 Force max component initial, final = 0.213204 7.84286e-12 Final line search alpha, max atom move = 1 7.84286e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.984 | 37.984 | 37.984 | 0.0 | 91.15 Neigh | 0.96817 | 0.96817 | 0.96817 | 0.0 | 2.32 Comm | 0.79369 | 0.79369 | 0.79369 | 0.0 | 1.90 Output | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.00 Modify | 0.0027816 | 0.0027816 | 0.0027816 | 0.0 | 0.01 Other | | 1.922 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247258 -215.23484 -215.23484 -5.8177367 -42.412444 54.932886 -29.973652 -215.23484 0 1247300 -215.23495 -215.23495 -0.60393836 -2.8585882 0.75716976 0.28960336 -215.23495 0 1247400 -215.23496 -215.23496 0.57398216 1.4078743 0.81680086 -0.50272868 -215.23496 0 1247500 -215.23496 -215.23496 0.04249199 0.46659036 -0.50282956 0.16371517 -215.23496 0 1247600 -215.23496 -215.23496 0.13193959 -0.14232221 0.064116908 0.47402407 -215.23496 0 1247700 -215.23496 -215.23496 -0.054319279 -0.074626202 -0.041292081 -0.047039554 -215.23496 0 1247800 -215.23496 -215.23496 0.00079787996 0.0016417828 0.0014160166 -0.00066415954 -215.23496 0 1247900 -215.23496 -215.23496 0.00042816941 0.0012553429 8.6773721e-05 -5.7608339e-05 -215.23496 0 1248000 -215.23496 -215.23496 1.0521013e-06 7.0564828e-07 1.4635867e-06 9.8706888e-07 -215.23496 0 1248075 -215.23496 -215.23496 -1.4744175e-07 1.0181938e-07 -4.9151445e-08 -4.9499319e-07 -215.23496 0 Loop time of 33.2101 on 1 procs for 817 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.234842287 -215.234962051 -215.234962051 Force two-norm initial, final = 0.236193 5.23422e-09 Force max component initial, final = 0.17094 1.5404e-09 Final line search alpha, max atom move = 1 1.5404e-09 Iterations, force evaluations = 817 1633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.147 | 31.147 | 31.147 | 0.0 | 93.79 Neigh | 0.25025 | 0.25025 | 0.25025 | 0.0 | 0.75 Comm | 0.53266 | 0.53266 | 0.53266 | 0.0 | 1.60 Output | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.00 Modify | 0.0022242 | 0.0022242 | 0.0022242 | 0.0 | 0.01 Other | | 1.278 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 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 : 1248075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248075 -215.23161 -215.23161 1.752925 -62.546741 59.202201 8.6033145 -215.23161 0 1248100 -215.23168 -215.23168 0.19937125 -0.14909445 0.79936233 -0.05215412 -215.23168 0 1248200 -215.23168 -215.23168 -0.089023831 0.16288869 0.18282511 -0.61278529 -215.23168 0 1248300 -215.23168 -215.23168 -0.076190191 -0.091281708 0.090814431 -0.2281033 -215.23168 0 1248400 -215.23168 -215.23168 0.0072032091 -0.040411605 0.0075719866 0.054449245 -215.23168 0 1248500 -215.23168 -215.23168 -0.004706438 0.0074520411 -0.015389123 -0.006182232 -215.23168 0 1248600 -215.23168 -215.23168 -0.00017843763 -0.00031870325 -0.00051667053 0.00030006089 -215.23168 0 1248700 -215.23168 -215.23168 -1.0697321e-06 -5.4656816e-06 -7.3579579e-07 2.992281e-06 -215.23168 0 1248800 -215.23168 -215.23168 -1.625068e-07 -1.7160505e-07 -1.7128303e-07 -1.4463233e-07 -215.23168 0 1248831 -215.23168 -215.23168 -4.0109504e-09 5.5642104e-09 -1.8812763e-08 1.2157011e-09 -215.23168 0 Loop time of 30.6316 on 1 procs for 756 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.231612384 -215.231679876 -215.231679876 Force two-norm initial, final = 0.269462 1.12572e-10 Force max component initial, final = 0.194626 5.85244e-11 Final line search alpha, max atom move = 1 5.85244e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.817 | 28.817 | 28.817 | 0.0 | 94.08 Neigh | 0.11422 | 0.11422 | 0.11422 | 0.0 | 0.37 Comm | 0.52127 | 0.52127 | 0.52127 | 0.0 | 1.70 Output | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.00 Modify | 0.0021544 | 0.0021544 | 0.0021544 | 0.0 | 0.01 Other | | 1.176 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74786 ave 74786 max 74786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74786 Ave neighs/atom = 644.707 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 : 1248831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248831 -215.21454 -215.21454 7.1249981 -78.881003 60.483434 39.772562 -215.21454 0 1248900 -215.21474 -215.21474 -0.62754759 -0.69797426 0.89356861 -2.0782371 -215.21474 0 1249000 -215.21475 -215.21475 0.84112932 1.7819266 0.2027038 0.53875752 -215.21475 0 1249100 -215.21475 -215.21475 -0.16171733 -0.21321855 -0.53550063 0.26356718 -215.21475 0 1249200 -215.21475 -215.21475 -0.36717717 -0.41963038 -0.21110974 -0.47079137 -215.21475 0 1249300 -215.21475 -215.21475 -0.006022266 0.027201216 -0.067043864 0.02177585 -215.21475 0 1249400 -215.21475 -215.21475 -1.0771618e-05 -0.0014613953 0.00057918477 0.00084989567 -215.21475 0 1249461 -215.21475 -215.21475 -4.6112177e-06 5.8624626e-05 4.3236511e-06 -7.6781931e-05 -215.21475 0 Loop time of 25.7194 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 = -215.214535473 -215.214750975 -215.214750975 Force two-norm initial, final = 0.334292 3.19841e-07 Force max component initial, final = 0.245456 2.38907e-07 Final line search alpha, max atom move = 1 2.38907e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.114 | 24.114 | 24.114 | 0.0 | 93.76 Neigh | 0.28447 | 0.28447 | 0.28447 | 0.0 | 1.11 Comm | 0.26377 | 0.26377 | 0.26377 | 0.0 | 1.03 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.00 Modify | 0.0017207 | 0.0017207 | 0.0017207 | 0.0 | 0.01 Other | | 1.055 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 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 : 1249461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249461 -215.18741 -215.18741 11.529294 -88.097662 59.486911 63.198633 -215.18741 0 1249500 -215.18781 -215.18781 0.46746951 0.63576384 0.54262639 0.22401831 -215.18781 0 1249600 -215.18784 -215.18784 0.5977251 1.2371701 0.015188917 0.54081625 -215.18784 0 1249700 -215.18784 -215.18784 -0.082482481 -0.00074175403 -0.094378516 -0.15232717 -215.18784 0 1249800 -215.18784 -215.18784 -0.011075232 0.010536128 -0.019577836 -0.024183988 -215.18784 0 1249816 -215.18784 -215.18784 3.2677011e-06 -1.0639718e-05 2.0773508e-06 1.8365471e-05 -215.18784 0 Loop time of 15.0915 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.187410025 -215.187839739 -215.187839739 Force two-norm initial, final = 0.387252 4.06917e-06 Force max component initial, final = 0.274147 9.24338e-07 Final line search alpha, max atom move = 0.5 4.62169e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.635 | 13.635 | 13.635 | 0.0 | 90.35 Neigh | 0.67057 | 0.67057 | 0.67057 | 0.0 | 4.44 Comm | 0.38523 | 0.38523 | 0.38523 | 0.0 | 2.55 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.01 Other | | 0.3997 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249816 -215.15449 -215.15449 14.417065 -90.528272 55.91271 77.866757 -215.15449 0 1249900 -215.15506 -215.15506 -1.5505854 -1.6137241 -0.4606155 -2.5774165 -215.15506 0 1250000 -215.15507 -215.15507 -1.5713118 -0.58794504 -2.414562 -1.7114284 -215.15507 0 1250100 -215.15507 -215.15507 0.38009181 0.85766723 0.56193538 -0.27932719 -215.15507 0 1250200 -215.15508 -215.15508 0.0044496985 -0.001853381 0.029421869 -0.014219393 -215.15508 0 1250300 -215.15508 -215.15508 0.0017488547 0.0022528536 -0.0024895262 0.0054832366 -215.15508 0 1250400 -215.15508 -215.15508 -0.00063100226 -0.0019154936 -0.00021091641 0.00023340324 -215.15508 0 1250500 -215.15508 -215.15508 -1.9783696e-05 6.8594362e-05 -1.5742124e-05 -0.00011220332 -215.15508 0 1250600 -215.15508 -215.15508 -4.6854367e-05 -4.2317336e-05 9.6666363e-06 -0.0001079124 -215.15508 0 1250626 -215.15508 -215.15508 2.6672316e-05 1.5863532e-05 3.7059583e-05 2.7093834e-05 -215.15508 0 Loop time of 34.4033 on 1 procs for 810 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.154487455 -215.155077091 -215.155077091 Force two-norm initial, final = 0.413672 1.51574e-07 Force max component initial, final = 0.281732 1.15314e-07 Final line search alpha, max atom move = 1 1.15314e-07 Iterations, force evaluations = 810 1619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.173 | 31.173 | 31.173 | 0.0 | 90.61 Neigh | 1.6362 | 1.6362 | 1.6362 | 0.0 | 4.76 Comm | 0.58927 | 0.58927 | 0.58927 | 0.0 | 1.71 Output | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.00 Modify | 0.0022521 | 0.0022521 | 0.0022521 | 0.0 | 0.01 Other | | 1.002 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74370 ave 74370 max 74370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74370 Ave neighs/atom = 641.121 Neighbor list builds = 140 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250626 -215.11986 -215.11986 14.643651 -87.839967 50.420635 81.350285 -215.11986 0 1250700 -215.12047 -215.12047 -0.32821648 -0.20644592 -0.70665467 -0.071548849 -215.12047 0 1250800 -215.12049 -215.12049 0.06188258 -0.46826768 0.14281656 0.51109886 -215.12049 0 1250900 -215.12049 -215.12049 -0.0046018981 -0.17296784 -0.11878895 0.2779511 -215.12049 0 1251000 -215.12049 -215.12049 0.024356834 0.052723521 0.017050422 0.0032965598 -215.12049 0 1251100 -215.12049 -215.12049 0.061178167 0.18763137 0.1017787 -0.10587558 -215.12049 0 1251200 -215.12049 -215.12049 0.0028686782 0.001890158 0.0025961383 0.0041197382 -215.12049 0 1251300 -215.12049 -215.12049 8.0173627e-05 0.00045129751 7.0521848e-05 -0.00028129848 -215.12049 0 1251400 -215.12049 -215.12049 -7.6991234e-05 -0.00020149704 5.1265767e-05 -8.0742431e-05 -215.12049 0 1251492 -215.12049 -215.12049 3.3218675e-09 -2.4357721e-08 1.5630187e-08 1.8693136e-08 -215.12049 0 Loop time of 35.8197 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.119860459 -215.120488503 -215.120488503 Force two-norm initial, final = 0.408086 4.31351e-10 Force max component initial, final = 0.273391 1.09253e-10 Final line search alpha, max atom move = 1 1.09253e-10 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.78 | 32.78 | 32.78 | 0.0 | 91.51 Neigh | 0.87401 | 0.87401 | 0.87401 | 0.0 | 2.44 Comm | 0.56926 | 0.56926 | 0.56926 | 0.0 | 1.59 Output | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.00 Modify | 0.0023265 | 0.0023265 | 0.0023265 | 0.0 | 0.01 Other | | 1.593 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74306 ave 74306 max 74306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74306 Ave neighs/atom = 640.569 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 : 1251492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251492 -215.08706 -215.08706 14.573498 -77.659975 42.68765 78.692819 -215.08706 0 1251500 -215.08745 -215.08745 25.714879 0.84031473 43.760697 32.543625 -215.08745 0 1251600 -215.08761 -215.08761 -0.24992494 0.69991415 -1.2161753 -0.23351367 -215.08761 0 1251700 -215.08761 -215.08761 -0.19003524 0.57875237 -0.52066159 -0.6281965 -215.08761 0 1251800 -215.08762 -215.08762 0.7307544 0.49583138 0.99294851 0.70348333 -215.08762 0 1251900 -215.08762 -215.08762 0.27754303 0.25275633 0.49369937 0.086173394 -215.08762 0 1252000 -215.08762 -215.08762 0.064061689 0.11789245 -0.040997596 0.11529021 -215.08762 0 1252100 -215.08762 -215.08762 0.1369367 -0.11469753 0.30482542 0.22068223 -215.08762 0 1252200 -215.08762 -215.08762 -0.01604991 -0.056987416 -0.033548417 0.042386104 -215.08762 0 1252300 -215.08762 -215.08762 -0.01611506 -0.028499511 -0.0075555364 -0.012290134 -215.08762 0 1252400 -215.08762 -215.08762 -0.00043459722 -0.0023772095 0.0017996269 -0.00072620903 -215.08762 0 1252500 -215.08762 -215.08762 -9.8030729e-06 -1.3318393e-05 -1.3867013e-06 -1.4704124e-05 -215.08762 0 1252600 -215.08762 -215.08762 3.8895585e-08 3.1909396e-08 2.0782367e-08 6.3994991e-08 -215.08762 0 1252684 -215.08762 -215.08762 -1.8188666e-09 -2.1604282e-09 -1.8587827e-10 -3.1102933e-09 -215.08762 0 Loop time of 48.3923 on 1 procs for 1192 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.087063976 -215.087620951 -215.087620951 Force two-norm initial, final = 0.372629 1.50039e-11 Force max component initial, final = 0.244945 9.68018e-12 Final line search alpha, max atom move = 1 9.68018e-12 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.229 | 45.229 | 45.229 | 0.0 | 93.46 Neigh | 0.43187 | 0.43187 | 0.43187 | 0.0 | 0.89 Comm | 0.80833 | 0.80833 | 0.80833 | 0.0 | 1.67 Output | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.00 Modify | 0.0032372 | 0.0032372 | 0.0032372 | 0.0 | 0.01 Other | | 1.919 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74114 ave 74114 max 74114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74114 Ave neighs/atom = 638.914 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 : 1252684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252684 -215.05897 -215.05897 12.29115 -64.146518 33.92278 67.097187 -215.05897 0 1252700 -215.0593 -215.0593 -0.94358294 -0.025680844 0.63023182 -3.4352998 -215.0593 0 1252800 -215.05937 -215.05937 0.16608906 0.99026851 -0.77092494 0.27892361 -215.05937 0 1252900 -215.05937 -215.05937 -0.14666494 0.19325768 -0.24054375 -0.39270876 -215.05937 0 1253000 -215.05937 -215.05937 -0.002350406 -0.14170071 0.11072493 0.023924568 -215.05937 0 1253100 -215.05937 -215.05937 -0.019501868 0.0089627855 -0.057135023 -0.010333368 -215.05937 0 1253200 -215.05937 -215.05937 -0.00081146796 -0.0011379626 -0.0014494242 0.00015298291 -215.05937 0 1253300 -215.05937 -215.05937 0.00072298321 0.00025365442 0.0012045093 0.00071078588 -215.05937 0 1253400 -215.05937 -215.05937 1.7140713e-06 5.6308162e-07 2.6895935e-06 1.8895389e-06 -215.05937 0 1253500 -215.05937 -215.05937 -6.3108393e-07 -1.370942e-06 -3.3727125e-07 -1.8503855e-07 -215.05937 0 1253502 -215.05937 -215.05937 1.4599341e-07 2.0575006e-07 1.1264674e-07 1.1958344e-07 -215.05937 0 Loop time of 33.7057 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.058969589 -215.059373061 -215.059373061 Force two-norm initial, final = 0.310954 8.64577e-10 Force max component initial, final = 0.208872 6.40701e-10 Final line search alpha, max atom move = 1 6.40701e-10 Iterations, force evaluations = 818 1635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.73 | 30.73 | 30.73 | 0.0 | 91.17 Neigh | 0.88973 | 0.88973 | 0.88973 | 0.0 | 2.64 Comm | 0.5026 | 0.5026 | 0.5026 | 0.0 | 1.49 Output | 0.020894 | 0.020894 | 0.020894 | 0.0 | 0.06 Modify | 0.022578 | 0.022578 | 0.022578 | 0.0 | 0.07 Other | | 1.54 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74378 ave 74378 max 74378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74378 Ave neighs/atom = 641.19 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253502 -215.03771 -215.03771 9.1457307 -47.786715 24.209467 51.01444 -215.03771 0 1253600 -215.03794 -215.03794 0.93617743 1.8647385 1.239246 -0.29545219 -215.03794 0 1253700 -215.03795 -215.03795 0.005800159 0.048070569 0.01060448 -0.041274572 -215.03795 0 1253800 -215.03795 -215.03795 0.0044803361 -0.082509776 0.071639125 0.024311659 -215.03795 0 1253900 -215.03795 -215.03795 -0.00019390222 -0.0023552213 -0.0002526197 0.0020261343 -215.03795 0 1253943 -215.03795 -215.03795 3.2899523e-06 -6.3246219e-05 0.00014894217 -7.5826098e-05 -215.03795 0 Loop time of 18.2117 on 1 procs for 441 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.037714426 -215.037945638 -215.037945638 Force two-norm initial, final = 0.232837 5.87334e-07 Force max component initial, final = 0.15882 4.63673e-07 Final line search alpha, max atom move = 1 4.63673e-07 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.739 | 16.739 | 16.739 | 0.0 | 91.91 Neigh | 0.48837 | 0.48837 | 0.48837 | 0.0 | 2.68 Comm | 0.24161 | 0.24161 | 0.24161 | 0.0 | 1.33 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0011983 | 0.0011983 | 0.0011983 | 0.0 | 0.01 Other | | 0.7416 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74346 ave 74346 max 74346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74346 Ave neighs/atom = 640.914 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 : 1253943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253943 -215.02475 -215.02475 5.7060801 -28.759176 14.506265 31.371152 -215.02475 0 1254000 -215.02484 -215.02484 0.30705185 -0.12588806 0.69284552 0.3541981 -215.02484 0 1254100 -215.02484 -215.02484 0.17168236 0.35494299 -0.26444266 0.42454674 -215.02484 0 1254200 -215.02484 -215.02484 0.037968641 -0.034178102 -0.14989964 0.29798367 -215.02484 0 1254300 -215.02484 -215.02484 0.0010318416 0.0063574663 -0.00043076894 -0.0028311726 -215.02484 0 1254400 -215.02484 -215.02484 0.0029788101 0.0056729577 0.009009323 -0.0057458504 -215.02484 0 1254500 -215.02484 -215.02484 2.722563e-05 -0.00047495535 2.6926999e-05 0.00052970524 -215.02484 0 1254600 -215.02484 -215.02484 2.9111784e-06 5.8301398e-06 6.2675871e-06 -3.3641918e-06 -215.02484 0 1254700 -215.02484 -215.02484 -6.9980438e-08 2.6690301e-06 -1.1491595e-06 -1.7298119e-06 -215.02484 0 1254800 -215.02484 -215.02484 -3.9841682e-09 -6.7366554e-09 -9.0126196e-10 -4.3145874e-09 -215.02484 0 1254896 -215.02484 -215.02484 -2.5260646e-10 -2.16523e-10 -2.0780187e-10 -3.3349451e-10 -215.02484 0 Loop time of 38.572 on 1 procs for 953 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.024753343 -215.02484195 -215.02484195 Force two-norm initial, final = 0.141583 2.62295e-12 Force max component initial, final = 0.0976717 1.03826e-12 Final line search alpha, max atom move = 1 1.03826e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.337 | 36.337 | 36.337 | 0.0 | 94.21 Neigh | 0.27244 | 0.27244 | 0.27244 | 0.0 | 0.71 Comm | 0.75243 | 0.75243 | 0.75243 | 0.0 | 1.95 Output | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.00 Modify | 0.0025501 | 0.0025501 | 0.0025501 | 0.0 | 0.01 Other | | 1.207 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74350 ave 74350 max 74350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74350 Ave neighs/atom = 640.948 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 : 1254896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254896 -215.02092 -215.02092 1.1240622 -9.1371048 3.8909491 8.6183423 -215.02092 0 1254900 -215.02093 -215.02093 -0.65284419 -0.8612963 -5.4153286 4.3180924 -215.02093 0 1255000 -215.02093 -215.02093 0.21564017 0.13569848 0.24661963 0.26460241 -215.02093 0 1255100 -215.02093 -215.02093 0.0026163513 0.0022196035 0.0036859046 0.0019435457 -215.02093 0 1255200 -215.02093 -215.02093 5.7820871e-05 0.0039667446 -8.2902127e-05 -0.0037103798 -215.02093 0 1255300 -215.02093 -215.02093 0.00013723915 0.00013573007 0.00013600213 0.00013998524 -215.02093 0 1255371 -215.02093 -215.02093 1.9171941e-08 3.1746955e-09 4.5981479e-09 4.9742979e-08 -215.02093 0 Loop time of 19.3013 on 1 procs for 475 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.020921684 -215.020932316 -215.020932316 Force two-norm initial, final = 0.0416198 6.67743e-10 Force max component initial, final = 0.0284488 1.54875e-10 Final line search alpha, max atom move = 0.5 7.74375e-11 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.1 | 18.1 | 18.1 | 0.0 | 93.77 Neigh | 0.11387 | 0.11387 | 0.11387 | 0.0 | 0.59 Comm | 0.31066 | 0.31066 | 0.31066 | 0.0 | 1.61 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.0013263 | 0.0013263 | 0.0013263 | 0.0 | 0.01 Other | | 0.7755 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74390 ave 74390 max 74390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74390 Ave neighs/atom = 641.293 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 : 1255371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255371 -215.02643 -215.02643 -2.334408 11.839981 -5.8876576 -12.955547 -215.02643 0 1255400 -215.02644 -215.02644 -0.44964849 0.20759607 -0.7485759 -0.80796563 -215.02644 0 1255500 -215.02645 -215.02645 0.0089629406 0.17661306 0.030677738 -0.18040197 -215.02645 0 1255600 -215.02645 -215.02645 0.015848793 0.015417556 0.026031972 0.0060968513 -215.02645 0 1255700 -215.02645 -215.02645 0.0003619303 -0.0019037865 -0.00086064082 0.0038502182 -215.02645 0 1255800 -215.02645 -215.02645 1.6778648e-06 -0.00019830534 0.00013209865 7.1240283e-05 -215.02645 0 1255900 -215.02645 -215.02645 -4.6557564e-06 -4.6753116e-06 -4.4515194e-06 -4.8404383e-06 -215.02645 0 1256000 -215.02645 -215.02645 -2.4620586e-08 -1.4071745e-08 -4.5199216e-08 -1.4590798e-08 -215.02645 0 1256100 -215.02645 -215.02645 -1.1615079e-09 -4.8276831e-10 -2.6864945e-09 -3.1526081e-10 -215.02645 0 1256132 -215.02645 -215.02645 -5.128468e-10 2.0723603e-09 -2.0964556e-09 -1.5144451e-09 -215.02645 0 Loop time of 30.7547 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.026428195 -215.026445961 -215.026445961 Force two-norm initial, final = 0.0584274 1.0589e-11 Force max component initial, final = 0.0403381 6.52752e-12 Final line search alpha, max atom move = 1 6.52752e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.739 | 28.739 | 28.739 | 0.0 | 93.45 Neigh | 0.15492 | 0.15492 | 0.15492 | 0.0 | 0.50 Comm | 0.41123 | 0.41123 | 0.41123 | 0.0 | 1.34 Output | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.00 Modify | 0.0021341 | 0.0021341 | 0.0021341 | 0.0 | 0.01 Other | | 1.447 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74362 ave 74362 max 74362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74362 Ave neighs/atom = 641.052 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 : 1256132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256132 -215.04094 -215.04094 -6.6584429 31.225632 -16.164857 -35.036103 -215.04094 0 1256200 -215.04104 -215.04104 -0.069184907 -0.025641638 0.16613492 -0.348048 -215.04104 0 1256300 -215.04105 -215.04105 0.31650498 -0.046836291 0.1918727 0.80447854 -215.04105 0 1256400 -215.04105 -215.04105 -0.094490577 0.071900465 -0.068724811 -0.28664738 -215.04105 0 1256500 -215.04105 -215.04105 0.0020570209 -0.059129179 0.10340048 -0.038100239 -215.04105 0 1256600 -215.04105 -215.04105 -0.00062040485 -0.0011981486 0.0019369683 -0.0026000343 -215.04105 0 1256700 -215.04105 -215.04105 2.411854e-05 3.9568471e-05 2.8160571e-05 4.626579e-06 -215.04105 0 1256800 -215.04105 -215.04105 2.2491721e-06 2.3612277e-06 1.1146821e-06 3.2716064e-06 -215.04105 0 1256900 -215.04105 -215.04105 1.3251227e-08 1.0435349e-07 3.6463483e-07 -4.2923464e-07 -215.04105 0 1256910 -215.04105 -215.04105 -2.8195676e-07 -7.6799453e-07 -6.623581e-07 5.8448234e-07 -215.04105 0 Loop time of 32.0753 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.040939418 -215.041046853 -215.041046853 Force two-norm initial, final = 0.15627 3.65149e-09 Force max component initial, final = 0.109086 2.39079e-09 Final line search alpha, max atom move = 1 2.39079e-09 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.382 | 29.382 | 29.382 | 0.0 | 91.60 Neigh | 0.65503 | 0.65503 | 0.65503 | 0.0 | 2.04 Comm | 0.50082 | 0.50082 | 0.50082 | 0.0 | 1.56 Output | 0.020931 | 0.020931 | 0.020931 | 0.0 | 0.07 Modify | 0.002156 | 0.002156 | 0.002156 | 0.0 | 0.01 Other | | 1.514 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74362 ave 74362 max 74362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74362 Ave neighs/atom = 641.052 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 : 1256910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256910 -215.0635 -215.0635 -9.8376681 49.593502 -25.840756 -53.26575 -215.0635 0 1257000 -215.06375 -215.06375 0.71991193 -0.5905268 4.0741387 -1.3238761 -215.06375 0 1257100 -215.06375 -215.06375 0.033095276 0.25686285 -0.065468841 -0.092108178 -215.06375 0 1257200 -215.06375 -215.06375 -0.0033230327 0.041945718 0.0036662628 -0.055581079 -215.06375 0 1257300 -215.06375 -215.06375 0.012612769 0.066088209 -0.046845655 0.018595753 -215.06375 0 1257400 -215.06375 -215.06375 -0.0007515949 0.0035281537 -0.0018485153 -0.0039344231 -215.06375 0 1257500 -215.06375 -215.06375 -0.00014732364 -9.3730385e-05 1.6147296e-06 -0.00034985526 -215.06375 0 1257600 -215.06375 -215.06375 -1.6187709e-06 -2.444675e-06 -2.776751e-06 3.6511349e-07 -215.06375 0 1257637 -215.06375 -215.06375 5.6560335e-06 8.1205567e-06 2.6379855e-06 6.2095585e-06 -215.06375 0 Loop time of 30.0827 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.063499145 -215.063753403 -215.063753403 Force two-norm initial, final = 0.243051 3.49466e-08 Force max component initial, final = 0.165837 2.5276e-08 Final line search alpha, max atom move = 1 2.5276e-08 Iterations, force evaluations = 727 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.495 | 27.495 | 27.495 | 0.0 | 91.40 Neigh | 0.78979 | 0.78979 | 0.78979 | 0.0 | 2.63 Comm | 0.44369 | 0.44369 | 0.44369 | 0.0 | 1.47 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.022468 | 0.022468 | 0.022468 | 0.0 | 0.07 Other | | 1.332 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74398 ave 74398 max 74398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74398 Ave neighs/atom = 641.362 Neighbor list builds = 67 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 : 1257637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257637 -215.09252 -215.09252 -12.651074 65.041653 -34.668728 -68.326145 -215.09252 0 1257700 -215.09293 -215.09293 -0.54716561 -2.2002433 6.0864234 -5.5276769 -215.09293 0 1257800 -215.09294 -215.09294 0.14946807 1.1062837 -0.47573324 -0.18214627 -215.09294 0 1257900 -215.09294 -215.09294 0.24232163 0.13816557 0.6992321 -0.11043278 -215.09294 0 1258000 -215.09294 -215.09294 -0.00010383718 0.10310068 -0.039679546 -0.063732648 -215.09294 0 1258100 -215.09294 -215.09294 -0.00011306607 -0.00085088039 0.00011802354 0.00039365864 -215.09294 0 1258200 -215.09294 -215.09294 -0.00048742005 0.00011065058 -0.00093702502 -0.00063588571 -215.09294 0 1258300 -215.09294 -215.09294 -2.8119453e-07 4.2101786e-07 1.033165e-06 -2.2977665e-06 -215.09294 0 1258400 -215.09294 -215.09294 -1.4370898e-09 -3.4558333e-07 8.4445357e-07 -5.0318151e-07 -215.09294 0 1258500 -215.09294 -215.09294 1.0450999e-09 6.7253725e-09 -7.2907368e-09 3.700664e-09 -215.09294 0 1258596 -215.09294 -215.09294 -2.1307768e-10 1.1653019e-09 3.6179215e-10 -2.1663271e-09 -215.09294 0 Loop time of 39.2433 on 1 procs for 959 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.092522223 -215.092944833 -215.092944833 Force two-norm initial, final = 0.316153 7.85662e-12 Force max component initial, final = 0.212711 6.74482e-12 Final line search alpha, max atom move = 1 6.74482e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.559 | 36.559 | 36.559 | 0.0 | 93.16 Neigh | 0.61688 | 0.61688 | 0.61688 | 0.0 | 1.57 Comm | 0.82198 | 0.82198 | 0.82198 | 0.0 | 2.09 Output | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.00 Modify | 0.018893 | 0.018893 | 0.018893 | 0.0 | 0.05 Other | | 1.226 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74134 ave 74134 max 74134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74134 Ave neighs/atom = 639.086 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258596 -215.12575 -215.12575 -14.535107 77.358769 -42.896137 -78.067952 -215.12575 0 1258600 -215.12603 -215.12603 31.450515 35.848511 -26.563355 85.06639 -215.12603 0 1258700 -215.1263 -215.1263 0.43060826 0.45317012 0.14013738 0.69851729 -215.1263 0 1258800 -215.12631 -215.12631 -0.020387276 0.002712087 -0.091952639 0.028078725 -215.12631 0 1258900 -215.12631 -215.12631 -0.00043194417 0.0054941913 0.0076441948 -0.014434219 -215.12631 0 1259000 -215.12631 -215.12631 -8.4588522e-05 1.2013036e-05 -0.0001887675 -7.7011107e-05 -215.12631 0 1259061 -215.12631 -215.12631 -1.9384453e-07 5.7910233e-06 -6.0840417e-06 -2.8851517e-07 -215.12631 0 Loop time of 19.5046 on 1 procs for 465 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 = -215.125747146 -215.126308408 -215.126308408 Force two-norm initial, final = 0.370873 4.12404e-08 Force max component initial, final = 0.243018 1.89408e-08 Final line search alpha, max atom move = 0.5 9.47039e-09 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.658 | 17.658 | 17.658 | 0.0 | 90.53 Neigh | 0.77645 | 0.77645 | 0.77645 | 0.0 | 3.98 Comm | 0.31636 | 0.31636 | 0.31636 | 0.0 | 1.62 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0012786 | 0.0012786 | 0.0012786 | 0.0 | 0.01 Other | | 0.7523 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74310 ave 74310 max 74310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74310 Ave neighs/atom = 640.603 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259061 -215.16023 -215.16023 -14.249304 85.967538 -49.603949 -79.111501 -215.16023 0 1259100 -215.16078 -215.16078 1.5251052 6.7234252 -0.83780963 -1.3102999 -215.16078 0 1259200 -215.16082 -215.16082 1.5774455 -0.39244992 -0.31788655 5.4426729 -215.16082 0 1259300 -215.16084 -215.16084 0.031173487 -0.99689035 0.18543842 0.90497239 -215.16084 0 1259400 -215.16084 -215.16084 0.030119487 -0.054393777 0.2722695 -0.12751726 -215.16084 0 1259500 -215.16084 -215.16084 0.031544615 -0.14659727 -0.0044625699 0.24569369 -215.16084 0 1259600 -215.16084 -215.16084 0.037746781 0.090925707 0.015232964 0.0070816726 -215.16084 0 1259700 -215.16084 -215.16084 0.0003590335 0.001718327 -0.00047620467 -0.00016502184 -215.16084 0 1259800 -215.16084 -215.16084 2.8647237e-06 -2.3249299e-06 1.5790651e-05 -4.8715495e-06 -215.16084 0 1259836 -215.16084 -215.16084 -1.9314066e-08 -8.7529044e-08 1.9009472e-08 1.0577374e-08 -215.16084 0 Loop time of 33.2271 on 1 procs for 775 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 = -215.160227588 -215.160838854 -215.160838854 Force two-norm initial, final = 0.398644 4.37167e-09 Force max component initial, final = 0.267582 7.29601e-10 Final line search alpha, max atom move = 0.5 3.648e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.462 | 29.462 | 29.462 | 0.0 | 88.67 Neigh | 1.881 | 1.881 | 1.881 | 0.0 | 5.66 Comm | 0.74659 | 0.74659 | 0.74659 | 0.0 | 2.25 Output | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.00 Modify | 0.0021603 | 0.0021603 | 0.0021603 | 0.0 | 0.01 Other | | 1.135 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74538 ave 74538 max 74538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74538 Ave neighs/atom = 642.569 Neighbor list builds = 160 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259836 -215.19232 -215.19232 -13.593303 88.010713 -55.112847 -73.677775 -215.19232 0 1259900 -215.19286 -215.19286 -0.63520592 2.7795942 -0.58714847 -4.0980635 -215.19286 0 1260000 -215.19287 -215.19287 -0.41047037 -0.59105159 -0.22088418 -0.41947534 -215.19287 0 1260100 -215.19288 -215.19288 0.040927173 0.064345374 0.1602761 -0.10183995 -215.19288 0 1260200 -215.19288 -215.19288 -0.0020767623 0.039549932 -0.024879936 -0.020900283 -215.19288 0 1260300 -215.19288 -215.19288 -0.0057092912 -0.01184344 -0.002211819 -0.0030726146 -215.19288 0 1260400 -215.19288 -215.19288 -6.9294194e-05 -9.5818722e-05 -4.1261676e-05 -7.0802184e-05 -215.19288 0 1260500 -215.19288 -215.19288 -1.87227e-07 1.7685711e-06 2.1810989e-07 -2.548362e-06 -215.19288 0 1260600 -215.19288 -215.19288 -7.7792098e-09 -1.1394952e-08 -1.0410198e-08 -1.5324799e-09 -215.19288 0 1260647 -215.19288 -215.19288 -6.7074654e-09 -2.5669444e-09 -8.9929274e-09 -8.5625245e-09 -215.19288 0 Loop time of 33.2322 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.192322815 -215.192875185 -215.192875185 Force two-norm initial, final = 0.399364 4.50912e-11 Force max component initial, final = 0.273916 2.79934e-11 Final line search alpha, max atom move = 1 2.79934e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.62 | 30.62 | 30.62 | 0.0 | 92.14 Neigh | 0.51151 | 0.51151 | 0.51151 | 0.0 | 1.54 Comm | 0.66138 | 0.66138 | 0.66138 | 0.0 | 1.99 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.00 Modify | 0.022531 | 0.022531 | 0.022531 | 0.0 | 0.07 Other | | 1.416 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 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 : 1260647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260647 -215.21796 -215.21796 -10.971983 84.686296 -58.743388 -58.858859 -215.21796 0 1260700 -215.21831 -215.21831 -2.3843586 -3.0192328 -1.6427133 -2.4911296 -215.21831 0 1260800 -215.21834 -215.21834 -1.1208237 -0.64299142 -1.3425739 -1.3769059 -215.21834 0 1260900 -215.21835 -215.21835 -0.3422431 -0.37917665 -0.38688623 -0.26066642 -215.21835 0 1261000 -215.21835 -215.21835 -0.095305552 2.4497762 -1.2737578 -1.461935 -215.21835 0 1261100 -215.21835 -215.21835 -0.016146777 0.091657579 -0.071144582 -0.068953329 -215.21835 0 1261200 -215.21835 -215.21835 -0.015557956 -0.027341434 -0.015011155 -0.0043212797 -215.21835 0 1261300 -215.21835 -215.21835 -0.0022115413 -0.0010379745 -0.00092960687 -0.0046670424 -215.21835 0 1261400 -215.21835 -215.21835 0.016625032 0.003438183 0.026508336 0.019928576 -215.21835 0 1261500 -215.21835 -215.21835 8.1632896e-05 -0.00099809115 0.00063353726 0.00060945258 -215.21835 0 1261600 -215.21835 -215.21835 -4.7999336e-05 -7.8803479e-05 -2.3301802e-05 -4.1892725e-05 -215.21835 0 1261700 -215.21835 -215.21835 -4.2189429e-06 -2.5591894e-06 -3.7866692e-06 -6.3109701e-06 -215.21835 0 1261800 -215.21835 -215.21835 7.4534593e-08 1.1979901e-08 1.2642616e-07 8.5197713e-08 -215.21835 0 1261874 -215.21835 -215.21835 -9.8172847e-10 1.0966063e-08 1.1262733e-08 -2.5173982e-08 -215.21835 0 Loop time of 49.9614 on 1 procs for 1227 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.217963808 -215.218348944 -215.218348944 Force two-norm initial, final = 0.371491 9.40682e-11 Force max component initial, final = 0.263546 7.83502e-11 Final line search alpha, max atom move = 1 7.83502e-11 Iterations, force evaluations = 1227 2453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.497 | 46.497 | 46.497 | 0.0 | 93.07 Neigh | 0.50315 | 0.50315 | 0.50315 | 0.0 | 1.01 Comm | 0.71412 | 0.71412 | 0.71412 | 0.0 | 1.43 Output | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.00 Modify | 0.019512 | 0.019512 | 0.019512 | 0.0 | 0.04 Other | | 2.227 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261874 -215.23298 -215.23298 -5.9358654 75.917998 -59.607723 -34.117871 -215.23298 0 1261900 -215.23315 -215.23315 -2.6740885 -0.62770094 -0.72266016 -6.6719043 -215.23315 0 1262000 -215.23316 -215.23316 0.19623141 0.41335417 -0.20798452 0.38332457 -215.23316 0 1262100 -215.23316 -215.23316 0.22576207 0.34206714 0.025601709 0.30961736 -215.23316 0 1262200 -215.23316 -215.23316 0.070528551 0.12250803 -0.0084792202 0.097556838 -215.23316 0 1262300 -215.23316 -215.23316 -0.032530184 -0.003505247 -0.041006387 -0.053078919 -215.23316 0 1262400 -215.23316 -215.23316 -0.00047291711 -0.00087618555 0.00043886804 -0.00098143382 -215.23316 0 1262500 -215.23316 -215.23316 -5.2593799e-05 9.6691626e-05 -0.0001765541 -7.7918927e-05 -215.23316 0 1262594 -215.23316 -215.23316 -6.7025008e-07 -1.0900667e-06 -8.5169462e-07 -6.898892e-08 -215.23316 0 Loop time of 29.3589 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.232979857 -215.23315859 -215.23315859 Force two-norm initial, final = 0.319462 4.06108e-08 Force max component initial, final = 0.236242 8.23406e-09 Final line search alpha, max atom move = 1 8.23406e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.459 | 27.459 | 27.459 | 0.0 | 93.53 Neigh | 0.33297 | 0.33297 | 0.33297 | 0.0 | 1.13 Comm | 0.4051 | 0.4051 | 0.4051 | 0.0 | 1.38 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.022299 | 0.022299 | 0.022299 | 0.0 | 0.08 Other | | 1.139 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 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 : 1262594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262594 -215.23372 -215.23372 -0.40079265 59.76228 -58.667552 -2.2971061 -215.23372 0 1262600 -215.23377 -215.23377 -0.31467145 -0.2257169 0.18404419 -0.90234166 -215.23377 0 1262700 -215.23378 -215.23378 -0.52823847 -0.23020236 -0.80816827 -0.54634479 -215.23378 0 1262800 -215.23378 -215.23378 0.002582392 -0.014348976 0.092312945 -0.070216793 -215.23378 0 1262900 -215.23378 -215.23378 -0.011123369 -0.028519748 -0.024143449 0.019293089 -215.23378 0 1263000 -215.23378 -215.23378 -0.010329505 0.0028424822 -0.11788839 0.084057392 -215.23378 0 1263100 -215.23378 -215.23378 0.00021502413 0.00055771582 -0.00017593655 0.00026329311 -215.23378 0 1263200 -215.23378 -215.23378 -2.4032339e-06 5.5829684e-05 -9.7668625e-05 3.462924e-05 -215.23378 0 1263300 -215.23378 -215.23378 -8.2809988e-06 -8.7291544e-06 -7.7164508e-06 -8.397391e-06 -215.23378 0 1263400 -215.23378 -215.23378 -4.8254184e-10 3.8855493e-09 -3.6801009e-11 -5.2963738e-09 -215.23378 0 1263455 -215.23378 -215.23378 -5.7487494e-09 -2.5654943e-09 -1.8933967e-08 4.2532129e-09 -215.23378 0 Loop time of 34.7417 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.233719654 -215.23377875 -215.23377875 Force two-norm initial, final = 0.260785 6.62236e-11 Force max component initial, final = 0.185962 5.89322e-11 Final line search alpha, max atom move = 1 5.89322e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.938 | 32.938 | 32.938 | 0.0 | 94.81 Neigh | 0.0039968 | 0.0039968 | 0.0039968 | 0.0 | 0.01 Comm | 0.52258 | 0.52258 | 0.52258 | 0.0 | 1.50 Output | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.00 Modify | 0.0022883 | 0.0022883 | 0.0022883 | 0.0 | 0.01 Other | | 1.274 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 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 : 1263455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263455 -215.21774 -215.21774 7.0795058 39.358716 -54.700071 36.579873 -215.21774 0 1263500 -215.21788 -215.21788 0.62275653 -0.096029631 1.355635 0.6086642 -215.21788 0 1263600 -215.21789 -215.21789 -0.49092142 -1.4111891 0.2007166 -0.26229175 -215.21789 0 1263700 -215.21789 -215.21789 -0.17989483 0.0083071833 0.35476978 -0.90276147 -215.21789 0 1263800 -215.21789 -215.21789 -0.19464543 -0.40319077 0.06497603 -0.24572155 -215.21789 0 1263900 -215.2179 -215.2179 0.035899794 0.016442194 0.039291059 0.051966129 -215.2179 0 1264000 -215.2179 -215.2179 0.0029045554 0.005580259 0.001078424 0.0020549833 -215.2179 0 1264100 -215.2179 -215.2179 0.00029424557 0.00020800922 -0.00040550293 0.0010802304 -215.2179 0 1264200 -215.2179 -215.2179 -7.4114087e-05 -0.0006358862 -0.00096864156 0.0013821855 -215.2179 0 1264300 -215.2179 -215.2179 1.6427441e-06 6.64939e-07 1.8245363e-06 2.438757e-06 -215.2179 0 1264373 -215.2179 -215.2179 -6.5250051e-08 1.5183771e-08 -1.6888082e-07 -4.2053101e-08 -215.2179 0 Loop time of 37.341 on 1 procs for 918 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.217738317 -215.217895738 -215.217895738 Force two-norm initial, final = 0.240005 5.62957e-10 Force max component initial, final = 0.170209 5.25648e-10 Final line search alpha, max atom move = 1 5.25648e-10 Iterations, force evaluations = 918 1835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.773 | 34.773 | 34.773 | 0.0 | 93.12 Neigh | 0.36525 | 0.36525 | 0.36525 | 0.0 | 0.98 Comm | 0.45159 | 0.45159 | 0.45159 | 0.0 | 1.21 Output | 0.020886 | 0.020886 | 0.020886 | 0.0 | 0.06 Modify | 0.022807 | 0.022807 | 0.022807 | 0.0 | 0.06 Other | | 1.708 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 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 : 1264373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264373 -215.1844 -215.1844 14.212873 15.022253 -49.327432 76.943797 -215.1844 0 1264400 -215.18487 -215.18487 -1.5951742 -0.83822187 -3.9806072 0.033306355 -215.18487 0 1264500 -215.18493 -215.18493 1.3244644 2.6494643 1.5345509 -0.21062186 -215.18493 0 1264600 -215.18494 -215.18494 0.19728714 -0.36604575 -0.087296829 1.045204 -215.18494 0 1264700 -215.18494 -215.18494 0.031379725 0.30706672 -0.094590065 -0.11833748 -215.18494 0 1264800 -215.18494 -215.18494 0.0001451349 0.002483843 -0.0026376842 0.00058924593 -215.18494 0 1264900 -215.18494 -215.18494 -3.4044479e-05 -2.7602591e-05 -2.212255e-05 -5.2408295e-05 -215.18494 0 1265000 -215.18494 -215.18494 1.2995144e-07 2.1357935e-07 4.611907e-07 -2.8491573e-07 -215.18494 0 1265031 -215.18494 -215.18494 -5.0410233e-07 -5.8563839e-07 -4.9541593e-07 -4.3125268e-07 -215.18494 0 Loop time of 27.3743 on 1 procs for 658 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.184398554 -215.184937725 -215.184937725 Force two-norm initial, final = 0.293039 3.55999e-09 Force max component initial, final = 0.239435 1.82247e-09 Final line search alpha, max atom move = 1 1.82247e-09 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.191 | 25.191 | 25.191 | 0.0 | 92.03 Neigh | 0.81108 | 0.81108 | 0.81108 | 0.0 | 2.96 Comm | 0.3794 | 0.3794 | 0.3794 | 0.0 | 1.39 Output | 0.020839 | 0.020839 | 0.020839 | 0.0 | 0.08 Modify | 0.0018218 | 0.0018218 | 0.0018218 | 0.0 | 0.01 Other | | 0.9698 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 72 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 : 1265031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265031 -215.13506 -215.13506 21.55545 -9.632311 -42.414795 116.71345 -215.13506 0 1265100 -215.13619 -215.13619 2.724206 -2.9719266 12.685951 -1.5414068 -215.13619 0 1265200 -215.13621 -215.13621 0.15786488 0.22885395 0.06340915 0.18133155 -215.13621 0 1265300 -215.13622 -215.13622 0.023257484 -0.024339417 0.073346355 0.020765515 -215.13622 0 1265400 -215.13622 -215.13622 0.00011173934 0.00061101299 2.2378589e-05 -0.00029817356 -215.13622 0 1265500 -215.13622 -215.13622 2.3146239e-06 6.0207857e-06 -7.7701718e-06 8.6932578e-06 -215.13622 0 1265600 -215.13622 -215.13622 -3.0532367e-06 -7.4883605e-07 -4.2114024e-06 -4.1994717e-06 -215.13622 0 1265700 -215.13622 -215.13622 6.2482639e-08 7.3791579e-08 3.0635391e-08 8.3020946e-08 -215.13622 0 1265702 -215.13622 -215.13622 2.2386716e-11 1.2358678e-09 1.1052146e-09 -2.2739222e-09 -215.13622 0 Loop time of 27.6906 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.135055444 -215.136215254 -215.136215254 Force two-norm initial, final = 0.395526 3.2112e-11 Force max component initial, final = 0.363223 7.3775e-12 Final line search alpha, max atom move = 1 7.3775e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.607 | 25.607 | 25.607 | 0.0 | 92.48 Neigh | 0.66921 | 0.66921 | 0.66921 | 0.0 | 2.42 Comm | 0.32514 | 0.32514 | 0.32514 | 0.0 | 1.17 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.0018003 | 0.0018003 | 0.0018003 | 0.0 | 0.01 Other | | 1.087 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74930 ave 74930 max 74930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74930 Ave neighs/atom = 645.948 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265702 -215.07278 -215.07278 27.306869 -32.466235 -34.89714 149.28398 -215.07278 0 1265800 -215.07462 -215.07462 -0.13215072 0.1519405 -0.26596214 -0.28243053 -215.07462 0 1265900 -215.07463 -215.07463 0.039906135 -0.23761645 -0.097084335 0.45441919 -215.07463 0 1266000 -215.07463 -215.07463 -0.0097621843 -0.049730639 -0.022104642 0.042548729 -215.07463 0 1266100 -215.07463 -215.07463 -0.0074243292 0.030478559 0.025156347 -0.077907893 -215.07463 0 1266200 -215.07463 -215.07463 5.9299916e-05 3.1850353e-05 0.00027958211 -0.00013353272 -215.07463 0 1266291 -215.07463 -215.07463 -4.2042769e-05 0.00011624139 -0.00014729891 -9.5070788e-05 -215.07463 0 Loop time of 24.8252 on 1 procs for 589 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.072784727 -215.074628204 -215.074628204 Force two-norm initial, final = 0.497963 6.6282e-07 Force max component initial, final = 0.464649 4.58581e-07 Final line search alpha, max atom move = 1 4.58581e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.443 | 22.443 | 22.443 | 0.0 | 90.41 Neigh | 1.0262 | 1.0262 | 1.0262 | 0.0 | 4.13 Comm | 0.46401 | 0.46401 | 0.46401 | 0.0 | 1.87 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.0016246 | 0.0016246 | 0.0016246 | 0.0 | 0.01 Other | | 0.8899 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74938 ave 74938 max 74938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74938 Ave neighs/atom = 646.017 Neighbor list builds = 86 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266291 -215.00168 -215.00168 32.275816 -51.167204 -27.641058 175.63571 -215.00168 0 1266300 -215.00352 -215.00352 -5.4656919 -12.814337 -4.370607 0.78786827 -215.00352 0 1266400 -215.00409 -215.00409 0.89471941 1.0473194 0.72453872 0.91230012 -215.00409 0 1266500 -215.00412 -215.00412 -0.10880978 -0.64328092 0.82640301 -0.50955143 -215.00412 0 1266600 -215.00412 -215.00412 0.0067225872 0.023318403 0.025680647 -0.028831288 -215.00412 0 1266700 -215.00412 -215.00412 0.0027272911 0.0011841152 0.0071850953 -0.00018733706 -215.00412 0 1266733 -215.00412 -215.00412 -0.019926832 -0.029324241 -0.011352119 -0.019104136 -215.00412 0 Loop time of 18.8987 on 1 procs for 442 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.001681836 -215.00411604 -215.00411604 Force two-norm initial, final = 0.587501 0.000123676 Force max component initial, final = 0.546766 9.13294e-05 Final line search alpha, max atom move = 1 9.13294e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.903 | 16.903 | 16.903 | 0.0 | 89.44 Neigh | 1.052 | 1.052 | 1.052 | 0.0 | 5.57 Comm | 0.39518 | 0.39518 | 0.39518 | 0.0 | 2.09 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0012481 | 0.0012481 | 0.0012481 | 0.0 | 0.01 Other | | 0.5467 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266733 -214.92621 -214.92621 33.585615 -65.923966 -21.356684 188.0375 -214.92621 0 1266800 -214.92889 -214.92889 -3.5560515 -14.72957 2.6162715 1.4451439 -214.92889 0 1266900 -214.92896 -214.92896 0.359361 0.30620504 0.94300253 -0.17112458 -214.92896 0 1267000 -214.92896 -214.92896 -0.010822243 0.006360426 -0.28248772 0.24366056 -214.92896 0 1267100 -214.92896 -214.92896 0.14377382 0.0078198171 0.30690637 0.11659528 -214.92896 0 1267200 -214.92896 -214.92896 0.0089384542 0.025949867 -0.0048729991 0.0057384941 -214.92896 0 1267300 -214.92896 -214.92896 0.00059732893 0.0049320131 -0.0023227202 -0.00081730611 -214.92896 0 1267400 -214.92896 -214.92896 0.0020560529 0.0091508493 0.0055230228 -0.0085057133 -214.92896 0 1267500 -214.92896 -214.92896 0.0015885568 -0.00018054789 0.00072028822 0.00422593 -214.92896 0 1267600 -214.92896 -214.92896 7.0619974e-07 9.4239548e-06 -2.1174889e-06 -5.1878667e-06 -214.92896 0 1267700 -214.92896 -214.92896 -2.6013022e-08 -3.3182809e-08 -9.1208339e-09 -3.5735423e-08 -214.92896 0 1267800 -214.92896 -214.92896 4.9336244e-09 1.2258349e-08 8.9334493e-09 -6.3909249e-09 -214.92896 0 1267900 -214.92896 -214.92896 -2.6066709e-10 -2.4831269e-10 -5.0141208e-10 -3.2276511e-11 -214.92896 0 1268000 -214.92896 -214.92896 7.4456328e-10 1.6201274e-09 -3.6847475e-10 9.8203715e-10 -214.92896 0 1268100 -214.92896 -214.92896 -6.6803475e-10 -1.9449146e-09 -1.9066559e-10 1.3147598e-10 -214.92896 0 1268108 -214.92896 -214.92896 1.0290951e-09 1.8911619e-09 1.0125143e-09 1.8360919e-10 -214.92896 0 Loop time of 56.1811 on 1 procs for 1375 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.926210413 -214.928963622 -214.928963622 Force two-norm initial, final = 0.636256 6.74825e-12 Force max component initial, final = 0.585501 5.89159e-12 Final line search alpha, max atom move = 1 5.89159e-12 Iterations, force evaluations = 1375 2750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.864 | 51.864 | 51.864 | 0.0 | 92.32 Neigh | 0.91217 | 0.91217 | 0.91217 | 0.0 | 1.62 Comm | 0.94755 | 0.94755 | 0.94755 | 0.0 | 1.69 Output | 0.021228 | 0.021228 | 0.021228 | 0.0 | 0.04 Modify | 0.019938 | 0.019938 | 0.019938 | 0.0 | 0.04 Other | | 2.416 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75030 ave 75030 max 75030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75030 Ave neighs/atom = 646.81 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268108 -214.8505 -214.8505 34.334607 -73.943741 -15.687834 192.6354 -214.8505 0 1268200 -214.85325 -214.85325 2.215406 6.9113533 4.987769 -5.2529042 -214.85325 0 1268300 -214.85328 -214.85328 0.82069281 1.0372785 1.29772 0.12707985 -214.85328 0 1268400 -214.85329 -214.85329 -0.25782573 -0.10289963 -0.52982498 -0.14075257 -214.85329 0 1268500 -214.85329 -214.85329 0.097108992 -0.055846953 0.23108572 0.11608821 -214.85329 0 1268600 -214.85329 -214.85329 0.0061275007 -0.00088086167 0.0082886161 0.010974748 -214.85329 0 1268700 -214.85329 -214.85329 0.0066333165 -0.0026090984 0.010963191 0.011545857 -214.85329 0 1268800 -214.85329 -214.85329 0.0041026724 0.0048554498 -0.0039101059 0.011362673 -214.85329 0 1268900 -214.85329 -214.85329 1.9150352e-05 2.400383e-05 2.7094633e-05 6.352593e-06 -214.85329 0 1268933 -214.85329 -214.85329 -4.7611788e-09 -1.4808651e-08 5.2703743e-10 -1.9225791e-12 -214.85329 0 Loop time of 34.536 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.850501612 -214.853292766 -214.853292766 Force two-norm initial, final = 0.656669 2.92701e-10 Force max component initial, final = 0.599958 6.48019e-11 Final line search alpha, max atom move = 1 6.48019e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.206 | 31.206 | 31.206 | 0.0 | 90.36 Neigh | 1.2692 | 1.2692 | 1.2692 | 0.0 | 3.67 Comm | 0.7507 | 0.7507 | 0.7507 | 0.0 | 2.17 Output | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.00 Modify | 0.002188 | 0.002188 | 0.002188 | 0.0 | 0.01 Other | | 1.308 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75014 ave 75014 max 75014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75014 Ave neighs/atom = 646.672 Neighbor list builds = 114 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268933 -214.87612 -214.87612 -10.004188 1.7080817 25.000554 -56.7212 -214.87612 0 1269000 -214.87637 -214.87637 0.021129009 3.8833686 -4.3079808 0.48799926 -214.87637 0 1269100 -214.87637 -214.87637 -0.0044748372 0.019208162 0.14612103 -0.1787537 -214.87637 0 1269200 -214.87637 -214.87637 0.060263867 0.016750791 0.067882599 0.09615821 -214.87637 0 1269300 -214.87637 -214.87637 -0.010654269 -0.0020319364 -0.021178468 -0.0087524026 -214.87637 0 1269400 -214.87637 -214.87637 8.4266453e-05 -0.00038842034 0.00011908828 0.00052213142 -214.87637 0 1269500 -214.87637 -214.87637 -1.7656718e-07 -0.00012198825 0.00014549482 -2.4036267e-05 -214.87637 0 1269600 -214.87637 -214.87637 2.1407358e-07 7.4568312e-07 9.1001762e-07 -1.01348e-06 -214.87637 0 1269700 -214.87637 -214.87637 -6.4437183e-08 -6.0710565e-08 -7.2736631e-08 -5.9864353e-08 -214.87637 0 1269800 -214.87637 -214.87637 1.3714891e-08 1.3316943e-08 2.7716954e-08 1.1077497e-10 -214.87637 0 1269825 -214.87637 -214.87637 -1.3036392e-09 -1.8069654e-09 3.8406042e-09 -5.9445565e-09 -214.87637 0 Loop time of 36.5029 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.876123346 -214.876374059 -214.876374059 Force two-norm initial, final = 0.196643 2.58524e-11 Force max component initial, final = 0.1767 1.852e-11 Final line search alpha, max atom move = 1 1.852e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.688 | 33.688 | 33.688 | 0.0 | 92.29 Neigh | 0.66867 | 0.66867 | 0.66867 | 0.0 | 1.83 Comm | 0.7047 | 0.7047 | 0.7047 | 0.0 | 1.93 Output | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.00 Modify | 0.022815 | 0.022815 | 0.022815 | 0.0 | 0.06 Other | | 1.418 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75086 ave 75086 max 75086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75086 Ave neighs/atom = 647.293 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269825 -214.80367 -214.80367 32.262836 -76.677604 -6.8567232 180.32284 -214.80367 0 1269900 -214.80602 -214.80602 0.66712425 -0.81201139 0.60173005 2.2116541 -214.80602 0 1270000 -214.80608 -214.80608 -0.81180548 -0.43976031 -1.9521768 -0.043479302 -214.80608 0 1270100 -214.80608 -214.80608 0.03607348 0.12666443 -0.16431471 0.14587072 -214.80608 0 1270200 -214.80608 -214.80608 0.014708124 0.021330274 -0.041172498 0.063966596 -214.80608 0 1270300 -214.80608 -214.80608 0.00019891253 0.0026743567 0.00049168427 -0.0025693034 -214.80608 0 1270364 -214.80608 -214.80608 9.6730261e-06 2.379333e-05 2.9603139e-06 2.2654349e-06 -214.80608 0 Loop time of 22.6093 on 1 procs for 539 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.803669513 -214.806079916 -214.806079916 Force two-norm initial, final = 0.621872 4.85346e-07 Force max component initial, final = 0.561707 1.19113e-07 Final line search alpha, max atom move = 1 1.19113e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.434 | 20.434 | 20.434 | 0.0 | 90.38 Neigh | 0.92745 | 0.92745 | 0.92745 | 0.0 | 4.10 Comm | 0.3923 | 0.3923 | 0.3923 | 0.0 | 1.74 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0014834 | 0.0014834 | 0.0014834 | 0.0 | 0.01 Other | | 0.8541 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270364 -214.73918 -214.73918 29.513287 -74.936937 -4.2037679 167.68056 -214.73918 0 1270400 -214.74106 -214.74106 -14.189317 -21.836016 -25.406953 4.6750182 -214.74106 0 1270500 -214.74121 -214.74121 -1.8700279 -2.3015254 -1.8110192 -1.4975392 -214.74121 0 1270600 -214.74122 -214.74122 -0.12470659 -0.68387021 -0.28699674 0.59674719 -214.74122 0 1270700 -214.74123 -214.74123 0.080997437 -0.017790456 0.18777123 0.073011543 -214.74123 0 1270800 -214.74123 -214.74123 0.0011120054 -0.0032998744 0.011837092 -0.0052012012 -214.74123 0 1270900 -214.74123 -214.74123 0.0046563279 0.0060629974 0.0089041979 -0.00099821147 -214.74123 0 1271000 -214.74123 -214.74123 6.1549169e-05 0.00010086273 -2.8371989e-05 0.00011215677 -214.74123 0 1271100 -214.74123 -214.74123 2.3871479e-08 1.7053995e-07 2.2524698e-07 -3.2417249e-07 -214.74123 0 1271156 -214.74123 -214.74123 -1.6758792e-06 -2.8035397e-06 -1.7797829e-06 -4.4431494e-07 -214.74123 0 Loop time of 33.1635 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.73918352 -214.741225581 -214.741225581 Force two-norm initial, final = 0.582527 1.04509e-08 Force max component initial, final = 0.522449 8.73928e-09 Final line search alpha, max atom move = 1 8.73928e-09 Iterations, force evaluations = 792 1583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.71 | 29.71 | 29.71 | 0.0 | 89.59 Neigh | 1.3058 | 1.3058 | 1.3058 | 0.0 | 3.94 Comm | 0.80759 | 0.80759 | 0.80759 | 0.0 | 2.44 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.00 Modify | 0.0020337 | 0.0020337 | 0.0020337 | 0.0 | 0.01 Other | | 1.338 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 118 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271156 -214.6827 -214.6827 26.413313 -67.355318 -2.055545 148.6508 -214.6827 0 1271200 -214.6842 -214.6842 0.20380262 -9.1482363 10.59789 -0.83824543 -214.6842 0 1271300 -214.68425 -214.68425 -0.39390254 0.96128042 -0.24293515 -1.9000529 -214.68425 0 1271400 -214.68426 -214.68426 -0.72824327 -0.99909329 -0.12914368 -1.0564928 -214.68426 0 1271500 -214.68427 -214.68427 0.70981087 0.33143039 0.98003788 0.81796433 -214.68427 0 1271600 -214.68427 -214.68427 -0.0052682408 -0.0074691839 -0.0098533831 0.0015178444 -214.68427 0 1271687 -214.68427 -214.68427 0.0054280338 0.0023120307 0.0073514797 0.006620591 -214.68427 0 Loop time of 22.7525 on 1 procs for 531 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.682696766 -214.684270756 -214.684270756 Force two-norm initial, final = 0.517444 3.41987e-05 Force max component initial, final = 0.463259 2.29132e-05 Final line search alpha, max atom move = 1 2.29132e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.119 | 20.119 | 20.119 | 0.0 | 88.42 Neigh | 1.333 | 1.333 | 1.333 | 0.0 | 5.86 Comm | 0.45807 | 0.45807 | 0.45807 | 0.0 | 2.01 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.00 Modify | 0.0014601 | 0.0014601 | 0.0014601 | 0.0 | 0.01 Other | | 0.8407 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 Neighbor list builds = 119 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271687 -214.63599 -214.63599 21.744233 -57.718521 -0.86909952 123.82032 -214.63599 0 1271700 -214.63686 -214.63686 -19.960562 0.032016793 -19.238836 -40.674867 -214.63686 0 1271800 -214.63706 -214.63706 0.13026375 -0.091511879 1.2039223 -0.72161917 -214.63706 0 1271900 -214.63707 -214.63707 -0.94169828 -0.66106263 -1.3710379 -0.79299426 -214.63707 0 1272000 -214.63707 -214.63707 -0.0321919 -0.0099663228 -0.20799582 0.12138644 -214.63707 0 1272100 -214.63707 -214.63707 0.15711297 0.40308153 -0.0099448079 0.078202196 -214.63707 0 1272200 -214.63707 -214.63707 0.011902533 0.028650447 -0.018864702 0.025921854 -214.63707 0 1272247 -214.63707 -214.63707 0.00026261876 0.0053082249 0.012000786 -0.016521154 -214.63707 0 Loop time of 23.2233 on 1 procs for 560 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.635988086 -214.637067379 -214.637067379 Force two-norm initial, final = 0.433052 7.74244e-05 Force max component initial, final = 0.385955 5.14915e-05 Final line search alpha, max atom move = 1 5.14915e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.124 | 21.124 | 21.124 | 0.0 | 90.96 Neigh | 0.77596 | 0.77596 | 0.77596 | 0.0 | 3.34 Comm | 0.47357 | 0.47357 | 0.47357 | 0.0 | 2.04 Output | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.00 Modify | 0.0015435 | 0.0015435 | 0.0015435 | 0.0 | 0.01 Other | | 0.8478 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272247 -214.60032 -214.60032 16.605235 -45.024632 -0.060734518 94.901071 -214.60032 0 1272300 -214.60093 -214.60093 -0.33165006 -0.57693222 0.15830966 -0.57632762 -214.60093 0 1272400 -214.60094 -214.60094 -0.14524813 0.54652728 -0.82092287 -0.16134882 -214.60094 0 1272500 -214.60094 -214.60094 0.65069878 0.30131379 0.5937684 1.0570141 -214.60094 0 1272600 -214.60095 -214.60095 -0.041270858 1.8240017 -1.9937044 0.045890141 -214.60095 0 1272700 -214.60095 -214.60095 0.046747937 -0.0012476385 0.12224478 0.019246666 -214.60095 0 1272800 -214.60095 -214.60095 0.01438102 0.0067279034 0.024081251 0.012333906 -214.60095 0 1272900 -214.60095 -214.60095 0.001641075 0.00069203684 0.0028704159 0.0013607721 -214.60095 0 1273000 -214.60095 -214.60095 -1.5808067e-07 4.1892983e-05 -4.3770358e-05 1.4031326e-06 -214.60095 0 1273017 -214.60095 -214.60095 7.7023506e-09 -5.4560596e-07 5.5807406e-07 1.0638949e-08 -214.60095 0 Loop time of 31.532 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -214.600315409 -214.600947814 -214.600947814 Force two-norm initial, final = 0.332959 9.16724e-09 Force max component initial, final = 0.295862 2.20592e-09 Final line search alpha, max atom move = 0.5 1.10296e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.15 | 29.15 | 29.15 | 0.0 | 92.44 Neigh | 0.59357 | 0.59357 | 0.59357 | 0.0 | 1.88 Comm | 0.47119 | 0.47119 | 0.47119 | 0.0 | 1.49 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.00 Modify | 0.0020428 | 0.0020428 | 0.0020428 | 0.0 | 0.01 Other | | 1.315 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273017 -214.57654 -214.57654 11.227154 -30.145119 0.1308064 63.695776 -214.57654 0 1273100 -214.57682 -214.57682 0.47461089 0.49522705 1.6949409 -0.76633531 -214.57682 0 1273200 -214.57682 -214.57682 0.091414563 0.17767918 -0.061782565 0.15834707 -214.57682 0 1273300 -214.57682 -214.57682 -0.0068572215 0.057329194 -0.030460275 -0.047440583 -214.57682 0 1273400 -214.57682 -214.57682 -0.022289243 -0.017765281 -0.0336562 -0.015446248 -214.57682 0 1273500 -214.57682 -214.57682 -4.6176253e-06 -1.5432486e-06 3.0370529e-06 -1.534668e-05 -214.57682 0 1273600 -214.57682 -214.57682 -3.2680494e-06 -1.4314653e-05 -1.8467585e-05 2.2978089e-05 -214.57682 0 1273637 -214.57682 -214.57682 6.7457708e-08 2.7705089e-07 2.7932917e-07 -3.5400694e-07 -214.57682 0 Loop time of 25.2648 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.576536488 -214.576821863 -214.576821863 Force two-norm initial, final = 0.223385 2.92225e-09 Force max component initial, final = 0.198603 1.10373e-09 Final line search alpha, max atom move = 1 1.10373e-09 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.415 | 23.415 | 23.415 | 0.0 | 92.68 Neigh | 0.37278 | 0.37278 | 0.37278 | 0.0 | 1.48 Comm | 0.45589 | 0.45589 | 0.45589 | 0.0 | 1.80 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.00 Modify | 0.0016518 | 0.0016518 | 0.0016518 | 0.0 | 0.01 Other | | 1.019 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74694 ave 74694 max 74694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74694 Ave neighs/atom = 643.914 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 : 1273637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273637 -214.56519 -214.56519 5.0710343 -14.844941 0.17994632 29.878097 -214.56519 0 1273700 -214.56525 -214.56525 0.30542957 -0.1530638 0.54111255 0.52823997 -214.56525 0 1273800 -214.56526 -214.56526 -0.048985261 -0.41661471 -0.081922136 0.35158106 -214.56526 0 1273900 -214.56526 -214.56526 -0.0091834232 -0.023102521 -0.011496623 0.007048874 -214.56526 0 1274000 -214.56526 -214.56526 -0.0008554309 -0.0026304068 -0.00053595059 0.00060006466 -214.56526 0 1274100 -214.56526 -214.56526 -0.00057666866 0.0040598147 0.0006163735 -0.0064061942 -214.56526 0 1274200 -214.56526 -214.56526 -0.0009077665 -0.0011581492 -0.00073610253 -0.00082904782 -214.56526 0 1274300 -214.56526 -214.56526 -0.00047414626 -0.00058612783 -0.00072361607 -0.00011269487 -214.56526 0 1274370 -214.56526 -214.56526 -1.006776e-07 -2.6722576e-06 -1.4167756e-06 3.7870004e-06 -214.56526 0 Loop time of 29.5475 on 1 procs for 733 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.565186403 -214.56525568 -214.56525568 Force two-norm initial, final = 0.105922 3.15444e-07 Force max component initial, final = 0.0931682 1.05235e-07 Final line search alpha, max atom move = 1 1.05235e-07 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.93 | 27.93 | 27.93 | 0.0 | 94.53 Neigh | 0.14208 | 0.14208 | 0.14208 | 0.0 | 0.48 Comm | 0.32731 | 0.32731 | 0.32731 | 0.0 | 1.11 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.0019231 | 0.0019231 | 0.0019231 | 0.0 | 0.01 Other | | 1.146 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74682 ave 74682 max 74682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74682 Ave neighs/atom = 643.81 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 : 1274370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274370 -214.5665 -214.5665 -0.26994368 1.6733681 0.37881444 -2.8620136 -214.5665 0 1274400 -214.5665 -214.5665 -0.845995 -0.53930568 -1.6607059 -0.33797342 -214.5665 0 1274500 -214.56651 -214.56651 -0.061555183 0.19626497 -0.16878918 -0.21214134 -214.56651 0 1274541 -214.56651 -214.56651 0.011737276 0.0031597142 0.035799883 -0.0037477698 -214.56651 0 Loop time of 6.92254 on 1 procs for 171 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.566498727 -214.5665052 -214.5665052 Force two-norm initial, final = 0.0121181 0.00011327 Force max component initial, final = 0.00892493 0.000111638 Final line search alpha, max atom move = 1 0.000111638 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5606 | 6.5606 | 6.5606 | 0.0 | 94.77 Neigh | 0.024371 | 0.024371 | 0.024371 | 0.0 | 0.35 Comm | 0.055512 | 0.055512 | 0.055512 | 0.0 | 0.80 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.01 Other | | 0.2815 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74658 ave 74658 max 74658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74658 Ave neighs/atom = 643.603 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 : 1274541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274541 -214.58046 -214.58046 -6.3881579 17.161924 0.026586974 -36.352984 -214.58046 0 1274600 -214.58055 -214.58055 -0.25286321 0.37158741 -0.62354797 -0.50662906 -214.58055 0 1274700 -214.58055 -214.58055 -0.0072676562 -0.028292024 0.025647679 -0.019158623 -214.58055 0 1274800 -214.58055 -214.58055 0.047829559 -0.054528876 -0.049146687 0.24716424 -214.58055 0 1274900 -214.58055 -214.58055 -0.0016453965 -0.0013263004 -0.0020244442 -0.0015854449 -214.58055 0 1275000 -214.58055 -214.58055 -1.3296877e-05 0.00027209755 -0.00026139082 -5.0597363e-05 -214.58055 0 1275100 -214.58055 -214.58055 -3.1144998e-05 -3.4983829e-05 -3.5162779e-05 -2.3288386e-05 -214.58055 0 1275181 -214.58055 -214.58055 -1.3206406e-08 -9.7423878e-09 -1.1340601e-08 -1.8536229e-08 -214.58055 0 Loop time of 26.0732 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.580455236 -214.580554088 -214.580554088 Force two-norm initial, final = 0.127549 5.62103e-10 Force max component initial, final = 0.113363 1.156e-10 Final line search alpha, max atom move = 1 1.156e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.152 | 24.152 | 24.152 | 0.0 | 92.63 Neigh | 0.31646 | 0.31646 | 0.31646 | 0.0 | 1.21 Comm | 0.47424 | 0.47424 | 0.47424 | 0.0 | 1.82 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.00 Modify | 0.0017755 | 0.0017755 | 0.0017755 | 0.0 | 0.01 Other | | 1.128 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74706 ave 74706 max 74706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74706 Ave neighs/atom = 644.017 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 : 1275181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275181 -214.60675 -214.60675 -11.728013 32.477647 0.17142561 -67.833113 -214.60675 0 1275200 -214.60703 -214.60703 -1.7730193 -0.21361543 -9.1438305 4.0383881 -214.60703 0 1275300 -214.60708 -214.60708 -0.016630884 -0.32412003 -0.18337469 0.45760207 -214.60708 0 1275400 -214.60708 -214.60708 0.021127635 0.0056651775 0.036104385 0.021613342 -214.60708 0 1275500 -214.60708 -214.60708 -0.0016331736 0.013016896 -0.03527199 0.017355574 -214.60708 0 1275600 -214.60708 -214.60708 -5.3171052e-05 -0.00021324327 -7.1956725e-05 0.00012568684 -214.60708 0 1275700 -214.60708 -214.60708 -2.3979521e-05 -2.9307047e-05 -3.8512781e-05 -4.1187358e-06 -214.60708 0 1275800 -214.60708 -214.60708 -6.4169981e-09 -3.0485366e-08 2.0137629e-08 -8.9032578e-09 -214.60708 0 1275857 -214.60708 -214.60708 1.0133684e-08 2.6186716e-08 1.7434791e-08 -1.3220455e-08 -214.60708 0 Loop time of 27.8193 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.606745294 -214.607080569 -214.607080569 Force two-norm initial, final = 0.238447 1.07232e-10 Force max component initial, final = 0.21152 8.16405e-11 Final line search alpha, max atom move = 1 8.16405e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.621 | 25.621 | 25.621 | 0.0 | 92.10 Neigh | 0.63453 | 0.63453 | 0.63453 | 0.0 | 2.28 Comm | 0.45693 | 0.45693 | 0.45693 | 0.0 | 1.64 Output | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.00 Modify | 0.0018251 | 0.0018251 | 0.0018251 | 0.0 | 0.01 Other | | 1.105 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275857 -214.64476 -214.64476 -17.43091 45.715523 0.22095592 -98.22921 -214.64476 0 1275900 -214.6454 -214.6454 3.9814941 6.9551772 6.1042745 -1.1149695 -214.6454 0 1276000 -214.64545 -214.64545 1.1821516 1.004703 -0.14824359 2.6899953 -214.64545 0 1276100 -214.64546 -214.64546 0.03714311 0.19019025 0.12201945 -0.20078037 -214.64546 0 1276200 -214.64546 -214.64546 0.071336603 0.086552992 0.11356754 0.013889276 -214.64546 0 1276300 -214.64546 -214.64546 0.020577502 0.075934429 -0.11269975 0.098497824 -214.64546 0 1276400 -214.64546 -214.64546 0.04053417 0.066338661 0.022757777 0.032506073 -214.64546 0 1276500 -214.64546 -214.64546 0.0019378061 0.0017933426 0.0016516368 0.0023684389 -214.64546 0 1276600 -214.64546 -214.64546 0.0033781767 0.0045012008 0.0041354561 0.0014978732 -214.64546 0 1276700 -214.64546 -214.64546 -1.3045615e-05 -7.0531545e-06 -3.0232665e-05 -1.8510248e-06 -214.64546 0 1276800 -214.64546 -214.64546 1.4575501e-08 1.4859432e-09 2.685024e-08 1.539032e-08 -214.64546 0 1276898 -214.64546 -214.64546 -2.6852244e-09 -1.6507347e-08 -9.6991613e-09 1.8150835e-08 -214.64546 0 Loop time of 43.195 on 1 procs for 1041 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.644764424 -214.645462779 -214.645462779 Force two-norm initial, final = 0.343407 8.26968e-11 Force max component initial, final = 0.306273 5.65981e-11 Final line search alpha, max atom move = 1 5.65981e-11 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.438 | 39.438 | 39.438 | 0.0 | 91.30 Neigh | 1.2571 | 1.2571 | 1.2571 | 0.0 | 2.91 Comm | 0.79368 | 0.79368 | 0.79368 | 0.0 | 1.84 Output | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.00 Modify | 0.043462 | 0.043462 | 0.043462 | 0.0 | 0.10 Other | | 1.662 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276898 -214.69357 -214.69357 -22.02356 56.888046 1.0727886 -124.03152 -214.69357 0 1276900 -214.69367 -214.69367 -15.228529 -21.514932 -17.805201 -6.3654544 -214.69367 0 1277000 -214.69466 -214.69466 2.4896346 5.8995494 0.93334478 0.63600949 -214.69466 0 1277100 -214.69468 -214.69468 -0.52155742 0.59040258 -1.6001006 -0.55497425 -214.69468 0 1277200 -214.69469 -214.69469 -0.45756685 -1.8733751 0.044721677 0.45595286 -214.69469 0 1277300 -214.6947 -214.6947 -0.45584186 -0.76023599 -0.53363111 -0.07365847 -214.6947 0 1277400 -214.69471 -214.69471 -0.047817074 -0.039597067 0.012372391 -0.11622655 -214.69471 0 1277500 -214.69471 -214.69471 -0.0029094891 0.056794073 -0.0430209 -0.02250164 -214.69471 0 1277574 -214.69471 -214.69471 0.0037346279 0.012559998 0.00029869244 -0.0016548065 -214.69471 0 Loop time of 29.1338 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.693567671 -214.694705484 -214.694705484 Force two-norm initial, final = 0.432586 4.80295e-05 Force max component initial, final = 0.386668 3.91415e-05 Final line search alpha, max atom move = 1 3.91415e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.378 | 25.378 | 25.378 | 0.0 | 87.11 Neigh | 1.8147 | 1.8147 | 1.8147 | 0.0 | 6.23 Comm | 0.77568 | 0.77568 | 0.77568 | 0.0 | 2.66 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.001879 | 0.001879 | 0.001879 | 0.0 | 0.01 Other | | 1.163 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 152 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277574 -214.75179 -214.75179 -25.820489 65.741643 2.5603446 -145.76346 -214.75179 0 1277600 -214.75323 -214.75323 1.8393008 4.347483 -3.3192821 4.4897014 -214.75323 0 1277700 -214.75338 -214.75338 0.30521922 0.55665334 -1.3593411 1.7183454 -214.75338 0 1277800 -214.7534 -214.7534 -0.5490652 -0.65721165 -0.52708669 -0.46289727 -214.7534 0 1277900 -214.7534 -214.7534 0.15895269 -0.087520597 0.097580396 0.46679826 -214.7534 0 1278000 -214.7534 -214.7534 -0.12766364 0.056812219 -0.021205985 -0.41859714 -214.7534 0 1278100 -214.7534 -214.7534 -0.0060350681 -0.012485236 0.0097570002 -0.015376969 -214.7534 0 1278200 -214.7534 -214.7534 -0.0043138942 -0.011552656 0.0042456821 -0.0056347084 -214.7534 0 1278261 -214.7534 -214.7534 0.00025102148 5.6584614e-05 0.00011440906 0.00058207078 -214.7534 0 Loop time of 28.8478 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 = -214.75178901 -214.753396746 -214.753396746 Force two-norm initial, final = 0.507021 5.51773e-06 Force max component initial, final = 0.454336 1.81455e-06 Final line search alpha, max atom move = 1 1.81455e-06 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.368 | 26.368 | 26.368 | 0.0 | 91.40 Neigh | 0.97581 | 0.97581 | 0.97581 | 0.0 | 3.38 Comm | 0.5688 | 0.5688 | 0.5688 | 0.0 | 1.97 Output | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.00 Modify | 0.042601 | 0.042601 | 0.042601 | 0.0 | 0.15 Other | | 0.8923 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278261 -214.81753 -214.81753 -28.78046 71.318799 4.5774324 -162.23761 -214.81753 0 1278300 -214.8194 -214.8194 3.8676596 1.6333157 7.3182541 2.6514089 -214.8194 0 1278400 -214.81956 -214.81956 -0.59443405 -4.9206213 3.2435033 -0.10618411 -214.81956 0 1278500 -214.81957 -214.81957 -0.52601273 -0.026921076 -0.79297244 -0.75814467 -214.81957 0 1278600 -214.81957 -214.81957 -0.0017445721 -0.016744923 -0.0025400737 0.01405128 -214.81957 0 1278655 -214.81957 -214.81957 -1.9248836e-06 0.00010359538 -0.00010119691 -8.1731156e-06 -214.81957 0 Loop time of 17.3267 on 1 procs for 394 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.81752943 -214.819566501 -214.819566501 Force two-norm initial, final = 0.562114 6.28498e-07 Force max component initial, final = 0.50558 3.22677e-07 Final line search alpha, max atom move = 1 3.22677e-07 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.975 | 14.975 | 14.975 | 0.0 | 86.43 Neigh | 1.3465 | 1.3465 | 1.3465 | 0.0 | 7.77 Comm | 0.38031 | 0.38031 | 0.38031 | 0.0 | 2.19 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.01 Other | | 0.6237 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74966 ave 74966 max 74966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74966 Ave neighs/atom = 646.259 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278655 -214.88827 -214.88827 -30.561262 72.715603 7.319728 -171.71912 -214.88827 0 1278700 -214.89048 -214.89048 -1.3738444 -6.0065503 -6.8304026 8.7154198 -214.89048 0 1278800 -214.8906 -214.8906 0.42304844 0.69397337 -1.8659383 2.4411102 -214.8906 0 1278900 -214.89062 -214.89062 -0.86489866 -0.43421933 -1.335103 -0.8253736 -214.89062 0 1279000 -214.89062 -214.89062 0.10206789 -0.13465276 0.16342717 0.27742927 -214.89062 0 1279100 -214.89062 -214.89062 0.0042595409 -0.0037402139 0.025856439 -0.0093376021 -214.89062 0 1279200 -214.89062 -214.89062 -0.0065123627 -0.0064405636 -0.0034273221 -0.0096692025 -214.89062 0 1279300 -214.89062 -214.89062 4.1718764e-05 3.3140483e-06 1.13169e-05 0.00011052534 -214.89062 0 1279400 -214.89062 -214.89062 -9.4624274e-06 -6.0498215e-05 -6.4305428e-05 9.641636e-05 -214.89062 0 1279494 -214.89062 -214.89062 -2.7659016e-09 -1.1756378e-08 -5.8458619e-09 9.304535e-09 -214.89062 0 Loop time of 35.9557 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.888273445 -214.890622355 -214.890622355 Force two-norm initial, final = 0.591891 7.21327e-11 Force max component initial, final = 0.535007 3.66091e-11 Final line search alpha, max atom move = 1 3.66091e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.071 | 32.071 | 32.071 | 0.0 | 89.20 Neigh | 1.9317 | 1.9317 | 1.9317 | 0.0 | 5.37 Comm | 0.64498 | 0.64498 | 0.64498 | 0.0 | 1.79 Output | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.00 Modify | 0.0025218 | 0.0025218 | 0.0025218 | 0.0 | 0.01 Other | | 1.305 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75030 ave 75030 max 75030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75030 Ave neighs/atom = 646.81 Neighbor list builds = 165 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279494 -214.96089 -214.96089 -30.933164 69.160972 11.321098 -173.28156 -214.96089 0 1279500 -214.96246 -214.96246 -18.243917 -30.17608 -30.489369 5.9336974 -214.96246 0 1279600 -214.96332 -214.96332 1.912882 1.1889229 1.0240203 3.5257029 -214.96332 0 1279700 -214.96335 -214.96335 0.65013429 1.0171212 0.90718192 0.026099757 -214.96335 0 1279800 -214.96335 -214.96335 0.15642503 0.19066035 0.0048779688 0.27373678 -214.96335 0 1279900 -214.96335 -214.96335 0.15388554 0.094396612 0.20052135 0.16673865 -214.96335 0 1280000 -214.96335 -214.96335 -0.019439455 -0.16099301 -0.075258498 0.17793314 -214.96335 0 1280100 -214.96335 -214.96335 -0.020198168 -0.019165659 -0.011261836 -0.030167008 -214.96335 0 1280109 -214.96335 -214.96335 -0.005715152 -0.00067624185 -0.0020550832 -0.014414131 -214.96335 0 Loop time of 26.0245 on 1 procs for 615 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.960885895 -214.963348916 -214.963348916 Force two-norm initial, final = 0.593026 5.43918e-05 Force max component initial, final = 0.539748 4.49082e-05 Final line search alpha, max atom move = 1 4.49082e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.38 | 23.38 | 23.38 | 0.0 | 89.84 Neigh | 1.0473 | 1.0473 | 1.0473 | 0.0 | 4.02 Comm | 0.42759 | 0.42759 | 0.42759 | 0.0 | 1.64 Output | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.00 Modify | 0.0016789 | 0.0016789 | 0.0016789 | 0.0 | 0.01 Other | | 1.167 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280109 -215.0316 -215.0316 -29.552669 60.431341 16.694249 -165.7836 -215.0316 0 1280200 -215.03388 -215.03388 0.02087934 0.45989686 -0.70752435 0.31026551 -215.03388 0 1280300 -215.03391 -215.03391 -0.52880403 -1.0648191 -0.65486294 0.13326996 -215.03391 0 1280400 -215.03391 -215.03391 0.028989798 0.053750249 0.05522989 -0.022010745 -215.03391 0 1280500 -215.03391 -215.03391 -0.047402887 -0.10866022 -0.014412638 -0.019135804 -215.03391 0 1280600 -215.03391 -215.03391 -0.0023955775 -0.0010630417 -0.0052194103 -0.00090428049 -215.03391 0 1280700 -215.03391 -215.03391 -2.8616407e-06 -4.9550248e-05 6.0057453e-06 3.4959581e-05 -215.03391 0 1280800 -215.03391 -215.03391 -2.1322165e-06 -3.9108327e-06 -3.3852986e-06 8.9948183e-07 -215.03391 0 1280900 -215.03391 -215.03391 2.2559397e-08 1.9703859e-07 -7.7143549e-09 -1.2164605e-07 -215.03391 0 1281000 -215.03391 -215.03391 5.1664572e-09 3.4968316e-09 1.835959e-09 1.0166581e-08 -215.03391 0 1281100 -215.03391 -215.03391 2.2703544e-09 1.9414433e-10 1.2479676e-09 5.3689513e-09 -215.03391 0 1281144 -215.03391 -215.03391 1.4418825e-09 4.1642951e-10 4.3382271e-09 -4.2900927e-10 -215.03391 0 Loop time of 43.0189 on 1 procs for 1035 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.031598734 -215.033914907 -215.033914907 Force two-norm initial, final = 0.562605 1.56343e-11 Force max component initial, final = 0.516272 1.35074e-11 Final line search alpha, max atom move = 1 1.35074e-11 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.346 | 39.346 | 39.346 | 0.0 | 91.46 Neigh | 1.2126 | 1.2126 | 1.2126 | 0.0 | 2.82 Comm | 0.61278 | 0.61278 | 0.61278 | 0.0 | 1.42 Output | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.00 Modify | 0.0028131 | 0.0028131 | 0.0028131 | 0.0 | 0.01 Other | | 1.844 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281144 -215.09616 -215.09616 -27.343587 45.81938 22.23283 -150.08297 -215.09616 0 1281200 -215.09798 -215.09798 -3.6848389 -1.715379 -1.0679459 -8.2711917 -215.09798 0 1281300 -215.09808 -215.09808 0.49692692 -0.87272527 -0.065593805 2.4290998 -215.09808 0 1281400 -215.09809 -215.09809 0.11302571 -0.28760765 0.65686979 -0.030185025 -215.09809 0 1281500 -215.09809 -215.09809 0.03234691 0.0091290046 0.052231468 0.035680256 -215.09809 0 1281600 -215.09809 -215.09809 -5.7998596e-07 4.4319142e-06 1.5084686e-05 -2.1256558e-05 -215.09809 0 1281700 -215.09809 -215.09809 -1.2352858e-06 -1.2431382e-05 7.2731252e-06 1.4523993e-06 -215.09809 0 1281800 -215.09809 -215.09809 5.9433393e-07 7.131839e-07 4.4835158e-07 6.2146632e-07 -215.09809 0 1281801 -215.09809 -215.09809 -5.6901579e-09 2.1050121e-07 1.0123472e-07 -3.288064e-07 -215.09809 0 Loop time of 27.7594 on 1 procs for 657 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.096156872 -215.098089158 -215.098089158 Force two-norm initial, final = 0.503277 1.34597e-09 Force max component initial, final = 0.467278 1.02396e-09 Final line search alpha, max atom move = 1 1.02396e-09 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.98 | 24.98 | 24.98 | 0.0 | 89.99 Neigh | 1.2368 | 1.2368 | 1.2368 | 0.0 | 4.46 Comm | 0.35914 | 0.35914 | 0.35914 | 0.0 | 1.29 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.0018415 | 0.0018415 | 0.0018415 | 0.0 | 0.01 Other | | 1.181 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 106 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281801 -215.15031 -215.15031 -22.110058 27.762907 29.395465 -123.48855 -215.15031 0 1281900 -215.15158 -215.15158 1.5002192 -4.2960263 3.9583362 4.8383476 -215.15158 0 1282000 -215.15164 -215.15164 2.5595132 5.7640433 0.78153935 1.132957 -215.15164 0 1282100 -215.15165 -215.15165 -0.3751433 -1.1240124 0.32795477 -0.3293723 -215.15165 0 1282200 -215.15166 -215.15166 0.013530569 -0.051807101 0.43295393 -0.34055512 -215.15166 0 1282300 -215.15166 -215.15166 -0.054375567 -0.0025616446 -0.16127152 0.00070646065 -215.15166 0 1282400 -215.15166 -215.15166 0.0032664653 0.0031994892 0.0032319463 0.0033679604 -215.15166 0 1282500 -215.15166 -215.15166 1.9361207e-05 3.016318e-05 0.00020819727 -0.00018027683 -215.15166 0 1282576 -215.15166 -215.15166 2.4185888e-06 5.3101934e-06 -1.4984577e-07 2.0954186e-06 -215.15166 0 Loop time of 33.9743 on 1 procs for 775 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 = -215.150309874 -215.151656924 -215.151656924 Force two-norm initial, final = 0.412846 3.93452e-08 Force max component initial, final = 0.384404 1.6525e-08 Final line search alpha, max atom move = 0.5 8.26252e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.506 | 29.506 | 29.506 | 0.0 | 86.85 Neigh | 2.5602 | 2.5602 | 2.5602 | 0.0 | 7.54 Comm | 0.7987 | 0.7987 | 0.7987 | 0.0 | 2.35 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.0020278 | 0.0020278 | 0.0020278 | 0.0 | 0.01 Other | | 1.107 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 210 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282576 -215.19028 -215.19028 -16.549142 4.9614146 36.084384 -90.693224 -215.19028 0 1282600 -215.19087 -215.19087 -10.54266 -23.207158 -6.9451566 -1.4756636 -215.19087 0 1282700 -215.19099 -215.19099 2.4396507 3.4778202 -1.4046321 5.2457641 -215.19099 0 1282800 -215.19101 -215.19101 -0.011354591 -0.041405681 0.70928435 -0.70194244 -215.19101 0 1282900 -215.19101 -215.19101 -0.64475606 -1.4434708 -0.55997117 0.069173777 -215.19101 0 1283000 -215.19101 -215.19101 -0.14758204 -0.024389786 -0.47379009 0.055433763 -215.19101 0 1283100 -215.19101 -215.19101 -0.21995632 -0.34039963 -0.12127143 -0.19819788 -215.19101 0 1283200 -215.19101 -215.19101 -0.053803441 0.1215035 -0.071281925 -0.2116319 -215.19101 0 1283300 -215.19101 -215.19101 -0.011223712 -0.015586572 -0.011106078 -0.0069784851 -215.19101 0 1283400 -215.19101 -215.19101 -0.00053357463 -0.0013915302 -0.0020673494 0.0018581557 -215.19101 0 1283420 -215.19101 -215.19101 -0.00056572638 -0.0021577407 0.0027924448 -0.0023318832 -215.19101 0 Loop time of 36.4876 on 1 procs for 844 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.190276219 -215.191014749 -215.191014749 Force two-norm initial, final = 0.310258 1.32685e-05 Force max component initial, final = 0.282274 8.6893e-06 Final line search alpha, max atom move = 1 8.6893e-06 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.209 | 32.209 | 32.209 | 0.0 | 88.27 Neigh | 2.2642 | 2.2642 | 2.2642 | 0.0 | 6.21 Comm | 0.61163 | 0.61163 | 0.61163 | 0.0 | 1.68 Output | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.00 Modify | 0.0022635 | 0.0022635 | 0.0022635 | 0.0 | 0.01 Other | | 1.4 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 194 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283420 -215.21358 -215.21358 -9.7884831 -19.424514 42.282759 -52.223694 -215.21358 0 1283500 -215.21384 -215.21384 -0.077929511 -0.74001714 0.94447157 -0.43824296 -215.21384 0 1283600 -215.21384 -215.21384 -0.12365117 0.25791756 -0.57377316 -0.05509792 -215.21384 0 1283700 -215.21384 -215.21384 -0.019978425 -0.097948164 0.033139301 0.0048735881 -215.21384 0 1283800 -215.21384 -215.21384 -0.019555288 0.04952717 -0.077432698 -0.030760336 -215.21384 0 1283893 -215.21384 -215.21384 3.8779689e-05 -0.00017898839 0.0002526395 4.2687953e-05 -215.21384 0 Loop time of 19.8176 on 1 procs for 473 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.213577062 -215.213842362 -215.213842362 Force two-norm initial, final = 0.220633 2.66885e-06 Force max component initial, final = 0.162524 7.86052e-07 Final line search alpha, max atom move = 1 7.86052e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.267 | 18.267 | 18.267 | 0.0 | 92.17 Neigh | 0.67535 | 0.67535 | 0.67535 | 0.0 | 3.41 Comm | 0.30363 | 0.30363 | 0.30363 | 0.0 | 1.53 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0012724 | 0.0012724 | 0.0012724 | 0.0 | 0.01 Other | | 0.5703 | | | 2.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283893 -215.21953 -215.21953 -2.8187182 -43.084729 47.558098 -12.929524 -215.21953 0 1283900 -215.21957 -215.21957 -0.77710972 0.13721651 -1.0724195 -1.3961262 -215.21957 0 1284000 -215.21958 -215.21958 0.031315057 0.0019682306 0.1060212 -0.014044259 -215.21958 0 1284100 -215.21958 -215.21958 0.13792232 -0.089105669 0.28576892 0.2171037 -215.21958 0 1284200 -215.21958 -215.21958 0.0040515846 0.020096116 -0.0057057764 -0.002235586 -215.21958 0 1284242 -215.21958 -215.21958 0.0016558471 -5.1462777e-05 0.0018394981 0.0031795061 -215.21958 0 Loop time of 14.2613 on 1 procs for 349 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.219527808 -215.219581073 -215.219581073 Force two-norm initial, final = 0.204027 1.2196e-05 Force max component initial, final = 0.147995 9.89441e-06 Final line search alpha, max atom move = 1 9.89441e-06 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.045 | 13.045 | 13.045 | 0.0 | 91.47 Neigh | 0.24402 | 0.24402 | 0.24402 | 0.0 | 1.71 Comm | 0.30939 | 0.30939 | 0.30939 | 0.0 | 2.17 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.01 Other | | 0.6617 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 1284242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284242 -215.20945 -215.20945 4.0240931 -63.135727 51.70497 23.503036 -215.20945 0 1284300 -215.20955 -215.20955 -0.58192899 0.13650823 -0.75605154 -1.1262437 -215.20955 0 1284400 -215.20955 -215.20955 -0.54436819 0.25874377 -0.75931036 -1.132538 -215.20955 0 1284500 -215.20956 -215.20956 -0.1644509 -0.081223582 -0.087224591 -0.32490453 -215.20956 0 1284600 -215.20956 -215.20956 -0.081694754 -0.16601832 -0.047718593 -0.031347346 -215.20956 0 1284700 -215.20956 -215.20956 0.0010268674 -0.00039955289 -0.0038953925 0.0073755475 -215.20956 0 1284800 -215.20956 -215.20956 0.0011994178 -0.0067510224 0.0060070832 0.0043421927 -215.20956 0 1284900 -215.20956 -215.20956 -0.010608333 -0.0083308947 -0.017677941 -0.0058161629 -215.20956 0 1285000 -215.20956 -215.20956 -5.0865511e-06 0.00020609749 -0.00027066815 4.9311006e-05 -215.20956 0 1285060 -215.20956 -215.20956 -3.5813129e-05 -6.4916284e-05 4.3253415e-05 -8.5776519e-05 -215.20956 0 Loop time of 33.2896 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.209450222 -215.209556233 -215.209556233 Force two-norm initial, final = 0.26484 3.69814e-07 Force max component initial, final = 0.196467 2.66909e-07 Final line search alpha, max atom move = 1 2.66909e-07 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.28 | 31.28 | 31.28 | 0.0 | 93.96 Neigh | 0.27661 | 0.27661 | 0.27661 | 0.0 | 0.83 Comm | 0.46333 | 0.46333 | 0.46333 | 0.0 | 1.39 Output | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.00 Modify | 0.0021694 | 0.0021694 | 0.0021694 | 0.0 | 0.01 Other | | 1.267 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 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 : 1285060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285060 -215.18635 -215.18635 9.903015 -77.932474 53.648778 53.992741 -215.18635 0 1285100 -215.18665 -215.18665 -4.3568232 -2.8195113 -6.5430959 -3.7078625 -215.18665 0 1285200 -215.18667 -215.18667 0.34090437 -1.2791632 1.0797149 1.2221614 -215.18667 0 1285300 -215.18667 -215.18667 -0.7350023 -0.86690292 -0.76190078 -0.57620321 -215.18667 0 1285400 -215.18667 -215.18667 -0.5149976 -0.22233957 -0.70841122 -0.61424202 -215.18667 0 1285500 -215.18667 -215.18667 -0.011904495 -0.075079254 0.0085653105 0.030800458 -215.18667 0 1285600 -215.18667 -215.18667 0.024221609 0.024981291 0.060331169 -0.012647632 -215.18667 0 1285700 -215.18667 -215.18667 0.018848585 -0.03863443 -0.014472797 0.10965298 -215.18667 0 1285800 -215.18667 -215.18667 -1.1733043e-05 -1.6793768e-05 2.3584909e-07 -1.8641209e-05 -215.18667 0 1285900 -215.18667 -215.18667 2.4336814e-06 3.3363595e-06 1.8076972e-06 2.1569874e-06 -215.18667 0 1285980 -215.18667 -215.18667 4.1588743e-08 7.2615951e-08 8.6885787e-08 -3.4735509e-08 -215.18667 0 Loop time of 37.9927 on 1 procs for 920 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.18634921 -215.186673527 -215.186673527 Force two-norm initial, final = 0.341015 3.76687e-10 Force max component initial, final = 0.242518 2.70329e-10 Final line search alpha, max atom move = 1 2.70329e-10 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.851 | 34.851 | 34.851 | 0.0 | 91.73 Neigh | 0.85027 | 0.85027 | 0.85027 | 0.0 | 2.24 Comm | 0.71417 | 0.71417 | 0.71417 | 0.0 | 1.88 Output | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.00 Modify | 0.01876 | 0.01876 | 0.01876 | 0.0 | 0.05 Other | | 1.558 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74798 ave 74798 max 74798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74798 Ave neighs/atom = 644.81 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285980 -215.15422 -215.15422 13.67622 -86.947656 52.420029 75.556287 -215.15422 0 1286000 -215.15472 -215.15472 -0.72335982 -0.1219998 -0.66875428 -1.3793254 -215.15472 0 1286100 -215.15478 -215.15478 -0.24352052 -1.3915235 -0.10223189 0.76319386 -215.15478 0 1286200 -215.15479 -215.15479 -0.063045332 -0.58411821 0.32686064 0.068121573 -215.15479 0 1286300 -215.15479 -215.15479 0.16781213 -0.058005354 -0.025800402 0.58724214 -215.15479 0 1286400 -215.15479 -215.15479 0.070450591 0.18300481 0.052843567 -0.024496608 -215.15479 0 1286500 -215.15479 -215.15479 0.0011478976 0.0042045209 0.0019140455 -0.0026748736 -215.15479 0 1286567 -215.15479 -215.15479 -0.0011563586 -0.0023811513 -0.00345609 0.0023681657 -215.15479 0 Loop time of 24.5824 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.154224055 -215.154787856 -215.154787856 Force two-norm initial, final = 0.397179 1.50291e-05 Force max component initial, final = 0.27059 1.0754e-05 Final line search alpha, max atom move = 1 1.0754e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.105 | 22.105 | 22.105 | 0.0 | 89.92 Neigh | 0.78085 | 0.78085 | 0.78085 | 0.0 | 3.18 Comm | 0.64092 | 0.64092 | 0.64092 | 0.0 | 2.61 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.0015435 | 0.0015435 | 0.0015435 | 0.0 | 0.01 Other | | 1.053 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286567 -215.11734 -215.11734 16.197311 -88.869751 49.700503 87.76118 -215.11734 0 1286600 -215.118 -215.118 2.1742576 -13.76834 8.2152156 12.075897 -215.118 0 1286700 -215.11806 -215.11806 0.25948376 0.24590774 0.49356358 0.038979967 -215.11806 0 1286800 -215.11806 -215.11806 0.18909879 0.27822627 0.22023816 0.06883195 -215.11806 0 1286900 -215.11806 -215.11806 0.29350368 0.57252936 0.29768175 0.01029993 -215.11806 0 1287000 -215.11806 -215.11806 0.0028583951 -0.033930802 0.023103296 0.019402692 -215.11806 0 1287100 -215.11806 -215.11806 -0.00093311298 -0.00033424087 -0.00065312964 -0.0018119684 -215.11806 0 1287200 -215.11806 -215.11806 -8.7556146e-05 -0.00013527995 -0.00013096895 3.5804572e-06 -215.11806 0 1287300 -215.11806 -215.11806 2.2099124e-07 -2.7592175e-06 2.1515727e-06 1.2706185e-06 -215.11806 0 1287333 -215.11806 -215.11806 4.2017823e-08 1.1256463e-06 -1.9615653e-06 9.6197245e-07 -215.11806 0 Loop time of 31.6684 on 1 procs for 766 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 = -215.117344298 -215.118059321 -215.118059321 Force two-norm initial, final = 0.422529 8.72064e-09 Force max component initial, final = 0.276596 6.10437e-09 Final line search alpha, max atom move = 0.5 3.05219e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.909 | 28.909 | 28.909 | 0.0 | 91.29 Neigh | 0.78983 | 0.78983 | 0.78983 | 0.0 | 2.49 Comm | 0.61479 | 0.61479 | 0.61479 | 0.0 | 1.94 Output | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.00 Modify | 0.0021381 | 0.0021381 | 0.0021381 | 0.0 | 0.01 Other | | 1.352 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74614 ave 74614 max 74614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74614 Ave neighs/atom = 643.224 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287333 -215.07973 -215.07973 16.162877 -85.714334 44.645551 89.557415 -215.07973 0 1287400 -215.08044 -215.08044 9.3760346 16.770967 4.6836254 6.6735112 -215.08044 0 1287500 -215.08046 -215.08046 -0.0093242462 -0.0034649916 0.011642264 -0.036150011 -215.08046 0 1287600 -215.08046 -215.08046 0.018322765 -0.021914901 0.012983052 0.063900146 -215.08046 0 1287679 -215.08046 -215.08046 0.00070010788 0.0068494086 0.011070593 -0.015819678 -215.08046 0 Loop time of 14.5041 on 1 procs for 346 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.079727635 -215.080456019 -215.080456019 Force two-norm initial, final = 0.414561 6.58755e-05 Force max component initial, final = 0.278766 4.92352e-05 Final line search alpha, max atom move = 1 4.92352e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.06 | 13.06 | 13.06 | 0.0 | 90.04 Neigh | 0.65661 | 0.65661 | 0.65661 | 0.0 | 4.53 Comm | 0.27692 | 0.27692 | 0.27692 | 0.0 | 1.91 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.01 Other | | 0.5099 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74294 ave 74294 max 74294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74294 Ave neighs/atom = 640.466 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287679 -215.0448 -215.0448 15.666811 -75.783517 37.946356 84.837593 -215.0448 0 1287700 -215.04535 -215.04535 -1.2657779 -2.6594119 0.0099555628 -1.1478774 -215.04535 0 1287800 -215.04541 -215.04541 -0.27545151 -0.29086658 0.80739228 -1.3428802 -215.04541 0 1287900 -215.04541 -215.04541 -0.22631431 0.43466607 -1.1651222 0.051513219 -215.04541 0 1288000 -215.04541 -215.04541 -0.15068463 -0.63864003 0.24351107 -0.056924918 -215.04541 0 1288100 -215.04542 -215.04542 -0.15273888 -0.13207584 -0.029386706 -0.29675408 -215.04542 0 1288200 -215.04542 -215.04542 -0.0019246526 -0.00014107977 -0.097506177 0.091873299 -215.04542 0 1288300 -215.04542 -215.04542 -0.017133232 0.039396519 -0.029063387 -0.061732829 -215.04542 0 1288400 -215.04542 -215.04542 -0.015698277 0.020488356 -0.070983826 0.0034006385 -215.04542 0 1288500 -215.04542 -215.04542 -0.00096106449 -0.0011117101 -0.00090337366 -0.00086810974 -215.04542 0 1288600 -215.04542 -215.04542 -5.5250361e-06 -1.7828213e-06 3.3003579e-06 -1.8092645e-05 -215.04542 0 1288700 -215.04542 -215.04542 -2.4446361e-09 -1.7039776e-08 -2.4703168e-10 9.9528996e-09 -215.04542 0 1288800 -215.04542 -215.04542 -9.866718e-10 3.2427355e-10 -8.3066949e-10 -2.4536195e-09 -215.04542 0 1288900 -215.04542 -215.04542 7.8445425e-10 1.1126161e-09 1.0739294e-09 1.6681718e-10 -215.04542 0 1288925 -215.04542 -215.04542 5.3172362e-10 4.6155947e-10 -1.9556049e-10 1.3291719e-09 -215.04542 0 Loop time of 50.5828 on 1 procs for 1246 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.044795823 -215.045419581 -215.045419581 Force two-norm initial, final = 0.377542 4.55305e-12 Force max component initial, final = 0.264103 4.13727e-12 Final line search alpha, max atom move = 1 4.13727e-12 Iterations, force evaluations = 1246 2492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.237 | 47.237 | 47.237 | 0.0 | 93.39 Neigh | 0.6021 | 0.6021 | 0.6021 | 0.0 | 1.19 Comm | 0.62306 | 0.62306 | 0.62306 | 0.0 | 1.23 Output | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.00 Modify | 0.023712 | 0.023712 | 0.023712 | 0.0 | 0.05 Other | | 2.096 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74298 ave 74298 max 74298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74298 Ave neighs/atom = 640.5 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288925 -215.01526 -215.01526 13.213576 -62.31031 30.185645 71.765392 -215.01526 0 1289000 -215.0157 -215.0157 -3.037268 -1.4875115 -3.8803958 -3.7438968 -215.0157 0 1289100 -215.01571 -215.01571 -0.049376445 0.092821626 -0.18284025 -0.058110716 -215.01571 0 1289200 -215.01571 -215.01571 0.090899728 0.10849897 -0.0032776746 0.16747789 -215.01571 0 1289300 -215.01571 -215.01571 0.026038724 -0.072279534 0.030397046 0.11999866 -215.01571 0 1289400 -215.01571 -215.01571 0.0002196999 0.0015863569 -0.00068350148 -0.00024375572 -215.01571 0 1289500 -215.01571 -215.01571 2.6185653e-06 5.0078394e-06 -4.9104102e-07 3.3388976e-06 -215.01571 0 1289600 -215.01571 -215.01571 1.1015749e-07 6.0961601e-07 1.0768318e-06 -1.3559753e-06 -215.01571 0 1289700 -215.01571 -215.01571 -2.687285e-09 -1.2426719e-09 -4.3372107e-09 -2.4819724e-09 -215.01571 0 1289800 -215.01571 -215.01571 -5.5841815e-09 -1.6684855e-08 2.4454899e-09 -2.5131798e-09 -215.01571 0 1289837 -215.01571 -215.01571 1.7708675e-09 6.2520216e-10 2.5756544e-09 2.1117458e-09 -215.01571 0 Loop time of 37.6596 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.015263731 -215.015706966 -215.015706966 Force two-norm initial, final = 0.314115 1.09681e-11 Force max component initial, final = 0.223432 8.01864e-12 Final line search alpha, max atom move = 1 8.01864e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.739 | 34.739 | 34.739 | 0.0 | 92.25 Neigh | 0.85438 | 0.85438 | 0.85438 | 0.0 | 2.27 Comm | 0.55084 | 0.55084 | 0.55084 | 0.0 | 1.46 Output | 0.016876 | 0.016876 | 0.016876 | 0.0 | 0.04 Modify | 0.0025368 | 0.0025368 | 0.0025368 | 0.0 | 0.01 Other | | 1.496 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74346 ave 74346 max 74346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74346 Ave neighs/atom = 640.914 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289837 -214.99316 -214.99316 9.6052163 -46.409377 21.282648 53.942378 -214.99316 0 1289900 -214.9934 -214.9934 -3.3870548 -6.7411072 -3.1743785 -0.24567857 -214.9934 0 1290000 -214.99341 -214.99341 -0.35691175 -0.42494374 0.28790081 -0.93369234 -214.99341 0 1290100 -214.99341 -214.99341 0.21449933 0.11083172 0.45633307 0.076333192 -214.99341 0 1290200 -214.99341 -214.99341 0.84052773 0.65907779 1.2819548 0.58055061 -214.99341 0 1290300 -214.99341 -214.99341 0.025718918 0.14864755 -0.0037290847 -0.067761713 -214.99341 0 1290400 -214.99341 -214.99341 0.0011703872 0.0039120936 7.7845661e-05 -0.00047877759 -214.99341 0 1290500 -214.99341 -214.99341 0.00034183413 0.0003962955 0.00011986867 0.00050933822 -214.99341 0 1290600 -214.99341 -214.99341 2.8818503e-08 -2.1238424e-06 -1.8101161e-06 4.020414e-06 -214.99341 0 1290606 -214.99341 -214.99341 1.2885762e-08 -4.763254e-07 -3.4210845e-07 8.5709114e-07 -214.99341 0 Loop time of 31.4745 on 1 procs for 769 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -214.993158966 -214.993406993 -214.993406993 Force two-norm initial, final = 0.234027 4.96295e-08 Force max component initial, final = 0.167958 1.22666e-08 Final line search alpha, max atom move = 0.5 6.13329e-09 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.353 | 29.353 | 29.353 | 0.0 | 93.26 Neigh | 0.52485 | 0.52485 | 0.52485 | 0.0 | 1.67 Comm | 0.53976 | 0.53976 | 0.53976 | 0.0 | 1.71 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.0020726 | 0.0020726 | 0.0020726 | 0.0 | 0.01 Other | | 1.054 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74366 ave 74366 max 74366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74366 Ave neighs/atom = 641.086 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 : 1290606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290606 -214.97983 -214.97983 5.7493392 -27.963966 12.447974 32.76401 -214.97983 0 1290700 -214.97992 -214.97992 -0.14329464 -0.25423471 0.43540753 -0.61105674 -214.97992 0 1290800 -214.97992 -214.97992 -0.059978505 -0.49081993 -0.21502354 0.52590795 -214.97992 0 1290900 -214.97992 -214.97992 0.26426223 0.5642465 0.19622111 0.032319071 -214.97992 0 1291000 -214.97992 -214.97992 -0.002418386 0.023094814 0.0051483686 -0.035498341 -214.97992 0 1291100 -214.97992 -214.97992 -0.016441191 -0.016160976 -0.029709458 -0.0034531386 -214.97992 0 1291200 -214.97992 -214.97992 -1.7370402e-05 -0.00012054747 -9.788185e-05 0.00016631812 -214.97992 0 1291265 -214.97992 -214.97992 8.9544222e-05 7.8704113e-05 9.2612976e-05 9.7315579e-05 -214.97992 0 Loop time of 26.6824 on 1 procs for 659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.979832204 -214.979924901 -214.979924901 Force two-norm initial, final = 0.141326 4.9527e-07 Force max component initial, final = 0.102022 3.03013e-07 Final line search alpha, max atom move = 1 3.03013e-07 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.809 | 24.809 | 24.809 | 0.0 | 92.98 Neigh | 0.25211 | 0.25211 | 0.25211 | 0.0 | 0.94 Comm | 0.4747 | 0.4747 | 0.4747 | 0.0 | 1.78 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0018315 | 0.0018315 | 0.0018315 | 0.0 | 0.01 Other | | 1.144 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74366 ave 74366 max 74366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74366 Ave neighs/atom = 641.086 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 : 1291265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291265 -214.97606 -214.97606 1.153361 -8.3447122 3.2738698 8.5309253 -214.97606 0 1291300 -214.97607 -214.97607 0.2518252 0.29299091 0.18474689 0.2777378 -214.97607 0 1291400 -214.97607 -214.97607 -0.083094786 -0.081765394 -0.078899384 -0.08861958 -214.97607 0 1291500 -214.97607 -214.97607 -0.0014476937 0.0039138283 0.021076703 -0.029333612 -214.97607 0 1291600 -214.97607 -214.97607 0.022222677 0.032925291 -0.0047128896 0.038455631 -214.97607 0 1291700 -214.97607 -214.97607 -0.0025494915 -0.0019330202 -0.0030018907 -0.0027135636 -214.97607 0 1291800 -214.97607 -214.97607 0.0010367125 0.0018100484 0.0021074304 -0.00080734143 -214.97607 0 1291900 -214.97607 -214.97607 5.0054846e-06 -7.148809e-05 -0.00019744224 0.00028394679 -214.97607 0 1292000 -214.97607 -214.97607 -1.2001238e-05 8.2352828e-06 3.0501334e-05 -7.474033e-05 -214.97607 0 1292039 -214.97607 -214.97607 -4.0887362e-08 8.6763002e-07 4.426269e-07 -1.432919e-06 -214.97607 0 Loop time of 31.1477 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -214.976062282 -214.976072952 -214.976072952 Force two-norm initial, final = 0.0392609 7.3361e-09 Force max component initial, final = 0.0265652 4.46202e-09 Final line search alpha, max atom move = 0.5 2.23101e-09 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.389 | 29.389 | 29.389 | 0.0 | 94.35 Neigh | 0.077253 | 0.077253 | 0.077253 | 0.0 | 0.25 Comm | 0.51815 | 0.51815 | 0.51815 | 0.0 | 1.66 Output | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.00 Modify | 0.042815 | 0.042815 | 0.042815 | 0.0 | 0.14 Other | | 1.12 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74382 ave 74382 max 74382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74382 Ave neighs/atom = 641.224 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 : 1292039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292039 -214.98204 -214.98204 -2.5456665 11.99972 -5.5059973 -14.130722 -214.98204 0 1292100 -214.98206 -214.98206 -0.32323215 -0.94214468 0.57731579 -0.60486755 -214.98206 0 1292200 -214.98206 -214.98206 0.0055355941 -0.004899984 0.0041385683 0.017368198 -214.98206 0 1292300 -214.98206 -214.98206 -0.0016503611 -0.0022543503 0.0044156575 -0.0071123905 -214.98206 0 1292400 -214.98206 -214.98206 -0.0021105334 -0.010783533 -0.010824059 0.015275992 -214.98206 0 1292458 -214.98206 -214.98206 -2.6320964e-06 9.7850149e-05 -0.0001565235 5.0777061e-05 -214.98206 0 Loop time of 17.0701 on 1 procs for 419 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.982035873 -214.982056554 -214.982056554 Force two-norm initial, final = 0.0611091 1.34733e-06 Force max component initial, final = 0.0440032 4.87418e-07 Final line search alpha, max atom move = 1 4.87418e-07 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.915 | 15.915 | 15.915 | 0.0 | 93.24 Neigh | 0.15847 | 0.15847 | 0.15847 | 0.0 | 0.93 Comm | 0.12491 | 0.12491 | 0.12491 | 0.0 | 0.73 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 0.01 Other | | 0.8699 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74386 ave 74386 max 74386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74386 Ave neighs/atom = 641.259 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 : 1292458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292458 -214.99742 -214.99742 -7.0553827 31.027254 -14.622748 -37.570654 -214.99742 0 1292500 -214.99753 -214.99753 0.906339 -0.31540012 0.16457867 2.8698385 -214.99753 0 1292600 -214.99754 -214.99754 0.043674749 0.12606784 0.11326886 -0.10831246 -214.99754 0 1292700 -214.99754 -214.99754 0.086680572 0.011690413 0.0099591918 0.23839211 -214.99754 0 1292800 -214.99754 -214.99754 0.0014528283 -0.001888199 0.00046490351 0.0057817805 -214.99754 0 1292900 -214.99754 -214.99754 -2.0274853e-06 1.2153883e-06 -3.7808042e-06 -3.5170399e-06 -214.99754 0 1293000 -214.99754 -214.99754 -6.5923799e-07 -6.7254342e-07 -7.0990458e-07 -5.9526598e-07 -214.99754 0 1293087 -214.99754 -214.99754 -1.5503997e-08 -2.2065611e-08 6.1893968e-09 -3.0635776e-08 -214.99754 0 Loop time of 25.633 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.997421275 -214.997541342 -214.997541342 Force two-norm initial, final = 0.160322 1.19459e-10 Force max component initial, final = 0.116993 9.54031e-11 Final line search alpha, max atom move = 1 9.54031e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.979 | 23.979 | 23.979 | 0.0 | 93.55 Neigh | 0.28859 | 0.28859 | 0.28859 | 0.0 | 1.13 Comm | 0.30899 | 0.30899 | 0.30899 | 0.0 | 1.21 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0017118 | 0.0017118 | 0.0017118 | 0.0 | 0.01 Other | | 1.055 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74390 ave 74390 max 74390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74390 Ave neighs/atom = 641.293 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293087 -215.02131 -215.02131 -10.536964 48.813877 -23.018102 -57.406666 -215.02131 0 1293100 -215.02153 -215.02153 3.8366985 2.2252181 5.8639492 3.4209284 -215.02153 0 1293200 -215.02159 -215.02159 0.040521077 -0.5030192 0.21742045 0.40716198 -215.02159 0 1293300 -215.02159 -215.02159 -0.0029435435 0.019901467 -0.037438358 0.0087062606 -215.02159 0 1293400 -215.02159 -215.02159 0.012008492 0.045636183 0.04879859 -0.058409299 -215.02159 0 1293500 -215.02159 -215.02159 -0.00037729908 -0.005656105 -0.0036844363 0.0082086441 -215.02159 0 1293600 -215.02159 -215.02159 -3.6798583e-07 -5.6111318e-07 -1.050758e-07 -4.3776852e-07 -215.02159 0 1293671 -215.02159 -215.02159 -1.3028502e-08 8.5040624e-10 2.6476573e-08 -6.6412485e-08 -215.02159 0 Loop time of 24.0208 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.021309396 -215.021593307 -215.021593307 Force two-norm initial, final = 0.248231 2.30235e-10 Force max component initial, final = 0.178753 2.06811e-10 Final line search alpha, max atom move = 1 2.06811e-10 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.128 | 22.128 | 22.128 | 0.0 | 92.12 Neigh | 0.53356 | 0.53356 | 0.53356 | 0.0 | 2.22 Comm | 0.44111 | 0.44111 | 0.44111 | 0.0 | 1.84 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.00 Modify | 0.021953 | 0.021953 | 0.021953 | 0.0 | 0.09 Other | | 0.8961 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74366 ave 74366 max 74366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74366 Ave neighs/atom = 641.086 Neighbor list builds = 45 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 : 1293671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293671 -215.05218 -215.05218 -13.388339 63.877759 -30.862911 -73.179866 -215.05218 0 1293700 -215.05262 -215.05262 1.5023922 -1.4674065 3.0740077 2.9005754 -215.05262 0 1293800 -215.05265 -215.05265 -0.2412055 -0.48089143 -0.0032821573 -0.23944291 -215.05265 0 1293900 -215.05265 -215.05265 -0.078305436 -0.031050907 0.060135373 -0.26400077 -215.05265 0 1294000 -215.05266 -215.05266 0.19216943 0.38231322 -0.028469713 0.22266478 -215.05266 0 1294100 -215.05266 -215.05266 -0.077400954 -0.040029509 -0.066085256 -0.1260881 -215.05266 0 1294200 -215.05266 -215.05266 2.0840737e-05 8.05758e-05 1.4042159e-05 -3.2095746e-05 -215.05266 0 1294300 -215.05266 -215.05266 4.8024733e-06 2.3146753e-05 -9.1136021e-06 3.7426916e-07 -215.05266 0 1294366 -215.05266 -215.05266 1.3480437e-06 1.8214965e-06 7.1677614e-07 1.5058586e-06 -215.05266 0 Loop time of 28.5074 on 1 procs for 695 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.052183072 -215.052655244 -215.052655244 Force two-norm initial, final = 0.321019 1.11197e-08 Force max component initial, final = 0.22785 5.66944e-09 Final line search alpha, max atom move = 1 5.66944e-09 Iterations, force evaluations = 695 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.483 | 26.483 | 26.483 | 0.0 | 92.90 Neigh | 0.5156 | 0.5156 | 0.5156 | 0.0 | 1.81 Comm | 0.46929 | 0.46929 | 0.46929 | 0.0 | 1.65 Output | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.00 Modify | 0.0019114 | 0.0019114 | 0.0019114 | 0.0 | 0.01 Other | | 1.037 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74326 ave 74326 max 74326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74326 Ave neighs/atom = 640.741 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 : 1294366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294366 -215.08787 -215.08787 -15.24581 76.147624 -37.973352 -83.911702 -215.08787 0 1294400 -215.08846 -215.08846 -11.728824 -3.8986896 -10.005866 -21.281915 -215.08846 0 1294500 -215.08849 -215.08849 -0.50622619 -0.35421399 -0.39745635 -0.76700821 -215.08849 0 1294600 -215.0885 -215.0885 -0.46112271 -0.0009796364 -0.21648135 -1.1659072 -215.0885 0 1294700 -215.0885 -215.0885 -0.74065556 -0.88249867 -0.62746105 -0.71200696 -215.0885 0 1294800 -215.0885 -215.0885 -0.045321156 0.17459866 -0.072108259 -0.23845387 -215.0885 0 1294900 -215.0885 -215.0885 -0.004281377 -0.022145134 0.024278622 -0.014977619 -215.0885 0 1295000 -215.0885 -215.0885 -0.00069616892 -0.00023844135 -0.00075245164 -0.0010976138 -215.0885 0 1295100 -215.0885 -215.0885 5.1586286e-07 -7.7197503e-05 8.0306156e-05 -1.561064e-06 -215.0885 0 1295200 -215.0885 -215.0885 1.372293e-08 1.0767178e-07 -3.8453071e-08 -2.8049915e-08 -215.0885 0 1295300 -215.0885 -215.0885 3.4257946e-09 1.9138477e-09 5.3112315e-09 3.0523046e-09 -215.0885 0 1295400 -215.0885 -215.0885 -6.3963302e-10 -1.5813441e-10 -1.1815862e-09 -5.7917846e-10 -215.0885 0 1295420 -215.0885 -215.0885 -1.4234472e-10 4.7058604e-10 -4.1631524e-10 -4.8130495e-10 -215.0885 0 Loop time of 43.0898 on 1 procs for 1054 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.087865125 -215.088500767 -215.088500767 Force two-norm initial, final = 0.376197 3.46868e-12 Force max component initial, final = 0.26124 1.49862e-12 Final line search alpha, max atom move = 1 1.49862e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.844 | 39.844 | 39.844 | 0.0 | 92.47 Neigh | 0.67469 | 0.67469 | 0.67469 | 0.0 | 1.57 Comm | 0.64876 | 0.64876 | 0.64876 | 0.0 | 1.51 Output | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.00 Modify | 0.0029838 | 0.0029838 | 0.0029838 | 0.0 | 0.01 Other | | 1.918 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74538 ave 74538 max 74538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74538 Ave neighs/atom = 642.569 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 : 1295420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295420 -215.12551 -215.12551 -16.195228 83.601479 -44.437622 -87.749542 -215.12551 0 1295500 -215.12622 -215.12622 -0.67278465 -2.423224 0.50152912 -0.096659045 -215.12622 0 1295600 -215.12622 -215.12622 0.4043446 0.70477376 -0.19881589 0.70707594 -215.12622 0 1295700 -215.12622 -215.12622 0.078350995 0.16090228 0.13358238 -0.059431676 -215.12622 0 1295800 -215.12622 -215.12622 -0.0161781 -0.065813953 -0.19559319 0.21287284 -215.12622 0 1295900 -215.12622 -215.12622 0.025083438 0.049385134 -0.07304105 0.098906232 -215.12622 0 1296000 -215.12622 -215.12622 0.0016223878 -0.00090893568 0.0044620789 0.0013140201 -215.12622 0 1296100 -215.12622 -215.12622 0.0015824297 0.00196477 0.0033032085 -0.00052068945 -215.12622 0 1296200 -215.12622 -215.12622 8.9032915e-06 0.00025703522 -0.00028256724 5.2241889e-05 -215.12622 0 1296300 -215.12622 -215.12622 5.1254655e-09 4.2203916e-08 1.5079304e-09 -2.833545e-08 -215.12622 0 1296400 -215.12622 -215.12622 -1.8142491e-10 -1.102602e-09 7.0295989e-11 4.8803132e-10 -215.12622 0 1296453 -215.12622 -215.12622 -5.0987997e-09 -2.8155634e-09 -7.4461291e-09 -5.0347064e-09 -215.12622 0 Loop time of 42.4153 on 1 procs for 1033 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.125509683 -215.126224886 -215.126224886 Force two-norm initial, final = 0.406074 2.94295e-11 Force max component initial, final = 0.27316 2.31817e-11 Final line search alpha, max atom move = 1 2.31817e-11 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.411 | 39.411 | 39.411 | 0.0 | 92.92 Neigh | 0.73038 | 0.73038 | 0.73038 | 0.0 | 1.72 Comm | 0.75397 | 0.75397 | 0.75397 | 0.0 | 1.78 Output | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.00 Modify | 0.002805 | 0.002805 | 0.002805 | 0.0 | 0.01 Other | | 1.517 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296453 -215.16157 -215.16157 -15.486286 86.238722 -48.980705 -83.716874 -215.16157 0 1296500 -215.16221 -215.16221 1.1397298 -0.23840484 -3.0915971 6.7491914 -215.16221 0 1296600 -215.16225 -215.16225 -0.029259263 -0.033835362 -0.07115732 0.017214893 -215.16225 0 1296700 -215.16225 -215.16225 -0.042445536 -0.034619538 -0.054451829 -0.038265241 -215.16225 0 1296800 -215.16225 -215.16225 -0.019187752 -0.0072032831 -0.030900141 -0.019459832 -215.16225 0 1296900 -215.16225 -215.16225 -6.2448647e-06 -0.00021295892 0.00021831356 -2.4089235e-05 -215.16225 0 1297000 -215.16225 -215.16225 -7.6867811e-09 1.4136811e-08 -3.0767103e-08 -6.4300515e-09 -215.16225 0 1297100 -215.16225 -215.16225 -8.4767839e-10 -1.1860027e-09 -5.2596118e-10 -8.3107134e-10 -215.16225 0 1297133 -215.16225 -215.16225 -3.4250519e-09 -2.7104388e-09 -5.1267773e-09 -2.4379396e-09 -215.16225 0 Loop time of 28.2564 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 = -215.161573642 -215.16224691 -215.16224691 Force two-norm initial, final = 0.407818 2.00083e-11 Force max component initial, final = 0.268427 1.59597e-11 Final line search alpha, max atom move = 1 1.59597e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.93 | 25.93 | 25.93 | 0.0 | 91.77 Neigh | 0.78297 | 0.78297 | 0.78297 | 0.0 | 2.77 Comm | 0.36894 | 0.36894 | 0.36894 | 0.0 | 1.31 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.0018899 | 0.0018899 | 0.0018899 | 0.0 | 0.01 Other | | 1.173 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297133 -215.19201 -215.19201 -12.860571 83.07876 -51.661696 -69.998777 -215.19201 0 1297200 -215.19251 -215.19251 -0.57826256 -1.9588465 -0.83698516 1.061044 -215.19251 0 1297300 -215.19252 -215.19252 -0.016166753 -0.017901933 -0.0097314952 -0.020866832 -215.19252 0 1297400 -215.19252 -215.19252 -0.045181078 0.014552417 -0.13425894 -0.015836708 -215.19252 0 1297500 -215.19252 -215.19252 -7.2685754e-05 -0.010330543 -0.022486436 0.032598922 -215.19252 0 1297600 -215.19252 -215.19252 -6.4124357e-06 4.1520884e-05 4.7939372e-05 -0.00010869756 -215.19252 0 1297700 -215.19252 -215.19252 8.1261199e-08 4.6591484e-07 -2.6484123e-07 4.270999e-08 -215.19252 0 1297800 -215.19252 -215.19252 -1.3566418e-08 -1.2647668e-08 -6.5876193e-10 -2.7392823e-08 -215.19252 0 1297900 -215.19252 -215.19252 -1.595836e-09 1.0176492e-09 -9.672078e-11 -5.7084365e-09 -215.19252 0 1297901 -215.19252 -215.19252 6.5937639e-10 -8.8144349e-10 -2.9343324e-09 5.7939051e-09 -215.19252 0 Loop time of 31.6845 on 1 procs for 768 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.192013862 -215.192516425 -215.192516425 Force two-norm initial, final = 0.37735 2.74043e-11 Force max component initial, final = 0.258565 1.80345e-11 Final line search alpha, max atom move = 1 1.80345e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.577 | 29.577 | 29.577 | 0.0 | 93.35 Neigh | 0.58787 | 0.58787 | 0.58787 | 0.0 | 1.86 Comm | 0.49144 | 0.49144 | 0.49144 | 0.0 | 1.55 Output | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.00 Modify | 0.0020769 | 0.0020769 | 0.0020769 | 0.0 | 0.01 Other | | 1.026 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 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 : 1297901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297901 -215.21261 -215.21261 -8.6570531 74.088441 -52.51697 -47.54263 -215.21261 0 1298000 -215.21287 -215.21287 0.32931659 0.56847808 -0.34181129 0.76128297 -215.21287 0 1298100 -215.21288 -215.21288 0.058583006 0.23727327 0.037138536 -0.098662791 -215.21288 0 1298200 -215.21288 -215.21288 0.022661237 0.057158017 -0.14622664 0.15705234 -215.21288 0 1298300 -215.21288 -215.21288 -0.013144436 -0.015240228 -0.01671133 -0.0074817506 -215.21288 0 1298400 -215.21288 -215.21288 5.2425391e-06 -3.7712315e-05 3.2132458e-06 5.0226686e-05 -215.21288 0 1298500 -215.21288 -215.21288 3.2620546e-06 -2.2114995e-07 3.2656135e-06 6.7417004e-06 -215.21288 0 1298600 -215.21288 -215.21288 -1.3080646e-08 -1.5292383e-08 -3.6729635e-08 1.2780082e-08 -215.21288 0 1298700 -215.21288 -215.21288 1.0287456e-09 3.4232469e-10 -1.3431556e-09 4.0870678e-09 -215.21288 0 1298746 -215.21288 -215.21288 1.9043754e-09 -5.9767006e-09 7.4268137e-09 4.2630131e-09 -215.21288 0 Loop time of 34.6858 on 1 procs for 845 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.212612705 -215.212878198 -215.212878198 Force two-norm initial, final = 0.320631 3.29124e-11 Force max component initial, final = 0.230565 2.3117e-11 Final line search alpha, max atom move = 1 2.3117e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.236 | 32.236 | 32.236 | 0.0 | 92.94 Neigh | 0.5695 | 0.5695 | 0.5695 | 0.0 | 1.64 Comm | 0.57331 | 0.57331 | 0.57331 | 0.0 | 1.65 Output | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.00 Modify | 0.0023549 | 0.0023549 | 0.0023549 | 0.0 | 0.01 Other | | 1.304 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298746 -215.21956 -215.21956 -2.4846593 59.220967 -50.777115 -15.89783 -215.21956 0 1298800 -215.21963 -215.21963 -0.021185322 0.080862239 -0.22083757 0.076419366 -215.21963 0 1298900 -215.21963 -215.21963 -0.12928816 -0.33587678 0.039397003 -0.091384708 -215.21963 0 1299000 -215.21963 -215.21963 -0.064754678 -0.1538766 0.02899113 -0.06937856 -215.21963 0 1299100 -215.21963 -215.21963 0.0011784495 0.0043929629 -0.0033242606 0.0024666463 -215.21963 0 1299200 -215.21963 -215.21963 0.0037130966 -0.028788124 0.014175059 0.025752355 -215.21963 0 1299300 -215.21963 -215.21963 0.00018621756 0.00038020629 0.00048561911 -0.0003071727 -215.21963 0 1299400 -215.21963 -215.21963 5.6031303e-06 2.0901329e-05 2.291238e-05 -2.7004318e-05 -215.21963 0 1299500 -215.21963 -215.21963 1.2587362e-08 2.6211439e-07 -2.9418627e-07 6.983397e-08 -215.21963 0 1299600 -215.21963 -215.21963 1.6437419e-07 9.4002531e-08 8.3789421e-08 3.1533062e-07 -215.21963 0 1299683 -215.21963 -215.21963 7.334966e-09 1.9969612e-08 8.0939528e-09 -6.0586669e-09 -215.21963 0 Loop time of 37.9224 on 1 procs for 937 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.219558092 -215.219633735 -215.219633735 Force two-norm initial, final = 0.248069 7.45792e-11 Force max component initial, final = 0.184287 6.21248e-11 Final line search alpha, max atom move = 1 6.21248e-11 Iterations, force evaluations = 937 1873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.757 | 35.757 | 35.757 | 0.0 | 94.29 Neigh | 0.1907 | 0.1907 | 0.1907 | 0.0 | 0.50 Comm | 0.5165 | 0.5165 | 0.5165 | 0.0 | 1.36 Output | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.00 Modify | 0.018823 | 0.018823 | 0.018823 | 0.0 | 0.05 Other | | 1.439 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299683 -215.21011 -215.21011 4.1731319 38.44209 -47.381136 21.458442 -215.21011 0 1299700 -215.21018 -215.21018 -0.19645945 -0.4986756 -0.4264624 0.33575966 -215.21018 0 1299800 -215.21019 -215.21019 0.077519186 -0.14168205 0.57416711 -0.1999275 -215.21019 0 1299900 -215.21019 -215.21019 -0.037403219 -0.26177066 0.29901389 -0.14945289 -215.21019 0 1300000 -215.21019 -215.21019 -0.00052250068 -0.0065945774 0.0072058112 -0.0021787358 -215.21019 0 1300100 -215.21019 -215.21019 -0.00020098351 0.00023894936 0.00048655107 -0.0013284509 -215.21019 0 1300200 -215.21019 -215.21019 -2.6405808e-05 -4.5171027e-06 -5.5246999e-05 -1.9453323e-05 -215.21019 0 1300300 -215.21019 -215.21019 -3.3277554e-06 -1.6809199e-05 -1.7670002e-05 2.4495936e-05 -215.21019 0 1300400 -215.21019 -215.21019 -5.8868043e-08 -8.8074921e-08 -2.6632618e-08 -6.1896589e-08 -215.21019 0 1300463 -215.21019 -215.21019 7.497903e-09 2.0350186e-08 -6.5432659e-09 8.6867894e-09 -215.21019 0 Loop time of 31.704 on 1 procs for 780 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.210110541 -215.210186283 -215.210186283 Force two-norm initial, final = 0.201938 1.17911e-10 Force max component initial, final = 0.147441 6.33168e-11 Final line search alpha, max atom move = 1 6.33168e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.574 | 29.574 | 29.574 | 0.0 | 93.28 Neigh | 0.27606 | 0.27606 | 0.27606 | 0.0 | 0.87 Comm | 0.47648 | 0.47648 | 0.47648 | 0.0 | 1.50 Output | 0.016797 | 0.016797 | 0.016797 | 0.0 | 0.05 Modify | 0.0021067 | 0.0021067 | 0.0021067 | 0.0 | 0.01 Other | | 1.359 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 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 : 1300463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300463 -215.18326 -215.18326 11.518365 14.683604 -42.106242 61.977734 -215.18326 0 1300500 -215.18358 -215.18358 -0.87101483 -0.78875342 -0.86609041 -0.95820067 -215.18358 0 1300600 -215.18361 -215.18361 1.4880415 1.3613297 -2.8345542 5.9373489 -215.18361 0 1300700 -215.18361 -215.18361 -0.037548403 -0.0061060264 0.019892132 -0.12643131 -215.18361 0 1300800 -215.18361 -215.18361 0.055183829 -0.033642451 -0.026345839 0.22553978 -215.18361 0 1300900 -215.18361 -215.18361 2.7204419e-05 -0.0027875124 0.0059830892 -0.0031139635 -215.18361 0 1301000 -215.18361 -215.18361 -3.202094e-07 -3.039006e-05 -1.8117414e-05 4.7546846e-05 -215.18361 0 1301100 -215.18361 -215.18361 -5.4543563e-08 9.1961292e-07 5.5057163e-07 -1.6338152e-06 -215.18361 0 1301158 -215.18361 -215.18361 4.7338312e-08 4.3157809e-08 5.3372452e-08 4.5484673e-08 -215.18361 0 Loop time of 28.6279 on 1 procs for 695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.183256686 -215.183611735 -215.183611735 Force two-norm initial, final = 0.241417 3.11158e-10 Force max component initial, final = 0.192868 1.66127e-10 Final line search alpha, max atom move = 1 1.66127e-10 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.575 | 26.575 | 26.575 | 0.0 | 92.83 Neigh | 0.60007 | 0.60007 | 0.60007 | 0.0 | 2.10 Comm | 0.32347 | 0.32347 | 0.32347 | 0.0 | 1.13 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.042594 | 0.042594 | 0.042594 | 0.0 | 0.15 Other | | 1.087 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 1301158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301158 -215.13999 -215.13999 18.82716 -10.150387 -35.641231 102.2731 -215.13999 0 1301200 -215.14082 -215.14082 -1.6034871 -11.130141 -4.1428739 10.462553 -215.14082 0 1301300 -215.14088 -215.14088 -0.0026863106 -0.048479398 -0.074405838 0.1148263 -215.14088 0 1301400 -215.14089 -215.14089 0.63158618 0.86831054 0.92957033 0.096877662 -215.14089 0 1301500 -215.14089 -215.14089 0.051294286 0.13513824 -0.041204128 0.059948751 -215.14089 0 1301600 -215.14089 -215.14089 -0.0039169174 0.0013833772 -0.0069306634 -0.0062034661 -215.14089 0 1301700 -215.14089 -215.14089 -0.00019258056 -3.8909517e-05 -2.9937176e-05 -0.00050889499 -215.14089 0 1301800 -215.14089 -215.14089 -1.460725e-06 -1.0014449e-06 -2.1492843e-06 -1.2314456e-06 -215.14089 0 1301900 -215.14089 -215.14089 -4.5174433e-08 -3.7827029e-07 -3.9362834e-07 6.3637533e-07 -215.14089 0 1302000 -215.14089 -215.14089 3.4340758e-10 6.7791398e-10 -3.0200041e-10 6.5430918e-10 -215.14089 0 1302100 -215.14089 -215.14089 3.9993467e-10 1.1177816e-09 4.1014831e-10 -3.2812587e-10 -215.14089 0 1302159 -215.14089 -215.14089 4.5407877e-10 1.5356459e-09 1.4069056e-09 -1.5803152e-09 -215.14089 0 Loop time of 41.1969 on 1 procs for 1001 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.1399928 -215.140885698 -215.140885698 Force two-norm initial, final = 0.345477 9.03522e-12 Force max component initial, final = 0.318285 4.9173e-12 Final line search alpha, max atom move = 1 4.9173e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.175 | 38.175 | 38.175 | 0.0 | 92.67 Neigh | 0.73536 | 0.73536 | 0.73536 | 0.0 | 1.78 Comm | 0.59587 | 0.59587 | 0.59587 | 0.0 | 1.45 Output | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.00 Modify | 0.0026402 | 0.0026402 | 0.0026402 | 0.0 | 0.01 Other | | 1.687 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302159 -215.08311 -215.08311 24.815094 -32.904802 -28.527948 135.87803 -215.08311 0 1302200 -215.08456 -215.08456 1.3891768 1.7531441 1.1419459 1.2724405 -215.08456 0 1302300 -215.08464 -215.08464 0.33066377 -0.22797597 1.8774898 -0.65752252 -215.08464 0 1302400 -215.08465 -215.08465 0.22339457 0.059937091 0.35405268 0.25619394 -215.08465 0 1302500 -215.08465 -215.08465 0.013476721 0.0041738824 -0.1032692 0.13952548 -215.08465 0 1302600 -215.08465 -215.08465 0.0047892821 0.039490711 -0.02689947 0.0017766056 -215.08465 0 1302678 -215.08465 -215.08465 0.000677466 0.00029140888 -0.00035548704 0.0020964762 -215.08465 0 Loop time of 21.9358 on 1 procs for 519 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.083107633 -215.084646736 -215.084646736 Force two-norm initial, final = 0.453414 1.15469e-05 Force max component initial, final = 0.422918 6.52388e-06 Final line search alpha, max atom move = 1 6.52388e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.73 | 19.73 | 19.73 | 0.0 | 89.95 Neigh | 0.93512 | 0.93512 | 0.93512 | 0.0 | 4.26 Comm | 0.33739 | 0.33739 | 0.33739 | 0.0 | 1.54 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.0014439 | 0.0014439 | 0.0014439 | 0.0 | 0.01 Other | | 0.9311 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 79 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 : 1302678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302678 -215.01658 -215.01658 29.845733 -51.806162 -21.763265 163.10663 -215.01658 0 1302700 -215.01843 -215.01843 -4.8599529 -9.0016733 -6.0836727 0.50548715 -215.01843 0 1302800 -215.0187 -215.0187 -0.14902356 -0.43696394 0.023418379 -0.033525125 -215.0187 0 1302900 -215.01871 -215.01871 -0.29222323 -0.4776478 -0.56891531 0.1698934 -215.01871 0 1303000 -215.01871 -215.01871 -0.46905753 -0.28927241 -0.3550207 -0.76287948 -215.01871 0 1303100 -215.01871 -215.01871 -0.0058865024 -0.22598957 -0.091080302 0.29941036 -215.01871 0 1303200 -215.01871 -215.01871 -0.0074839348 -0.0048514249 0.041346028 -0.058946407 -215.01871 0 1303300 -215.01871 -215.01871 -0.0054283347 -0.0030706185 0.0027525317 -0.015966917 -215.01871 0 1303400 -215.01871 -215.01871 0.00048537875 -0.00045579094 -0.00062979958 0.0025417268 -215.01871 0 1303500 -215.01871 -215.01871 -2.6345042e-05 -1.6848114e-05 -1.7759125e-05 -4.4427886e-05 -215.01871 0 1303600 -215.01871 -215.01871 -1.135405e-08 3.4023877e-07 6.5407823e-07 -1.0283792e-06 -215.01871 0 1303621 -215.01871 -215.01871 8.6928619e-09 9.668777e-09 1.587243e-08 5.3737895e-10 -215.01871 0 Loop time of 38.8519 on 1 procs for 943 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.016575234 -215.018707267 -215.018707267 Force two-norm initial, final = 0.547804 2.48963e-10 Force max component initial, final = 0.507748 4.94204e-11 Final line search alpha, max atom move = 1 4.94204e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.94 | 35.94 | 35.94 | 0.0 | 92.50 Neigh | 0.92093 | 0.92093 | 0.92093 | 0.0 | 2.37 Comm | 0.66448 | 0.66448 | 0.66448 | 0.0 | 1.71 Output | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.00 Modify | 0.0025179 | 0.0025179 | 0.0025179 | 0.0 | 0.01 Other | | 1.324 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303621 -214.94485 -214.94485 31.736837 -66.61471 -16.009742 177.83496 -214.94485 0 1303700 -214.94723 -214.94723 0.6733475 -0.73037509 1.1915366 1.5588809 -214.94723 0 1303800 -214.94732 -214.94732 0.25083012 0.94283686 0.92651508 -1.1168616 -214.94732 0 1303900 -214.94733 -214.94733 0.019026131 0.015974319 -0.039129836 0.08023391 -214.94733 0 1304000 -214.94733 -214.94733 0.0060183569 0.0047126852 0.020342011 -0.0069996259 -214.94733 0 1304100 -214.94733 -214.94733 0.004527014 -0.0027007206 -0.0055210764 0.021802839 -214.94733 0 1304200 -214.94733 -214.94733 0.00048054827 -0.0012682331 -0.010441461 0.013151339 -214.94733 0 1304300 -214.94733 -214.94733 -0.00071013843 -0.00062930659 0.00090947417 -0.0024105829 -214.94733 0 1304400 -214.94733 -214.94733 3.1922432e-06 1.3136238e-05 6.9675338e-06 -1.0527042e-05 -214.94733 0 1304500 -214.94733 -214.94733 1.7190105e-06 4.036676e-06 4.3674412e-06 -3.2470857e-06 -214.94733 0 1304530 -214.94733 -214.94733 2.2219508e-06 1.3319421e-06 1.3005281e-06 4.0333823e-06 -214.94733 0 Loop time of 38.4169 on 1 procs for 909 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.944846355 -214.947330858 -214.947330858 Force two-norm initial, final = 0.604952 1.39132e-08 Force max component initial, final = 0.553708 1.25554e-08 Final line search alpha, max atom move = 1 1.25554e-08 Iterations, force evaluations = 909 1817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.617 | 34.617 | 34.617 | 0.0 | 90.11 Neigh | 1.6391 | 1.6391 | 1.6391 | 0.0 | 4.27 Comm | 0.75544 | 0.75544 | 0.75544 | 0.0 | 1.97 Output | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.00 Modify | 0.0024676 | 0.0024676 | 0.0024676 | 0.0 | 0.01 Other | | 1.402 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 138 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304530 -214.87211 -214.87211 33.408202 -74.264473 -10.569203 185.05828 -214.87211 0 1304600 -214.87463 -214.87463 1.1880073 -2.0754055 2.6554811 2.9839465 -214.87463 0 1304700 -214.87469 -214.87469 0.77068034 1.9077012 -0.26236514 0.66670502 -214.87469 0 1304800 -214.87469 -214.87469 -0.32707823 -0.38551726 -0.55397644 -0.041740983 -214.87469 0 1304900 -214.87469 -214.87469 -0.1510115 0.0055075907 -0.0074462204 -0.45109587 -214.87469 0 1305000 -214.87469 -214.87469 -0.067467168 0.017559101 -0.27442134 0.05446074 -214.87469 0 1305100 -214.87469 -214.87469 -0.0015024196 -0.0024243473 -0.0013237871 -0.00075912447 -214.87469 0 1305198 -214.87469 -214.87469 0.00022352888 0.00069506657 -0.00088149678 0.00085701685 -214.87469 0 Loop time of 28.342 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.87211232 -214.874694315 -214.874694315 Force two-norm initial, final = 0.633456 4.67711e-06 Force max component initial, final = 0.576326 2.7457e-06 Final line search alpha, max atom move = 1 2.7457e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.292 | 25.292 | 25.292 | 0.0 | 89.24 Neigh | 1.4172 | 1.4172 | 1.4172 | 0.0 | 5.00 Comm | 0.50988 | 0.50988 | 0.50988 | 0.0 | 1.80 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.0018263 | 0.0018263 | 0.0018263 | 0.0 | 0.01 Other | | 1.12 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75038 ave 75038 max 75038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75038 Ave neighs/atom = 646.879 Neighbor list builds = 122 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305198 -214.90017 -214.90017 -11.062142 1.9977172 27.630457 -62.8146 -214.90017 0 1305200 -214.9002 -214.9002 -8.1756348 -9.5800969 -11.64129 -3.3055176 -214.9002 0 1305300 -214.90047 -214.90047 0.032105895 -2.0011269 0.76280731 1.3346373 -214.90047 0 1305400 -214.90048 -214.90048 -0.15628423 0.37915508 -1.329458 0.48145024 -214.90048 0 1305500 -214.90049 -214.90049 0.0017432707 0.23554586 0.14804094 -0.37835698 -214.90049 0 1305600 -214.90049 -214.90049 -0.064386662 -0.098723799 -0.02702757 -0.067408616 -214.90049 0 1305700 -214.90049 -214.90049 0.0024015276 0.035924481 -0.043769721 0.015049824 -214.90049 0 1305800 -214.90049 -214.90049 0.00023497433 -0.00021818654 0.00083271888 9.0390653e-05 -214.90049 0 1305900 -214.90049 -214.90049 -7.2524727e-05 -7.468939e-05 -0.00017678259 3.3897797e-05 -214.90049 0 1306000 -214.90049 -214.90049 2.3094246e-07 1.99905e-06 1.1363039e-06 -2.4425265e-06 -214.90049 0 1306023 -214.90049 -214.90049 9.6086231e-09 1.8979367e-08 1.0836272e-08 -9.8976978e-10 -214.90049 0 Loop time of 33.7156 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -214.900173944 -214.9004861 -214.9004861 Force two-norm initial, final = 0.217739 4.12311e-10 Force max component initial, final = 0.195669 1.1295e-10 Final line search alpha, max atom move = 0.5 5.64748e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.171 | 31.171 | 31.171 | 0.0 | 92.45 Neigh | 0.6291 | 0.6291 | 0.6291 | 0.0 | 1.87 Comm | 0.50911 | 0.50911 | 0.50911 | 0.0 | 1.51 Output | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.00 Modify | 0.02255 | 0.02255 | 0.02255 | 0.0 | 0.07 Other | | 1.383 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74982 ave 74982 max 74982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74982 Ave neighs/atom = 646.397 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306023 -214.83068 -214.83068 30.760769 -77.528993 -2.3319081 172.14321 -214.83068 0 1306100 -214.83285 -214.83285 2.3907704 1.6407443 1.693884 3.8376828 -214.83285 0 1306200 -214.8329 -214.8329 0.1951937 0.12707744 -0.37073138 0.82923503 -214.8329 0 1306300 -214.8329 -214.8329 0.23380125 0.31340162 0.50513118 -0.11712903 -214.8329 0 1306400 -214.8329 -214.8329 0.0063671476 0.079956983 -0.033956972 -0.026898569 -214.8329 0 1306500 -214.8329 -214.8329 0.0098072546 -0.0038779502 0.0040955404 0.029204174 -214.8329 0 1306600 -214.8329 -214.8329 0.00073731853 0.018577698 -0.022178594 0.0058128514 -214.8329 0 1306700 -214.8329 -214.8329 0.00035833954 0.0022463313 0.0007433062 -0.0019146189 -214.8329 0 1306800 -214.8329 -214.8329 -0.00011613455 0.00029886119 0.00029169342 -0.00093895825 -214.8329 0 1306900 -214.8329 -214.8329 -0.00080711577 -0.0010217588 -0.00103088 -0.00036870851 -214.8329 0 1307000 -214.8329 -214.8329 5.6430284e-05 -5.4621932e-05 -3.1763175e-05 0.00025567596 -214.8329 0 1307100 -214.8329 -214.8329 -6.8556227e-07 1.4521746e-06 -2.8309266e-06 -6.7793484e-07 -214.8329 0 1307200 -214.8329 -214.8329 1.7891801e-08 1.7566954e-08 2.3375829e-08 1.2732621e-08 -214.8329 0 1307282 -214.8329 -214.8329 2.0451547e-09 1.6701906e-09 1.8277734e-09 2.6375001e-09 -214.8329 0 Loop time of 51.7799 on 1 procs for 1259 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.830675684 -214.832903783 -214.832903783 Force two-norm initial, final = 0.59872 1.15094e-11 Force max component initial, final = 0.536186 8.21358e-12 Final line search alpha, max atom move = 1 8.21358e-12 Iterations, force evaluations = 1259 2517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.534 | 47.534 | 47.534 | 0.0 | 91.80 Neigh | 1.1757 | 1.1757 | 1.1757 | 0.0 | 2.27 Comm | 0.73891 | 0.73891 | 0.73891 | 0.0 | 1.43 Output | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.00 Modify | 0.0033741 | 0.0033741 | 0.0033741 | 0.0 | 0.01 Other | | 2.327 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 104 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307282 -214.76824 -214.76824 28.728139 -75.457098 -0.015012689 161.65653 -214.76824 0 1307300 -214.76983 -214.76983 -41.875024 -44.524479 -22.924661 -58.175931 -214.76983 0 1307400 -214.77015 -214.77015 -0.15149105 -0.20580498 -0.21645045 -0.032217728 -214.77015 0 1307500 -214.77015 -214.77015 0.0025055756 0.079494206 -0.00030370959 -0.07167377 -214.77015 0 1307600 -214.77015 -214.77015 -0.014530664 -0.0044710374 -0.084167606 0.045046652 -214.77015 0 1307700 -214.77015 -214.77015 0.0031465871 -0.016739479 -0.054543883 0.080723124 -214.77015 0 1307800 -214.77015 -214.77015 3.2971563e-05 5.6345529e-05 -0.0002283576 0.00027092676 -214.77015 0 1307822 -214.77015 -214.77015 0.001092315 0.0014776637 0.0010665591 0.00073272213 -214.77015 0 Loop time of 22.6076 on 1 procs for 540 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.768236234 -214.770154292 -214.770154292 Force two-norm initial, final = 0.565518 7.69767e-06 Force max component initial, final = 0.503634 4.60579e-06 Final line search alpha, max atom move = 1 4.60579e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.528 | 20.528 | 20.528 | 0.0 | 90.80 Neigh | 0.86384 | 0.86384 | 0.86384 | 0.0 | 3.82 Comm | 0.28546 | 0.28546 | 0.28546 | 0.0 | 1.26 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.038153 | 0.038153 | 0.038153 | 0.0 | 0.17 Other | | 0.892 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307822 -214.71333 -214.71333 25.530916 -68.501434 1.3012308 143.79295 -214.71333 0 1307900 -214.71481 -214.71481 0.13432217 0.38615506 -2.2556112 2.2724227 -214.71481 0 1308000 -214.71482 -214.71482 0.008432425 -0.08162913 0.13504719 -0.028120788 -214.71482 0 1308100 -214.71482 -214.71482 0.00081083756 0.0044681725 0.0012593693 -0.0032950291 -214.71482 0 1308200 -214.71482 -214.71482 7.0196159e-05 -0.00012697182 -0.00024796709 0.00058552738 -214.71482 0 1308300 -214.71482 -214.71482 0.00010998786 3.2786902e-05 8.2305729e-05 0.00021487096 -214.71482 0 1308400 -214.71482 -214.71482 7.763319e-07 -5.4386783e-07 2.9677515e-06 -9.4887991e-08 -214.71482 0 1308457 -214.71482 -214.71482 1.316149e-08 2.8086904e-08 -1.0351201e-09 1.2432685e-08 -214.71482 0 Loop time of 26.2233 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.713331783 -214.714819866 -214.714819866 Force two-norm initial, final = 0.504816 9.97321e-11 Force max component initial, final = 0.448076 8.75589e-11 Final line search alpha, max atom move = 1 8.75589e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.984 | 23.984 | 23.984 | 0.0 | 91.46 Neigh | 0.67622 | 0.67622 | 0.67622 | 0.0 | 2.58 Comm | 0.54167 | 0.54167 | 0.54167 | 0.0 | 2.07 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.00 Modify | 0.0017209 | 0.0017209 | 0.0017209 | 0.0 | 0.01 Other | | 1.02 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 Neighbor list builds = 57 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 : 1308457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308457 -214.66783 -214.66783 21.192344 -58.079266 1.7381063 119.91819 -214.66783 0 1308500 -214.6688 -214.6688 -0.2344321 -0.078319741 -0.016846333 -0.60813021 -214.6688 0 1308600 -214.66885 -214.66885 1.143344 1.4809938 0.30092124 1.6481169 -214.66885 0 1308700 -214.66885 -214.66885 -0.097727474 -0.085038964 -0.063435541 -0.14470792 -214.66885 0 1308800 -214.66885 -214.66885 -0.023654826 -0.012318831 -0.019153223 -0.039492425 -214.66885 0 1308900 -214.66885 -214.66885 -0.0021509052 -0.014729072 -0.0078758394 0.016152196 -214.66885 0 1308989 -214.66885 -214.66885 1.222335e-06 0.00011077404 0.00010594506 -0.0002130521 -214.66885 0 Loop time of 22.0551 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 = -214.667826323 -214.668851212 -214.668851212 Force two-norm initial, final = 0.422299 8.21167e-07 Force max component initial, final = 0.373751 6.63949e-07 Final line search alpha, max atom move = 1 6.63949e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.178 | 20.178 | 20.178 | 0.0 | 91.49 Neigh | 0.68572 | 0.68572 | 0.68572 | 0.0 | 3.11 Comm | 0.356 | 0.356 | 0.356 | 0.0 | 1.61 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.001518 | 0.001518 | 0.001518 | 0.0 | 0.01 Other | | 0.8332 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 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 : 1308989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308989 -214.63307 -214.63307 15.927864 -45.520291 1.6023498 91.701532 -214.63307 0 1309000 -214.63353 -214.63353 -1.1692696 -2.5583798 -1.2874043 0.33797521 -214.63353 0 1309100 -214.63366 -214.63366 1.8407834 0.16888405 0.53145059 4.8220156 -214.63366 0 1309200 -214.63367 -214.63367 -0.20452875 0.79840648 -1.4909409 0.078948176 -214.63367 0 1309300 -214.63367 -214.63367 -0.015151306 -0.12474804 -0.098261736 0.17755585 -214.63367 0 1309400 -214.63367 -214.63367 -0.11108628 -0.1489884 -0.022956905 -0.16131354 -214.63367 0 1309500 -214.63367 -214.63367 0.010090535 0.0072744957 -0.0023154237 0.025312532 -214.63367 0 1309600 -214.63367 -214.63367 0.0016103505 0.0036527901 0.0019594511 -0.00078118976 -214.63367 0 1309700 -214.63367 -214.63367 -7.5457572e-06 -7.561484e-06 -7.5951492e-06 -7.4806384e-06 -214.63367 0 1309799 -214.63367 -214.63367 5.2484128e-08 -7.6635252e-07 9.612803e-07 -3.7475403e-08 -214.63367 0 Loop time of 33.73 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.633066842 -214.633666443 -214.633666443 Force two-norm initial, final = 0.32449 3.8453e-09 Force max component initial, final = 0.285855 2.99674e-09 Final line search alpha, max atom move = 1 2.99674e-09 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.624 | 30.624 | 30.624 | 0.0 | 90.79 Neigh | 1.1798 | 1.1798 | 1.1798 | 0.0 | 3.50 Comm | 0.54706 | 0.54706 | 0.54706 | 0.0 | 1.62 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.00 Modify | 0.0021667 | 0.0021667 | 0.0021667 | 0.0 | 0.01 Other | | 1.377 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309799 -214.60996 -214.60996 10.688088 -30.555828 1.3340137 61.286077 -214.60996 0 1309800 -214.60998 -214.60998 -7.0203439 -10.556162 -1.9820783 -8.5227909 -214.60998 0 1309900 -214.61022 -214.61022 -0.40703071 0.11032152 -0.47631335 -0.85510029 -214.61022 0 1310000 -214.61023 -214.61023 -0.023624101 -0.28342775 0.36872661 -0.15617116 -214.61023 0 1310100 -214.61023 -214.61023 -0.14123801 -0.12366002 -0.25179837 -0.048255648 -214.61023 0 1310200 -214.61023 -214.61023 0.0072780172 0.011669165 -0.0104684 0.020633287 -214.61023 0 1310300 -214.61023 -214.61023 0.00036243911 -9.3077482e-05 0.0018756577 -0.00069526291 -214.61023 0 1310400 -214.61023 -214.61023 6.3356424e-05 5.8238422e-05 6.1890528e-05 6.994032e-05 -214.61023 0 1310500 -214.61023 -214.61023 1.6189576e-05 3.5606326e-05 -3.6370662e-05 4.9333063e-05 -214.61023 0 1310600 -214.61023 -214.61023 2.4685594e-07 1.6912219e-06 -1.1713549e-06 2.2070083e-07 -214.61023 0 1310700 -214.61023 -214.61023 -2.0271779e-08 3.655657e-08 -8.5026501e-08 -1.2345406e-08 -214.61023 0 1310799 -214.61023 -214.61023 -3.3264865e-10 -2.9672311e-10 -3.9949588e-10 -3.0172697e-10 -214.61023 0 Loop time of 40.6037 on 1 procs for 1000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.609957142 -214.610225616 -214.610225616 Force two-norm initial, final = 0.217078 3.05909e-12 Force max component initial, final = 0.191067 1.24553e-12 Final line search alpha, max atom move = 1 1.24553e-12 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.858 | 37.858 | 37.858 | 0.0 | 93.24 Neigh | 0.38639 | 0.38639 | 0.38639 | 0.0 | 0.95 Comm | 0.65357 | 0.65357 | 0.65357 | 0.0 | 1.61 Output | 0.020899 | 0.020899 | 0.020899 | 0.0 | 0.05 Modify | 0.022983 | 0.022983 | 0.022983 | 0.0 | 0.06 Other | | 1.662 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 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 : 1310799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310799 -214.59907 -214.59907 5.0784942 -14.475174 0.95149459 28.759161 -214.59907 0 1310800 -214.59907 -214.59907 -3.3161709 -5.0117222 -0.90740964 -4.0293808 -214.59907 0 1310900 -214.59913 -214.59913 0.2047583 0.21823313 0.57878063 -0.18273886 -214.59913 0 1311000 -214.59913 -214.59913 0.17662381 -0.062265475 0.25036947 0.34176744 -214.59913 0 1311100 -214.59913 -214.59913 -0.061633021 -0.22218982 -0.13775862 0.17504937 -214.59913 0 1311200 -214.59913 -214.59913 -0.011597075 -0.0028020262 -0.022080067 -0.0099091322 -214.59913 0 1311300 -214.59913 -214.59913 -0.004235257 -0.0043135963 -0.0011885046 -0.0072036702 -214.59913 0 1311400 -214.59913 -214.59913 0.00011469806 5.1157024e-05 0.00024618392 4.6753242e-05 -214.59913 0 1311500 -214.59913 -214.59913 1.3730622e-05 1.6431241e-05 -5.7189739e-05 8.1950362e-05 -214.59913 0 1311530 -214.59913 -214.59913 2.7067561e-05 6.1088089e-05 -7.2256087e-06 2.7340204e-05 -214.59913 0 Loop time of 29.6094 on 1 procs for 731 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.599066944 -214.599131493 -214.599131493 Force two-norm initial, final = 0.102231 2.10981e-07 Force max component initial, final = 0.0896678 1.90482e-07 Final line search alpha, max atom move = 1 1.90482e-07 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.821 | 27.821 | 27.821 | 0.0 | 93.96 Neigh | 0.19057 | 0.19057 | 0.19057 | 0.0 | 0.64 Comm | 0.37219 | 0.37219 | 0.37219 | 0.0 | 1.26 Output | 0.02084 | 0.02084 | 0.02084 | 0.0 | 0.07 Modify | 0.0019867 | 0.0019867 | 0.0019867 | 0.0 | 0.01 Other | | 1.202 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 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 : 1311530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311530 -214.60065 -214.60065 -0.58054658 1.9924633 0.061085706 -3.7951887 -214.60065 0 1311600 -214.60066 -214.60066 -0.49545212 -0.66135151 -0.3744409 -0.45056395 -214.60066 0 1311700 -214.60066 -214.60066 -0.010754682 -0.053610524 0.012645546 0.0087009328 -214.60066 0 1311800 -214.60066 -214.60066 0.0029639835 -0.11368541 0.070677794 0.051899568 -214.60066 0 1311900 -214.60066 -214.60066 0.045404378 0.048543301 0.09402729 -0.0063574574 -214.60066 0 1312000 -214.60066 -214.60066 8.4536286e-06 -0.000262101 0.00024010995 4.735193e-05 -214.60066 0 1312033 -214.60066 -214.60066 2.496299e-05 -0.00011130637 0.00016487214 2.1323201e-05 -214.60066 0 Loop time of 20.262 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.600651911 -214.600658645 -214.600658645 Force two-norm initial, final = 0.0147722 1.18963e-06 Force max component initial, final = 0.0118335 5.14073e-07 Final line search alpha, max atom move = 1 5.14073e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.254 | 19.254 | 19.254 | 0.0 | 95.03 Neigh | 0.024426 | 0.024426 | 0.024426 | 0.0 | 0.12 Comm | 0.29225 | 0.29225 | 0.29225 | 0.0 | 1.44 Output | 0.020778 | 0.020778 | 0.020778 | 0.0 | 0.10 Modify | 0.0013437 | 0.0013437 | 0.0013437 | 0.0 | 0.01 Other | | 0.6692 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 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 : 1312033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312033 -214.61468 -214.61468 -6.1806561 18.022593 -0.6452692 -35.919292 -214.61468 0 1312100 -214.61478 -214.61478 1.6855642 1.6614202 3.312318 0.082954317 -214.61478 0 1312200 -214.61478 -214.61478 -0.15237989 -0.19160145 -0.31764793 0.052109704 -214.61478 0 1312300 -214.61478 -214.61478 -0.031456691 -0.025393963 0.10592115 -0.17489726 -214.61478 0 1312400 -214.61478 -214.61478 0.00052007948 0.0019635712 0.0093021757 -0.0097055085 -214.61478 0 1312500 -214.61478 -214.61478 0.018311585 0.05509179 -0.020139144 0.019982109 -214.61478 0 1312600 -214.61478 -214.61478 0.0079314374 0.015603694 0.01072681 -0.0025361916 -214.61478 0 1312700 -214.61478 -214.61478 0.00031097265 0.00033103869 -0.00036161966 0.00096349891 -214.61478 0 1312800 -214.61478 -214.61478 0.0010497179 -0.001492063 0.0057591597 -0.001117943 -214.61478 0 1312900 -214.61478 -214.61478 1.5927281e-06 1.9313433e-06 1.9355224e-06 9.1131859e-07 -214.61478 0 1312969 -214.61478 -214.61478 -1.7090456e-08 -8.5496453e-09 -1.7702122e-08 -2.5019601e-08 -214.61478 0 Loop time of 37.7561 on 1 procs for 936 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.614684109 -214.61478328 -214.61478328 Force two-norm initial, final = 0.127511 2.39914e-10 Force max component initial, final = 0.111996 7.80137e-11 Final line search alpha, max atom move = 1 7.80137e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.525 | 35.525 | 35.525 | 0.0 | 94.09 Neigh | 0.19532 | 0.19532 | 0.19532 | 0.0 | 0.52 Comm | 0.5446 | 0.5446 | 0.5446 | 0.0 | 1.44 Output | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.00 Modify | 0.0024991 | 0.0024991 | 0.0024991 | 0.0 | 0.01 Other | | 1.488 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 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 : 1312969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312969 -214.64081 -214.64081 -11.653041 33.324972 -1.2612798 -67.022817 -214.64081 0 1313000 -214.64111 -214.64111 -0.86826605 0.65350843 -2.1571781 -1.1011285 -214.64111 0 1313100 -214.64114 -214.64114 0.40346593 -1.297925 1.2265509 1.281772 -214.64114 0 1313200 -214.64114 -214.64114 -0.028691657 0.13218131 -0.070353825 -0.14790246 -214.64114 0 1313300 -214.64114 -214.64114 0.0085231761 -0.017239337 0.06347401 -0.020665144 -214.64114 0 1313400 -214.64114 -214.64114 -3.0135698e-06 -7.0041091e-05 5.7341943e-05 3.6584389e-06 -214.64114 0 1313407 -214.64114 -214.64114 0.00029772938 -0.0003536231 2.3086096e-05 0.0012237251 -214.64114 0 Loop time of 18.1647 on 1 procs for 438 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.640805225 -214.641136853 -214.641136853 Force two-norm initial, final = 0.237289 4.06074e-06 Force max component initial, final = 0.208967 3.81562e-06 Final line search alpha, max atom move = 1 3.81562e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.73 | 16.73 | 16.73 | 0.0 | 92.10 Neigh | 0.41452 | 0.41452 | 0.41452 | 0.0 | 2.28 Comm | 0.3845 | 0.3845 | 0.3845 | 0.0 | 2.12 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.0012116 | 0.0012116 | 0.0012116 | 0.0 | 0.01 Other | | 0.6344 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74766 ave 74766 max 74766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74766 Ave neighs/atom = 644.534 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 : 1313407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313407 -214.67837 -214.67837 -17.065367 46.898243 -1.7861482 -96.308196 -214.67837 0 1313500 -214.67904 -214.67904 1.9918119 2.0768553 1.7582538 2.1403267 -214.67904 0 1313600 -214.67905 -214.67905 -0.5031283 -0.62924091 -1.0872697 0.2071257 -214.67905 0 1313700 -214.67905 -214.67905 -0.24067005 -0.47331104 -0.54073786 0.29203876 -214.67905 0 1313800 -214.67905 -214.67905 0.25368304 0.41884412 -0.045903454 0.38810844 -214.67905 0 1313900 -214.67905 -214.67905 -0.13550348 -0.27467812 -0.14066211 0.0088297832 -214.67905 0 1314000 -214.67905 -214.67905 -0.0051901107 -0.0099416355 0.00051248667 -0.0061411833 -214.67905 0 1314100 -214.67905 -214.67905 0.013355529 0.017162348 0.006489378 0.016414862 -214.67905 0 1314200 -214.67905 -214.67905 0.00096987748 0.00080044898 0.0011633491 0.00094583439 -214.67905 0 1314268 -214.67905 -214.67905 9.1369934e-07 -8.3405266e-06 1.23211e-05 -1.2394756e-06 -214.67905 0 Loop time of 35.8073 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.678367015 -214.679048128 -214.679048128 Force two-norm initial, final = 0.339492 7.29147e-08 Force max component initial, final = 0.300245 3.84087e-08 Final line search alpha, max atom move = 1 3.84087e-08 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.615 | 32.615 | 32.615 | 0.0 | 91.08 Neigh | 1.111 | 1.111 | 1.111 | 0.0 | 3.10 Comm | 0.38374 | 0.38374 | 0.38374 | 0.0 | 1.07 Output | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.00 Modify | 0.0023754 | 0.0023754 | 0.0023754 | 0.0 | 0.01 Other | | 1.695 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314268 -214.72635 -214.72635 -21.301914 58.389236 -1.3321613 -120.96282 -214.72635 0 1314300 -214.72736 -214.72736 2.1741466 14.23709 -9.3916771 1.677027 -214.72736 0 1314400 -214.72745 -214.72745 -0.24048104 -1.688166 1.7160164 -0.74929354 -214.72745 0 1314500 -214.72745 -214.72745 -0.16341044 -0.061544366 -0.29494197 -0.13374499 -214.72745 0 1314600 -214.72745 -214.72745 -0.076084841 0.18746784 -0.10177579 -0.31394658 -214.72745 0 1314700 -214.72745 -214.72745 -0.0011129071 0.00049889881 -0.0014265102 -0.0024111099 -214.72745 0 1314720 -214.72745 -214.72745 0.0023032508 -0.0052949155 0.0064638813 0.0057407864 -214.72745 0 Loop time of 19.5599 on 1 procs for 452 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.726347935 -214.72744702 -214.72744702 Force two-norm initial, final = 0.425719 3.21668e-05 Force max component initial, final = 0.377056 2.01467e-05 Final line search alpha, max atom move = 1 2.01467e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.207 | 17.207 | 17.207 | 0.0 | 87.97 Neigh | 1.2166 | 1.2166 | 1.2166 | 0.0 | 6.22 Comm | 0.43903 | 0.43903 | 0.43903 | 0.0 | 2.24 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.0012207 | 0.0012207 | 0.0012207 | 0.0 | 0.01 Other | | 0.6958 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 108 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314720 -214.78327 -214.78327 -25.542226 66.769085 -0.96757307 -142.42819 -214.78327 0 1314800 -214.78476 -214.78476 0.23974977 -1.5038446 -2.4702718 4.6933657 -214.78476 0 1314900 -214.78481 -214.78481 0.29988948 0.62237593 0.044122458 0.23317006 -214.78481 0 1315000 -214.78481 -214.78481 0.011022096 0.020157139 0.003632946 0.0092762023 -214.78481 0 1315100 -214.78481 -214.78481 0.00071616153 0.00031177812 9.1582117e-05 0.0017451244 -214.78481 0 1315200 -214.78481 -214.78481 3.9494447e-06 9.7325736e-05 8.1663038e-05 -0.00016714044 -214.78481 0 1315300 -214.78481 -214.78481 -9.5712823e-09 9.0350338e-08 -8.0146808e-08 -3.8917377e-08 -214.78481 0 1315400 -214.78481 -214.78481 7.3780156e-09 6.5492613e-09 9.6143148e-09 5.9704707e-09 -214.78481 0 1315478 -214.78481 -214.78481 4.1608417e-09 5.2385579e-10 2.2921868e-09 9.6664824e-09 -214.78481 0 Loop time of 31.518 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.783268305 -214.784809863 -214.784809863 Force two-norm initial, final = 0.498539 3.12616e-11 Force max component initial, final = 0.443889 3.01309e-11 Final line search alpha, max atom move = 1 3.01309e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.81 | 28.81 | 28.81 | 0.0 | 91.41 Neigh | 0.95227 | 0.95227 | 0.95227 | 0.0 | 3.02 Comm | 0.57083 | 0.57083 | 0.57083 | 0.0 | 1.81 Output | 0.020863 | 0.020863 | 0.020863 | 0.0 | 0.07 Modify | 0.0021744 | 0.0021744 | 0.0021744 | 0.0 | 0.01 Other | | 1.162 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315478 -214.84711 -214.84711 -27.720526 72.477054 0.72112746 -156.35976 -214.84711 0 1315500 -214.84884 -214.84884 -8.8699543 -9.1723883 -36.697195 19.25972 -214.84884 0 1315600 -214.84902 -214.84902 0.99982805 2.3312227 -1.1528419 1.8211033 -214.84902 0 1315700 -214.84903 -214.84903 0.083604813 0.10030938 0.032436309 0.11806875 -214.84903 0 1315800 -214.84903 -214.84903 -0.24295109 -0.41588479 0.025854848 -0.33882333 -214.84903 0 1315900 -214.84903 -214.84903 -0.00071192841 0.00085347579 -0.0015244444 -0.0014648166 -214.84903 0 1316000 -214.84903 -214.84903 -8.4048679e-06 -8.0769686e-06 -9.7111246e-06 -7.4265104e-06 -214.84903 0 1316100 -214.84903 -214.84903 8.8343686e-09 -3.629422e-06 1.7335688e-06 1.9223563e-06 -214.84903 0 1316200 -214.84903 -214.84903 6.1628688e-10 2.8364455e-10 -1.8034807e-09 3.3686968e-09 -214.84903 0 1316300 -214.84903 -214.84903 -6.6821164e-10 -6.3393202e-11 3.2699721e-10 -2.2682389e-09 -214.84903 0 Loop time of 34.28 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.847106926 -214.849029654 -214.849029654 Force two-norm initial, final = 0.54635 1.46294e-11 Force max component initial, final = 0.487211 7.069e-12 Final line search alpha, max atom move = 1 7.069e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.119 | 31.119 | 31.119 | 0.0 | 90.78 Neigh | 1.0867 | 1.0867 | 1.0867 | 0.0 | 3.17 Comm | 0.62085 | 0.62085 | 0.62085 | 0.0 | 1.81 Output | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.00 Modify | 0.0021992 | 0.0021992 | 0.0021992 | 0.0 | 0.01 Other | | 1.451 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74990 ave 74990 max 74990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74990 Ave neighs/atom = 646.466 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316300 -214.91519 -214.91519 -29.055638 73.661329 3.3286224 -164.15687 -214.91519 0 1316400 -214.91735 -214.91735 1.6954634 4.2844155 1.1917374 -0.38976266 -214.91735 0 1316500 -214.91737 -214.91737 -0.087218041 -0.63092525 -0.2291366 0.59840773 -214.91737 0 1316600 -214.91737 -214.91737 -0.88836378 -1.2512449 -1.225332 -0.18851443 -214.91737 0 1316700 -214.91737 -214.91737 0.032773246 0.032604213 0.051865678 0.013849848 -214.91737 0 1316800 -214.91737 -214.91737 0.027115601 0.033833593 0.020907058 0.026606152 -214.91737 0 1316900 -214.91737 -214.91737 1.981858e-05 -1.5051962e-06 0.0001192429 -5.8281959e-05 -214.91737 0 1317000 -214.91737 -214.91737 3.3581275e-06 7.9332714e-07 9.8422962e-06 -5.6124077e-07 -214.91737 0 1317100 -214.91737 -214.91737 8.2894969e-10 2.8590528e-09 3.5815521e-09 -3.9537559e-09 -214.91737 0 1317143 -214.91737 -214.91737 -5.7956416e-10 -5.1170311e-09 -2.1190779e-09 5.4974166e-09 -214.91737 0 Loop time of 35.2548 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.915193366 -214.917369629 -214.917369629 Force two-norm initial, final = 0.570625 3.86231e-11 Force max component initial, final = 0.511396 1.71295e-11 Final line search alpha, max atom move = 1 1.71295e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.194 | 32.194 | 32.194 | 0.0 | 91.32 Neigh | 1.2223 | 1.2223 | 1.2223 | 0.0 | 3.47 Comm | 0.48139 | 0.48139 | 0.48139 | 0.0 | 1.37 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.00 Modify | 0.018713 | 0.018713 | 0.018713 | 0.0 | 0.05 Other | | 1.338 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75010 ave 75010 max 75010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75010 Ave neighs/atom = 646.638 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317143 -214.98422 -214.98422 -29.621149 69.571393 6.2464255 -164.68127 -214.98422 0 1317200 -214.98635 -214.98635 0.026447807 1.9518761 0.098680555 -1.9712132 -214.98635 0 1317300 -214.98645 -214.98645 1.564103 1.9700654 0.65156741 2.0706763 -214.98645 0 1317400 -214.98646 -214.98646 0.37161264 0.6971797 0.46720403 -0.049545802 -214.98646 0 1317500 -214.98646 -214.98646 0.39585339 1.3082194 0.13447548 -0.25513471 -214.98646 0 1317600 -214.98646 -214.98646 -0.0069617962 0.024745274 -0.18808828 0.14245762 -214.98646 0 1317700 -214.98646 -214.98646 -0.0056554503 0.012491725 0.0029968818 -0.032454958 -214.98646 0 1317800 -214.98646 -214.98646 0.0027553059 0.0020132866 0.0024342606 0.0038183705 -214.98646 0 1317870 -214.98646 -214.98646 2.4943506e-05 9.1340734e-06 4.6531269e-05 1.9165175e-05 -214.98646 0 Loop time of 30.868 on 1 procs for 727 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 = -214.984222859 -214.986459388 -214.986459388 Force two-norm initial, final = 0.567353 1.18934e-06 Force max component initial, final = 0.512916 3.01507e-07 Final line search alpha, max atom move = 0.5 1.50754e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.842 | 27.842 | 27.842 | 0.0 | 90.20 Neigh | 1.4466 | 1.4466 | 1.4466 | 0.0 | 4.69 Comm | 0.39413 | 0.39413 | 0.39413 | 0.0 | 1.28 Output | 0.020812 | 0.020812 | 0.020812 | 0.0 | 0.07 Modify | 0.0020909 | 0.0020909 | 0.0020909 | 0.0 | 0.01 Other | | 1.162 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 120 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317870 -215.05031 -215.05031 -27.675713 60.652304 10.753875 -154.43332 -215.05031 0 1317900 -215.05213 -215.05213 2.3960829 3.4240708 -3.6172149 7.3813929 -215.05213 0 1318000 -215.05232 -215.05232 0.72623081 -1.2464292 4.238819 -0.81369741 -215.05232 0 1318100 -215.05234 -215.05234 0.061579899 -0.039794095 -0.039203031 0.26373682 -215.05234 0 1318200 -215.05234 -215.05234 0.22876232 0.49262387 -0.076429936 0.27009302 -215.05234 0 1318300 -215.05234 -215.05234 -0.037673243 -0.065033682 0.034388806 -0.082374852 -215.05234 0 1318400 -215.05234 -215.05234 -0.00017451886 -0.00017239331 -0.00060615687 0.00025499359 -215.05234 0 1318500 -215.05234 -215.05234 -9.4093834e-05 -5.9382938e-06 -7.1008036e-05 -0.00020533517 -215.05234 0 1318600 -215.05234 -215.05234 8.1542861e-07 9.113339e-07 1.2177905e-06 3.171614e-07 -215.05234 0 1318686 -215.05234 -215.05234 7.3502299e-09 1.5372148e-09 -3.6414164e-09 2.4154891e-08 -215.05234 0 Loop time of 34.272 on 1 procs for 816 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.050307025 -215.05234261 -215.05234261 Force two-norm initial, final = 0.527655 7.88029e-11 Force max component initial, final = 0.480892 7.52332e-11 Final line search alpha, max atom move = 1 7.52332e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.888 | 30.888 | 30.888 | 0.0 | 90.13 Neigh | 1.2786 | 1.2786 | 1.2786 | 0.0 | 3.73 Comm | 0.61439 | 0.61439 | 0.61439 | 0.0 | 1.79 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.00 Modify | 0.02258 | 0.02258 | 0.02258 | 0.0 | 0.07 Other | | 1.468 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 108 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318686 -215.10916 -215.10916 -24.549227 45.911672 16.295892 -135.85525 -215.10916 0 1318700 -215.11036 -215.11036 6.5315234 13.750244 -0.45161255 6.2959387 -215.11036 0 1318800 -215.11075 -215.11075 1.1132623 0.19558883 0.76330465 2.3808933 -215.11075 0 1318900 -215.11076 -215.11076 -0.18568531 -1.0447679 0.34902522 0.1386868 -215.11076 0 1319000 -215.11076 -215.11076 0.31013952 0.18909531 0.72920832 0.012114918 -215.11076 0 1319100 -215.11076 -215.11076 0.41269578 0.35073754 0.41351968 0.47383011 -215.11076 0 1319200 -215.11076 -215.11076 0.065353392 0.012583845 0.11397067 0.069505657 -215.11076 0 1319300 -215.11076 -215.11076 -0.0014233978 0.023691731 0.0074829965 -0.03544492 -215.11076 0 1319400 -215.11076 -215.11076 -5.7743805e-05 -3.7376128e-05 0.0003558204 -0.00049167569 -215.11076 0 1319454 -215.11076 -215.11076 0.00011938582 0.00047077198 -0.00075535388 0.00064273937 -215.11076 0 Loop time of 32.4244 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.109156433 -215.110761842 -215.110761842 Force two-norm initial, final = 0.458305 5.05734e-06 Force max component initial, final = 0.422957 2.35126e-06 Final line search alpha, max atom move = 1 2.35126e-06 Iterations, force evaluations = 768 1535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.258 | 29.258 | 29.258 | 0.0 | 90.23 Neigh | 1.2743 | 1.2743 | 1.2743 | 0.0 | 3.93 Comm | 0.52332 | 0.52332 | 0.52332 | 0.0 | 1.61 Output | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.00 Modify | 0.01853 | 0.01853 | 0.01853 | 0.0 | 0.06 Other | | 1.35 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319454 -215.15656 -215.15656 -19.442804 27.140782 22.51741 -107.9866 -215.15656 0 1319500 -215.15753 -215.15753 -1.6186912 -5.4518328 -1.0639957 1.659755 -215.15753 0 1319600 -215.15759 -215.15759 0.12778612 0.96984558 0.067737788 -0.654225 -215.15759 0 1319700 -215.15759 -215.15759 -0.10963136 0.52722711 -0.38461822 -0.47150296 -215.15759 0 1319800 -215.15759 -215.15759 0.037259227 0.46339773 -0.21282877 -0.13879128 -215.15759 0 1319900 -215.15759 -215.15759 0.0022682291 -0.10691168 -0.096338294 0.21005466 -215.15759 0 1319979 -215.15759 -215.15759 0.0026004301 0.0028128821 0.0060733009 -0.0010848926 -215.15759 0 Loop time of 21.9378 on 1 procs for 525 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.156555892 -215.157591861 -215.157591861 Force two-norm initial, final = 0.36097 2.17898e-05 Force max component initial, final = 0.336136 1.89015e-05 Final line search alpha, max atom move = 1 1.89015e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.191 | 20.191 | 20.191 | 0.0 | 92.04 Neigh | 0.71858 | 0.71858 | 0.71858 | 0.0 | 3.28 Comm | 0.33488 | 0.33488 | 0.33488 | 0.0 | 1.53 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0014396 | 0.0014396 | 0.0014396 | 0.0 | 0.01 Other | | 0.6915 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 61 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319979 -215.18898 -215.18898 -13.08882 4.4506134 29.355486 -73.07256 -215.18898 0 1320000 -215.18936 -215.18936 3.3098132 -1.487394 0.065688195 11.351145 -215.18936 0 1320100 -215.18945 -215.18945 -0.99196615 -2.2863999 -0.70810935 0.018610791 -215.18945 0 1320200 -215.18947 -215.18947 0.85456743 2.4097988 0.63591552 -0.48201199 -215.18947 0 1320300 -215.18947 -215.18947 0.15831358 0.90611949 -0.061852032 -0.36932673 -215.18947 0 1320400 -215.18947 -215.18947 -0.01269153 0.0027252856 0.036693762 -0.077493637 -215.18947 0 1320500 -215.18947 -215.18947 0.0026018529 0.0031853967 0.0029345407 0.0016856215 -215.18947 0 1320547 -215.18947 -215.18947 0.00012685891 1.1834719e-05 -0.00039143544 0.00076017745 -215.18947 0 Loop time of 23.9769 on 1 procs for 568 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.188980387 -215.189469706 -215.189469706 Force two-norm initial, final = 0.250483 3.0436e-06 Force max component initial, final = 0.227427 2.36623e-06 Final line search alpha, max atom move = 1 2.36623e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.882 | 21.882 | 21.882 | 0.0 | 91.26 Neigh | 0.93268 | 0.93268 | 0.93268 | 0.0 | 3.89 Comm | 0.3716 | 0.3716 | 0.3716 | 0.0 | 1.55 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0015447 | 0.0015447 | 0.0015447 | 0.0 | 0.01 Other | | 0.7891 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320547 -215.20437 -215.20437 -6.2182478 -20.04081 35.694153 -34.308086 -215.20437 0 1320600 -215.20449 -215.20449 0.16678543 -0.042063427 0.097466737 0.44495297 -215.20449 0 1320700 -215.20449 -215.20449 0.13286912 0.3374157 -0.057500321 0.11869197 -215.20449 0 1320800 -215.20449 -215.20449 0.086775625 0.016595048 0.11003955 0.13369227 -215.20449 0 1320900 -215.20449 -215.20449 0.0096803464 0.04633886 0.16053726 -0.17783508 -215.20449 0 1321000 -215.20449 -215.20449 -0.0033374951 -0.0081637008 0.0015301369 -0.0033789214 -215.20449 0 1321100 -215.20449 -215.20449 -0.0012294497 -0.0017807352 -0.0019354714 2.7857488e-05 -215.20449 0 1321200 -215.20449 -215.20449 -1.0680226e-06 2.6549767e-06 -4.2299767e-06 -1.6290678e-06 -215.20449 0 1321300 -215.20449 -215.20449 3.2342381e-07 -4.0312626e-07 -2.2389453e-07 1.5972922e-06 -215.20449 0 1321314 -215.20449 -215.20449 8.7640485e-10 1.2876007e-08 -9.6680822e-09 -5.7871022e-10 -215.20449 0 Loop time of 31.3009 on 1 procs for 767 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 = -215.204365811 -215.204491177 -215.204491177 Force two-norm initial, final = 0.168 1.13292e-09 Force max component initial, final = 0.111083 2.7008e-10 Final line search alpha, max atom move = 0.5 1.3504e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.972 | 28.972 | 28.972 | 0.0 | 92.56 Neigh | 0.3862 | 0.3862 | 0.3862 | 0.0 | 1.23 Comm | 0.488 | 0.488 | 0.488 | 0.0 | 1.56 Output | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.00 Modify | 0.0021038 | 0.0021038 | 0.0021038 | 0.0 | 0.01 Other | | 1.452 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 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 : 1321314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321314 -215.20254 -215.20254 0.58675525 -43.51662 40.556912 4.7199733 -215.20254 0 1321400 -215.20257 -215.20257 -0.057140508 -0.39918447 1.2744425 -1.0466796 -215.20257 0 1321500 -215.20257 -215.20257 -0.011641345 -0.0098721522 -0.011078734 -0.013973149 -215.20257 0 1321600 -215.20257 -215.20257 0.0053833946 0.004745824 0.0055529241 0.0058514358 -215.20257 0 1321700 -215.20257 -215.20257 -2.67149e-05 -2.5182474e-05 -2.3909173e-05 -3.1053053e-05 -215.20257 0 1321800 -215.20257 -215.20257 -6.5773534e-07 -1.8375583e-06 -6.3435393e-07 4.9870622e-07 -215.20257 0 1321867 -215.20257 -215.20257 -4.283042e-09 6.6009393e-09 -1.6663771e-09 -1.7783688e-08 -215.20257 0 Loop time of 22.391 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.20253625 -215.202573361 -215.202573361 Force two-norm initial, final = 0.185871 7.53982e-11 Force max component initial, final = 0.135422 5.53414e-11 Final line search alpha, max atom move = 1 5.53414e-11 Iterations, force evaluations = 553 1105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.98 | 20.98 | 20.98 | 0.0 | 93.70 Neigh | 0.14677 | 0.14677 | 0.14677 | 0.0 | 0.66 Comm | 0.4984 | 0.4984 | 0.4984 | 0.0 | 2.23 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0014396 | 0.0014396 | 0.0014396 | 0.0 | 0.01 Other | | 0.7639 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 1321867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321867 -215.1853 -215.1853 6.9786224 -63.239934 43.7238 40.452 -215.1853 0 1321900 -215.18548 -215.18548 -6.9939869 -8.3219758 -5.6824892 -6.9774956 -215.18548 0 1322000 -215.18549 -215.18549 -0.50263402 -0.13057705 -0.83424969 -0.54307531 -215.18549 0 1322100 -215.18549 -215.18549 0.054718483 0.158571 -0.18465585 0.1902403 -215.18549 0 1322200 -215.18549 -215.18549 0.097807783 -0.10144864 0.17263442 0.22223757 -215.18549 0 1322300 -215.18549 -215.18549 0.0031123469 0.0027874094 -0.0043507605 0.010900392 -215.18549 0 1322400 -215.18549 -215.18549 3.2340557e-05 0.0016576963 0.0025117769 -0.0040724515 -215.18549 0 1322500 -215.18549 -215.18549 -0.0012168899 -0.00077178213 -0.0010806134 -0.0017982744 -215.18549 0 1322600 -215.18549 -215.18549 4.5018218e-05 0.0028561997 -0.0027282408 7.0957583e-06 -215.18549 0 1322700 -215.18549 -215.18549 -2.8596339e-08 -2.8589119e-08 -4.4831831e-08 -1.2368067e-08 -215.18549 0 1322800 -215.18549 -215.18549 -4.5905625e-09 -2.5773446e-08 1.5806484e-08 -3.8047265e-09 -215.18549 0 1322900 -215.18549 -215.18549 3.5344388e-09 3.2455604e-09 4.9705154e-09 2.3872406e-09 -215.18549 0 1322988 -215.18549 -215.18549 3.4117427e-10 5.2378083e-10 1.1767585e-09 -6.7701651e-10 -215.18549 0 Loop time of 45.5369 on 1 procs for 1121 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.185297474 -215.185491355 -215.185491355 Force two-norm initial, final = 0.271816 4.98647e-12 Force max component initial, final = 0.196801 3.66142e-12 Final line search alpha, max atom move = 1 3.66142e-12 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.488 | 42.488 | 42.488 | 0.0 | 93.31 Neigh | 0.37385 | 0.37385 | 0.37385 | 0.0 | 0.82 Comm | 0.70225 | 0.70225 | 0.70225 | 0.0 | 1.54 Output | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.00 Modify | 0.023475 | 0.023475 | 0.023475 | 0.0 | 0.05 Other | | 1.948 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322988 -215.15599 -215.15599 12.842979 -77.185659 46.154023 69.560573 -215.15599 0 1323000 -215.15637 -215.15637 9.769269 18.717297 0.69177193 9.8987382 -215.15637 0 1323100 -215.15646 -215.15646 0.026442393 -0.0046251371 0.066795786 0.017156532 -215.15646 0 1323200 -215.15646 -215.15646 0.003353318 0.032491577 0.011504999 -0.033936622 -215.15646 0 1323300 -215.15646 -215.15646 -0.0066004233 0.0049885548 -0.017503543 -0.0072862816 -215.15646 0 1323400 -215.15646 -215.15646 0.00024471993 0.00035912041 0.00046940486 -9.4365484e-05 -215.15646 0 1323500 -215.15646 -215.15646 -4.816552e-08 -2.1744208e-08 -2.3265973e-07 1.0990738e-07 -215.15646 0 1323600 -215.15646 -215.15646 -1.60189e-10 3.002844e-10 5.558998e-10 -1.3367512e-09 -215.15646 0 1323649 -215.15646 -215.15646 -4.5267927e-10 -8.0596936e-10 -5.140221e-10 -3.8046347e-11 -215.15646 0 Loop time of 27.1768 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.155988799 -215.156462502 -215.156462502 Force two-norm initial, final = 0.356932 5.28331e-12 Force max component initial, final = 0.24021 2.50932e-12 Final line search alpha, max atom move = 1 2.50932e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.193 | 25.193 | 25.193 | 0.0 | 92.70 Neigh | 0.63071 | 0.63071 | 0.63071 | 0.0 | 2.32 Comm | 0.43785 | 0.43785 | 0.43785 | 0.0 | 1.61 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.00 Modify | 0.018055 | 0.018055 | 0.018055 | 0.0 | 0.07 Other | | 0.8966 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74766 ave 74766 max 74766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74766 Ave neighs/atom = 644.534 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 : 1323649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323649 -215.11878 -215.11878 16.176252 -86.037237 45.345559 89.220433 -215.11878 0 1323700 -215.11948 -215.11948 1.1110435 0.9315054 0.59872806 1.802897 -215.11948 0 1323800 -215.11949 -215.11949 -0.39027683 -0.81158635 0.79839491 -1.1576391 -215.11949 0 1323900 -215.1195 -215.1195 -0.35198284 -1.2349484 -0.048576099 0.22757598 -215.1195 0 1324000 -215.1195 -215.1195 0.22805952 0.3501557 0.13916913 0.19485374 -215.1195 0 1324100 -215.1195 -215.1195 -0.18151338 0.14367366 -0.27727165 -0.41094215 -215.1195 0 1324200 -215.1195 -215.1195 -0.14037078 -0.22576844 -0.1224236 -0.072920304 -215.1195 0 1324300 -215.1195 -215.1195 -0.17063978 -0.1074013 -0.17730488 -0.22721317 -215.1195 0 1324400 -215.1195 -215.1195 -0.0077359168 -0.0037821688 -0.013108823 -0.0063167592 -215.1195 0 1324500 -215.1195 -215.1195 -0.00017097185 -0.0013559 0.00045103401 0.00039195039 -215.1195 0 1324600 -215.1195 -215.1195 -0.00017250278 -5.1564489e-05 -0.00018150062 -0.00028444323 -215.1195 0 1324700 -215.1195 -215.1195 -0.00030137363 -0.00019226484 -0.00058144325 -0.00013041279 -215.1195 0 1324800 -215.1195 -215.1195 -1.826685e-09 -1.5963387e-09 1.0645653e-08 -1.4529369e-08 -215.1195 0 1324900 -215.1195 -215.1195 2.0461712e-09 9.9250426e-10 3.0614521e-09 2.0845573e-09 -215.1195 0 1324912 -215.1195 -215.1195 -1.554189e-10 -3.4411116e-11 -3.2188133e-10 -1.0996425e-10 -215.1195 0 Loop time of 51.5076 on 1 procs for 1263 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.118775964 -215.119503299 -215.119503299 Force two-norm initial, final = 0.415086 4.40651e-12 Force max component initial, final = 0.277686 1.20602e-12 Final line search alpha, max atom move = 1 1.20602e-12 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.663 | 47.663 | 47.663 | 0.0 | 92.54 Neigh | 0.54488 | 0.54488 | 0.54488 | 0.0 | 1.06 Comm | 0.84584 | 0.84584 | 0.84584 | 0.0 | 1.64 Output | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.00 Modify | 0.0033569 | 0.0033569 | 0.0033569 | 0.0 | 0.01 Other | | 2.45 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324912 -215.07791 -215.07791 18.353289 -87.056129 43.091834 99.024163 -215.07791 0 1325000 -215.07876 -215.07876 -1.3534761 -1.9251998 0.10922075 -2.2444492 -215.07876 0 1325100 -215.07877 -215.07877 0.037353805 0.69353633 0.30043396 -0.88190888 -215.07877 0 1325200 -215.07877 -215.07877 -0.19956108 -0.37355003 -0.0055612738 -0.21957194 -215.07877 0 1325300 -215.07877 -215.07877 0.064309018 0.033126396 -0.13250394 0.29230459 -215.07877 0 1325400 -215.07877 -215.07877 -0.0025245474 -0.0018985977 -0.0035191883 -0.0021558561 -215.07877 0 1325500 -215.07877 -215.07877 0.00016214396 0.00011207376 3.8331238e-05 0.00033602687 -215.07877 0 1325595 -215.07877 -215.07877 3.6469424e-05 2.888372e-05 0.00017770837 -9.7183818e-05 -215.07877 0 Loop time of 28.0758 on 1 procs for 683 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.077907495 -215.0787672 -215.0787672 Force two-norm initial, final = 0.436765 6.49587e-07 Force max component initial, final = 0.308231 5.53102e-07 Final line search alpha, max atom move = 1 5.53102e-07 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.004 | 26.004 | 26.004 | 0.0 | 92.62 Neigh | 0.64733 | 0.64733 | 0.64733 | 0.0 | 2.31 Comm | 0.4121 | 0.4121 | 0.4121 | 0.0 | 1.47 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.00 Modify | 0.0019369 | 0.0019369 | 0.0019369 | 0.0 | 0.01 Other | | 1.01 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74678 ave 74678 max 74678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74678 Ave neighs/atom = 643.776 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325595 -215.03731 -215.03731 17.886923 -83.788717 38.508264 98.941222 -215.03731 0 1325600 -215.03786 -215.03786 -8.74178 4.7002733 -19.397103 -11.528511 -215.03786 0 1325700 -215.03814 -215.03814 -1.2057534 -6.1924902 -0.064264622 2.6394946 -215.03814 0 1325800 -215.03815 -215.03815 0.22812465 0.32724262 0.061345699 0.29578562 -215.03815 0 1325900 -215.03815 -215.03815 0.0015453929 -0.004892493 0.0034414608 0.006087211 -215.03815 0 1326000 -215.03815 -215.03815 9.6080391e-06 6.3994863e-06 6.6871564e-06 1.5737475e-05 -215.03815 0 1326007 -215.03815 -215.03815 5.4696313e-06 7.2959447e-06 6.3253916e-06 2.7875575e-06 -215.03815 0 Loop time of 17.3208 on 1 procs for 412 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.037308942 -215.038146589 -215.038146589 Force two-norm initial, final = 0.426135 1.74315e-07 Force max component initial, final = 0.30801 4.5202e-08 Final line search alpha, max atom move = 0.5 2.2601e-08 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.67 | 15.67 | 15.67 | 0.0 | 90.47 Neigh | 0.70368 | 0.70368 | 0.70368 | 0.0 | 4.06 Comm | 0.33869 | 0.33869 | 0.33869 | 0.0 | 1.96 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0011132 | 0.0011132 | 0.0011132 | 0.0 | 0.01 Other | | 0.6073 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74518 ave 74518 max 74518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74518 Ave neighs/atom = 642.397 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326007 -215.00025 -215.00025 16.677228 -73.867033 32.7559 91.142817 -215.00025 0 1326100 -215.00094 -215.00094 -1.186288 -2.4084516 -0.064244927 -1.0861674 -215.00094 0 1326200 -215.00095 -215.00095 0.16476351 0.052747599 -0.039361884 0.4809048 -215.00095 0 1326300 -215.00095 -215.00095 0.20510473 0.42563054 0.21333354 -0.023649908 -215.00095 0 1326400 -215.00095 -215.00095 0.0063099663 0.0068593795 0.0085423022 0.0035282171 -215.00095 0 1326500 -215.00095 -215.00095 0.00065186603 -0.0022510549 0.0010519815 0.0031546715 -215.00095 0 1326600 -215.00095 -215.00095 6.209026e-05 3.6148705e-05 0.00010889275 4.1229328e-05 -215.00095 0 1326602 -215.00095 -215.00095 2.9171173e-06 3.9140899e-07 -1.9962961e-06 1.0356239e-05 -215.00095 0 Loop time of 24.3975 on 1 procs for 595 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.000253551 -215.000947991 -215.000947991 Force two-norm initial, final = 0.383972 4.27693e-08 Force max component initial, final = 0.283767 3.22394e-08 Final line search alpha, max atom move = 1 3.22394e-08 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.801 | 22.801 | 22.801 | 0.0 | 93.46 Neigh | 0.43332 | 0.43332 | 0.43332 | 0.0 | 1.78 Comm | 0.35165 | 0.35165 | 0.35165 | 0.0 | 1.44 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.00 Modify | 0.0016451 | 0.0016451 | 0.0016451 | 0.0 | 0.01 Other | | 0.8095 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74482 ave 74482 max 74482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74482 Ave neighs/atom = 642.086 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 : 1326602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326602 -214.96931 -214.96931 14.176299 -60.23227 26.193792 76.567376 -214.96931 0 1326700 -214.96978 -214.96978 -4.035979 -4.8348171 -8.2810902 1.0079704 -214.96978 0 1326800 -214.96979 -214.96979 -0.67860235 -1.4275854 -0.56589557 -0.042326094 -214.96979 0 1326900 -214.96979 -214.96979 0.08589615 0.52227794 0.1114848 -0.37607429 -214.96979 0 1327000 -214.96979 -214.96979 -0.084220512 -0.11549585 -0.055610116 -0.081555566 -214.96979 0 1327100 -214.96979 -214.96979 -0.001075596 -0.0082388265 -0.0040080121 0.0090200506 -214.96979 0 1327200 -214.96979 -214.96979 -8.1729248e-06 1.2025608e-05 -2.8019732e-05 -8.5246505e-06 -214.96979 0 1327300 -214.96979 -214.96979 -1.8900223e-06 -2.2710171e-07 -8.6246576e-07 -4.5804994e-06 -214.96979 0 1327400 -214.96979 -214.96979 -6.249534e-10 -6.5314387e-11 -1.427492e-09 -3.8205384e-10 -214.96979 0 1327500 -214.96979 -214.96979 3.6528011e-09 6.3698908e-09 4.2113391e-09 3.7717332e-10 -214.96979 0 1327540 -214.96979 -214.96979 -2.0077631e-10 -1.019556e-09 -2.6260138e-10 6.7982841e-10 -214.96979 0 Loop time of 38.4636 on 1 procs for 938 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.969310332 -214.969793669 -214.969793669 Force two-norm initial, final = 0.31813 4.64663e-12 Force max component initial, final = 0.238414 3.17568e-12 Final line search alpha, max atom move = 1 3.17568e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.555 | 35.555 | 35.555 | 0.0 | 92.44 Neigh | 0.85377 | 0.85377 | 0.85377 | 0.0 | 2.22 Comm | 0.55626 | 0.55626 | 0.55626 | 0.0 | 1.45 Output | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.00 Modify | 0.0024455 | 0.0024455 | 0.0024455 | 0.0 | 0.01 Other | | 1.496 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74498 ave 74498 max 74498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74498 Ave neighs/atom = 642.224 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327540 -214.94637 -214.94637 10.156486 -44.840527 18.58325 56.726736 -214.94637 0 1327600 -214.94663 -214.94663 -0.88857625 -0.85260651 -0.33245414 -1.4806681 -214.94663 0 1327700 -214.94664 -214.94664 -0.094262789 -0.021129479 -0.18718872 -0.074470168 -214.94664 0 1327800 -214.94664 -214.94664 0.14019954 0.36130157 0.07513618 -0.015839127 -214.94664 0 1327900 -214.94664 -214.94664 -0.0070981136 0.054792247 0.016721217 -0.092807804 -214.94664 0 1328000 -214.94664 -214.94664 -0.020421031 -0.12601312 0.093264667 -0.028514638 -214.94664 0 1328100 -214.94664 -214.94664 -0.012212948 -0.020690543 -0.0056655974 -0.010282703 -214.94664 0 1328200 -214.94664 -214.94664 -0.00062460567 -0.00014929145 -0.0011937172 -0.00053080833 -214.94664 0 1328300 -214.94664 -214.94664 1.8735428e-05 1.1760653e-05 1.1645816e-05 3.2799814e-05 -214.94664 0 1328400 -214.94664 -214.94664 3.8425505e-08 -2.5387047e-07 -4.6486941e-07 8.340164e-07 -214.94664 0 1328500 -214.94664 -214.94664 5.361565e-09 3.1245579e-08 -6.0598028e-08 4.5437145e-08 -214.94664 0 1328600 -214.94664 -214.94664 5.1850379e-10 4.6996204e-09 -3.1585055e-09 1.4396418e-11 -214.94664 0 1328690 -214.94664 -214.94664 1.397268e-09 6.131596e-09 2.1793432e-09 -4.119135e-09 -214.94664 0 Loop time of 46.5591 on 1 procs for 1150 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.946374601 -214.946640687 -214.946640687 Force two-norm initial, final = 0.235491 2.5325e-11 Force max component initial, final = 0.176652 1.90987e-11 Final line search alpha, max atom move = 1 1.90987e-11 Iterations, force evaluations = 1150 2299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.506 | 43.506 | 43.506 | 0.0 | 93.44 Neigh | 0.39442 | 0.39442 | 0.39442 | 0.0 | 0.85 Comm | 0.6696 | 0.6696 | 0.6696 | 0.0 | 1.44 Output | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.00 Modify | 0.0030901 | 0.0030901 | 0.0030901 | 0.0 | 0.01 Other | | 1.985 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74534 ave 74534 max 74534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74534 Ave neighs/atom = 642.534 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 : 1328690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328690 -214.93271 -214.93271 5.7360879 -26.976924 10.380472 33.804716 -214.93271 0 1328700 -214.93278 -214.93278 -1.2603309 -0.72859351 0.75141612 -3.8038154 -214.93278 0 1328800 -214.9328 -214.9328 0.1333381 0.029353517 -0.017856631 0.38851742 -214.9328 0 1328900 -214.9328 -214.9328 -0.0077082529 -0.20308175 -0.14661085 0.32656784 -214.9328 0 1329000 -214.9328 -214.9328 0.015529967 -0.018562648 -0.052466291 0.11761884 -214.9328 0 1329100 -214.9328 -214.9328 0.025234031 -0.010106107 -0.039461583 0.12526978 -214.9328 0 1329200 -214.9328 -214.9328 0.0002816803 0.00016600223 0.00033453336 0.00034450531 -214.9328 0 1329300 -214.9328 -214.9328 0.00011953673 0.00010018021 0.00024409077 1.4339211e-05 -214.9328 0 1329387 -214.9328 -214.9328 4.707004e-06 -6.2725316e-06 1.1889255e-05 8.5042888e-06 -214.9328 0 Loop time of 28.2757 on 1 procs for 697 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.932705569 -214.932802447 -214.932802447 Force two-norm initial, final = 0.140349 1.09195e-07 Force max component initial, final = 0.105278 3.70266e-08 Final line search alpha, max atom move = 1 3.70266e-08 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.497 | 26.497 | 26.497 | 0.0 | 93.71 Neigh | 0.28453 | 0.28453 | 0.28453 | 0.0 | 1.01 Comm | 0.36469 | 0.36469 | 0.36469 | 0.0 | 1.29 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.022181 | 0.022181 | 0.022181 | 0.0 | 0.08 Other | | 1.107 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74570 ave 74570 max 74570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74570 Ave neighs/atom = 642.845 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 : 1329387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329387 -214.92901 -214.92901 1.50713 -7.5186103 2.8653557 9.1746446 -214.92901 0 1329400 -214.92902 -214.92902 0.28472663 3.3026931 -1.2260069 -1.2225063 -214.92902 0 1329500 -214.92903 -214.92903 -0.09257856 0.16193956 -0.19753767 -0.24213757 -214.92903 0 1329600 -214.92903 -214.92903 -0.0030669954 0.012654584 -0.050091575 0.028236004 -214.92903 0 1329700 -214.92903 -214.92903 -0.0011255138 0.012161477 -0.0047558028 -0.010782216 -214.92903 0 1329800 -214.92903 -214.92903 -9.7828522e-05 0.00124125 0.00044776773 -0.0019825033 -214.92903 0 1329870 -214.92903 -214.92903 2.0720415e-07 -1.0930551e-06 -2.9399371e-06 4.6546047e-06 -214.92903 0 Loop time of 19.5165 on 1 procs for 483 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.92901444 -214.929025262 -214.929025262 Force two-norm initial, final = 0.038755 6.7337e-08 Force max component initial, final = 0.0285739 1.44963e-08 Final line search alpha, max atom move = 1 1.44963e-08 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.467 | 18.467 | 18.467 | 0.0 | 94.62 Neigh | 0.11783 | 0.11783 | 0.11783 | 0.0 | 0.60 Comm | 0.27117 | 0.27117 | 0.27117 | 0.0 | 1.39 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.017678 | 0.017678 | 0.017678 | 0.0 | 0.09 Other | | 0.6427 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74534 ave 74534 max 74534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74534 Ave neighs/atom = 642.534 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 : 1329870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329870 -214.93547 -214.93547 -3.1896826 11.989663 -5.387117 -16.171594 -214.93547 0 1329900 -214.93549 -214.93549 -1.1620219 -0.94986183 -1.0231736 -1.5130302 -214.93549 0 1330000 -214.9355 -214.9355 -0.10971395 -0.035202237 -0.17802888 -0.11591074 -214.9355 0 1330100 -214.9355 -214.9355 -0.0056572709 -0.040876231 0.012103772 0.011800646 -214.9355 0 1330200 -214.9355 -214.9355 -0.00052906422 0.0066945044 -0.0052951321 -0.002986565 -214.9355 0 1330300 -214.9355 -214.9355 -0.0009272563 0.0017779308 5.9856666e-05 -0.0046195564 -214.9355 0 1330400 -214.9355 -214.9355 -3.788563e-07 -3.9303265e-07 -4.684742e-07 -2.7506204e-07 -214.9355 0 1330500 -214.9355 -214.9355 2.5071874e-10 1.4951386e-08 1.7664272e-07 -1.9084195e-07 -214.9355 0 1330565 -214.9355 -214.9355 -5.7335673e-10 -2.5996512e-09 1.3940971e-09 -5.1451616e-10 -214.9355 0 Loop time of 28.0545 on 1 procs for 695 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.935471456 -214.935495823 -214.935495823 Force two-norm initial, final = 0.0658684 1.37191e-11 Force max component initial, final = 0.050366 8.09603e-12 Final line search alpha, max atom move = 1 8.09603e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.209 | 26.209 | 26.209 | 0.0 | 93.42 Neigh | 0.11376 | 0.11376 | 0.11376 | 0.0 | 0.41 Comm | 0.42736 | 0.42736 | 0.42736 | 0.0 | 1.52 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.0018201 | 0.0018201 | 0.0018201 | 0.0 | 0.01 Other | | 1.302 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74554 ave 74554 max 74554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74554 Ave neighs/atom = 642.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330565 -214.95176 -214.95176 -6.9545438 30.913693 -12.554883 -39.222442 -214.95176 0 1330600 -214.95188 -214.95188 0.99248607 6.5801313 1.3865812 -4.9892543 -214.95188 0 1330700 -214.95189 -214.95189 0.23927057 0.1915555 0.37560572 0.15065048 -214.95189 0 1330800 -214.95189 -214.95189 -0.036207401 -0.057584971 0.0037763688 -0.054813601 -214.95189 0 1330900 -214.95189 -214.95189 0.047621279 0.042901044 -0.0077611593 0.10772395 -214.95189 0 1331000 -214.95189 -214.95189 -0.00028435692 -0.00046408234 -0.0019347553 0.0015457669 -214.95189 0 1331100 -214.95189 -214.95189 -5.4507261e-08 1.3898775e-06 -2.6985023e-07 -1.283549e-06 -214.95189 0 1331146 -214.95189 -214.95189 -4.7482587e-06 -1.1833026e-05 -5.2716044e-06 2.8598544e-06 -214.95189 0 Loop time of 23.8729 on 1 procs for 581 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.951757718 -214.951889502 -214.951889502 Force two-norm initial, final = 0.162496 4.16227e-08 Force max component initial, final = 0.122155 3.6847e-08 Final line search alpha, max atom move = 1 3.6847e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.1 | 22.1 | 22.1 | 0.0 | 92.57 Neigh | 0.38686 | 0.38686 | 0.38686 | 0.0 | 1.62 Comm | 0.38282 | 0.38282 | 0.38282 | 0.0 | 1.60 Output | 0.020767 | 0.020767 | 0.020767 | 0.0 | 0.09 Modify | 0.001565 | 0.001565 | 0.001565 | 0.0 | 0.01 Other | | 0.9812 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74530 ave 74530 max 74530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74530 Ave neighs/atom = 642.5 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 : 1331146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331146 -214.97699 -214.97699 -11.298085 47.934467 -20.310209 -61.518513 -214.97699 0 1331200 -214.97729 -214.97729 1.1102061 2.1548127 3.5072132 -2.3314076 -214.97729 0 1331300 -214.97731 -214.97731 -0.22609192 -1.0788454 0.17447686 0.22609281 -214.97731 0 1331400 -214.97731 -214.97731 -0.13960316 -0.11844887 -0.014701103 -0.28565952 -214.97731 0 1331500 -214.97731 -214.97731 -0.45690084 -0.39329058 -0.52868621 -0.44872571 -214.97731 0 1331600 -214.97731 -214.97731 0.012062617 0.067014401 -0.04545556 0.01462901 -214.97731 0 1331700 -214.97731 -214.97731 -0.0018365195 -0.00046323757 -0.0034212326 -0.0016250884 -214.97731 0 1331800 -214.97731 -214.97731 0.00015148332 0.00033368898 0.00010367037 1.7090613e-05 -214.97731 0 1331900 -214.97731 -214.97731 2.4021151e-07 1.3041128e-07 1.8735968e-07 4.0286356e-07 -214.97731 0 1332000 -214.97731 -214.97731 3.0943945e-09 2.4859979e-10 4.8849295e-10 8.5460907e-09 -214.97731 0 1332038 -214.97731 -214.97731 3.2189349e-09 4.4827891e-09 2.606494e-09 2.5675218e-09 -214.97731 0 Loop time of 36.5313 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.976993318 -214.9773083 -214.9773083 Force two-norm initial, final = 0.25416 2.66138e-11 Force max component initial, final = 0.191584 1.3957e-11 Final line search alpha, max atom move = 1 1.3957e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.862 | 33.862 | 33.862 | 0.0 | 92.69 Neigh | 0.54281 | 0.54281 | 0.54281 | 0.0 | 1.49 Comm | 0.59792 | 0.59792 | 0.59792 | 0.0 | 1.64 Output | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.00 Modify | 0.022699 | 0.022699 | 0.022699 | 0.0 | 0.06 Other | | 1.506 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74530 ave 74530 max 74530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74530 Ave neighs/atom = 642.5 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332038 -215.00975 -215.00975 -14.384145 62.448483 -27.046365 -78.554553 -215.00975 0 1332100 -215.01026 -215.01026 -0.01552693 0.26371706 -0.29935736 -0.010940489 -215.01026 0 1332200 -215.01027 -215.01027 0.17727631 0.26278223 0.18004622 0.089000474 -215.01027 0 1332300 -215.01028 -215.01028 -0.3900905 -0.48514114 -0.38585759 -0.29927276 -215.01028 0 1332400 -215.01028 -215.01028 0.010318535 0.017682442 0.031957832 -0.018684668 -215.01028 0 1332500 -215.01028 -215.01028 0.00041675519 -0.0017015768 0.00096433043 0.0019875119 -215.01028 0 1332600 -215.01028 -215.01028 6.5651836e-06 -1.0009256e-06 2.0199079e-05 4.9739733e-07 -215.01028 0 1332700 -215.01028 -215.01028 3.8994744e-07 1.7967649e-06 -1.1470917e-06 5.2016904e-07 -215.01028 0 1332800 -215.01028 -215.01028 1.712247e-08 1.0613934e-08 6.2336169e-10 4.0130115e-08 -215.01028 0 1332900 -215.01028 -215.01028 1.8045412e-09 1.2520012e-09 2.2619898e-09 1.8996326e-09 -215.01028 0 1333000 -215.01028 -215.01028 4.0521354e-10 4.5247792e-10 1.8872607e-10 5.7443665e-10 -215.01028 0 1333013 -215.01028 -215.01028 1.2828254e-10 5.5170668e-11 1.2656697e-10 2.0310998e-10 -215.01028 0 Loop time of 39.6479 on 1 procs for 975 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.009746842 -215.010275825 -215.010275825 Force two-norm initial, final = 0.327741 1.13826e-12 Force max component initial, final = 0.244619 6.32551e-13 Final line search alpha, max atom move = 1 6.32551e-13 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.887 | 36.887 | 36.887 | 0.0 | 93.04 Neigh | 0.44548 | 0.44548 | 0.44548 | 0.0 | 1.12 Comm | 0.7072 | 0.7072 | 0.7072 | 0.0 | 1.78 Output | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.00 Modify | 0.0026686 | 0.0026686 | 0.0026686 | 0.0 | 0.01 Other | | 1.605 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74554 ave 74554 max 74554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74554 Ave neighs/atom = 642.707 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 : 1333013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333013 -215.04795 -215.04795 -16.332172 74.740751 -33.017947 -90.719321 -215.04795 0 1333100 -215.04865 -215.04865 0.47733452 -0.023177768 0.12296863 1.3322127 -215.04865 0 1333200 -215.04867 -215.04867 0.11797169 0.13514038 0.32107215 -0.10229746 -215.04867 0 1333300 -215.04867 -215.04867 0.10895825 -0.15019442 0.21436607 0.26270309 -215.04867 0 1333400 -215.04867 -215.04867 -0.059838622 -0.089423226 -0.052982775 -0.037109865 -215.04867 0 1333500 -215.04867 -215.04867 -0.024883775 -0.035326123 -0.059461217 0.020136014 -215.04867 0 1333600 -215.04867 -215.04867 2.099111e-05 0.0010202985 0.00082796563 -0.0017852908 -215.04867 0 1333700 -215.04867 -215.04867 0.00049687982 -0.001218996 0.00044826058 0.0022613748 -215.04867 0 1333800 -215.04867 -215.04867 1.7767068e-06 1.5963599e-06 1.7842439e-06 1.9495165e-06 -215.04867 0 1333900 -215.04867 -215.04867 8.3864834e-09 1.2244988e-08 -1.291019e-09 1.4205482e-08 -215.04867 0 1333967 -215.04867 -215.04867 1.8343716e-09 5.6392385e-09 -8.1876436e-09 8.05152e-09 -215.04867 0 Loop time of 39.2362 on 1 procs for 954 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.047950343 -215.048669843 -215.048669843 Force two-norm initial, final = 0.38483 4.37155e-11 Force max component initial, final = 0.28247 2.54948e-11 Final line search alpha, max atom move = 1 2.54948e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.103 | 36.103 | 36.103 | 0.0 | 92.01 Neigh | 0.73556 | 0.73556 | 0.73556 | 0.0 | 1.87 Comm | 0.70409 | 0.70409 | 0.70409 | 0.0 | 1.79 Output | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.00 Modify | 0.002707 | 0.002707 | 0.002707 | 0.0 | 0.01 Other | | 1.691 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74654 ave 74654 max 74654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74654 Ave neighs/atom = 643.569 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333967 -215.08884 -215.08884 -17.61611 81.729906 -38.34163 -96.236605 -215.08884 0 1334000 -215.08958 -215.08958 -2.1540755 -3.0551625 -4.3651262 0.95806213 -215.08958 0 1334100 -215.08967 -215.08967 -0.1981711 -0.50004518 0.50351612 -0.59798425 -215.08967 0 1334200 -215.08967 -215.08967 -0.013405643 -0.12069963 0.032031393 0.048451308 -215.08967 0 1334300 -215.08967 -215.08967 -0.23183847 -0.25424289 -0.26117894 -0.18009359 -215.08967 0 1334400 -215.08967 -215.08967 -0.0002502699 0.0010404244 -0.0047905667 0.0029993326 -215.08967 0 1334500 -215.08967 -215.08967 6.7134605e-05 0.00016268049 -0.00028134002 0.00032006335 -215.08967 0 1334600 -215.08967 -215.08967 0.00013317506 7.7876186e-05 0.00021020074 0.00011144824 -215.08967 0 1334700 -215.08967 -215.08967 -3.103315e-07 -2.1557678e-06 -2.2875435e-06 3.5123168e-06 -215.08967 0 1334800 -215.08967 -215.08967 -2.1756585e-08 -1.2048854e-08 -2.42309e-08 -2.8990001e-08 -215.08967 0 1334888 -215.08967 -215.08967 -8.0182582e-09 -7.4193261e-09 -1.1372928e-08 -5.2625208e-09 -215.08967 0 Loop time of 37.9819 on 1 procs for 921 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.088841006 -215.089672605 -215.089672605 Force two-norm initial, final = 0.415719 4.57048e-11 Force max component initial, final = 0.299615 3.54098e-11 Final line search alpha, max atom move = 1 3.54098e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.095 | 35.095 | 35.095 | 0.0 | 92.40 Neigh | 0.88908 | 0.88908 | 0.88908 | 0.0 | 2.34 Comm | 0.62872 | 0.62872 | 0.62872 | 0.0 | 1.66 Output | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.00 Modify | 0.002471 | 0.002471 | 0.002471 | 0.0 | 0.01 Other | | 1.366 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74698 ave 74698 max 74698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74698 Ave neighs/atom = 643.948 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334888 -215.12901 -215.12901 -17.167697 84.562391 -42.34044 -93.725041 -215.12901 0 1334900 -215.12964 -215.12964 -0.10981157 1.5000372 -3.1839906 1.3545187 -215.12964 0 1335000 -215.12982 -215.12982 -0.51449639 -0.76284807 -0.59414276 -0.18649836 -215.12982 0 1335100 -215.12982 -215.12982 0.49093885 0.69590911 0.42197463 0.3549328 -215.12982 0 1335200 -215.12982 -215.12982 -0.060310835 0.062196798 -0.014094209 -0.22903509 -215.12982 0 1335300 -215.12982 -215.12982 0.017635373 0.021868304 0.037345173 -0.0063073577 -215.12982 0 1335400 -215.12982 -215.12982 -2.1914776e-05 0.00021251103 3.1692578e-06 -0.00028142461 -215.12982 0 1335429 -215.12982 -215.12982 6.1929402e-06 6.185059e-05 -2.4222083e-05 -1.9049686e-05 -215.12982 0 Loop time of 22.5655 on 1 procs for 541 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.129009181 -215.129821137 -215.129821137 Force two-norm initial, final = 0.419133 3.55678e-07 Force max component initial, final = 0.29176 1.92445e-07 Final line search alpha, max atom move = 1 1.92445e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.845 | 20.845 | 20.845 | 0.0 | 92.37 Neigh | 0.73486 | 0.73486 | 0.73486 | 0.0 | 3.26 Comm | 0.24698 | 0.24698 | 0.24698 | 0.0 | 1.09 Output | 0.020774 | 0.020774 | 0.020774 | 0.0 | 0.09 Modify | 0.0015025 | 0.0015025 | 0.0015025 | 0.0 | 0.01 Other | | 0.7167 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335429 -215.16445 -215.16445 -14.984543 81.407917 -44.412912 -81.948634 -215.16445 0 1335500 -215.16508 -215.16508 0.5702826 1.2888574 0.64893083 -0.22694047 -215.16508 0 1335600 -215.16509 -215.16509 -0.51587421 -0.43532726 -0.36311795 -0.74917741 -215.16509 0 1335700 -215.16509 -215.16509 -0.22568238 -0.13636218 -0.04168956 -0.4989954 -215.16509 0 1335800 -215.16509 -215.16509 -0.06051975 -0.059255477 -0.030618268 -0.091685506 -215.16509 0 1335900 -215.16509 -215.16509 -0.0076882395 0.0049540632 -0.01523587 -0.012782912 -215.16509 0 1335965 -215.16509 -215.16509 7.7499049e-05 0.00026898787 3.1715051e-05 -6.8205769e-05 -215.16509 0 Loop time of 22.1411 on 1 procs for 536 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.1644459 -215.165094826 -215.165094826 Force two-norm initial, final = 0.389093 2.88193e-06 Force max component initial, final = 0.255071 8.36859e-07 Final line search alpha, max atom move = 1 8.36859e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.383 | 20.383 | 20.383 | 0.0 | 92.06 Neigh | 0.47405 | 0.47405 | 0.47405 | 0.0 | 2.14 Comm | 0.43612 | 0.43612 | 0.43612 | 0.0 | 1.97 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0015192 | 0.0015192 | 0.0015192 | 0.0 | 0.01 Other | | 0.8465 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74778 ave 74778 max 74778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74778 Ave neighs/atom = 644.638 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 : 1335965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335965 -215.19092 -215.19092 -11.086684 72.744093 -44.918526 -61.085618 -215.19092 0 1336000 -215.19128 -215.19128 0.31883864 0.24352018 -1.9085616 2.6215574 -215.19128 0 1336100 -215.1913 -215.1913 0.13537154 0.92992302 0.41632764 -0.94013605 -215.1913 0 1336200 -215.1913 -215.1913 0.42442906 1.1073639 -0.43889953 0.60482277 -215.1913 0 1336300 -215.19131 -215.19131 0.47147478 0.5753638 0.3526715 0.48638904 -215.19131 0 1336400 -215.19131 -215.19131 0.017688268 0.031477836 0.011514689 0.010072279 -215.19131 0 1336500 -215.19131 -215.19131 0.0091959874 0.016455902 -0.0019216304 0.01305369 -215.19131 0 1336532 -215.19131 -215.19131 0.00064492459 -0.00028722709 0.001703842 0.00051815892 -215.19131 0 Loop time of 23.2445 on 1 procs for 567 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.190922405 -215.191309775 -215.191309775 Force two-norm initial, final = 0.329613 7.7164e-06 Force max component initial, final = 0.226399 5.30361e-06 Final line search alpha, max atom move = 1 5.30361e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.466 | 21.466 | 21.466 | 0.0 | 92.35 Neigh | 0.35746 | 0.35746 | 0.35746 | 0.0 | 1.54 Comm | 0.29906 | 0.29906 | 0.29906 | 0.0 | 1.29 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.00 Modify | 0.017859 | 0.017859 | 0.017859 | 0.0 | 0.08 Other | | 1.104 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 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 : 1336532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336532 -215.20447 -215.20447 -5.3527591 57.96556 -42.925892 -31.097946 -215.20447 0 1336600 -215.2046 -215.2046 -0.29765609 -2.1551554 -0.27806911 1.5402562 -215.2046 0 1336700 -215.2046 -215.2046 -0.29339751 -0.29124398 -0.091711011 -0.49723755 -215.2046 0 1336800 -215.2046 -215.2046 0.0044286716 0.0047821154 0.0186872 -0.0101833 -215.2046 0 1336900 -215.2046 -215.2046 9.2520657e-05 0.00021496525 0.00033994603 -0.00027734931 -215.2046 0 1337000 -215.2046 -215.2046 -7.2776212e-06 6.5068724e-06 -9.8192807e-06 -1.8520455e-05 -215.2046 0 1337100 -215.2046 -215.2046 4.2013073e-09 6.3629779e-09 3.9091889e-09 2.331755e-09 -215.2046 0 1337176 -215.2046 -215.2046 4.9691459e-10 9.7155134e-10 1.4625077e-09 -9.4331522e-10 -215.2046 0 Loop time of 26.3019 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.204470107 -215.204603259 -215.204603259 Force two-norm initial, final = 0.245429 7.7119e-12 Force max component initial, final = 0.180391 4.55217e-12 Final line search alpha, max atom move = 1 4.55217e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.474 | 24.474 | 24.474 | 0.0 | 93.05 Neigh | 0.37241 | 0.37241 | 0.37241 | 0.0 | 1.42 Comm | 0.25003 | 0.25003 | 0.25003 | 0.0 | 0.95 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0017626 | 0.0017626 | 0.0017626 | 0.0 | 0.01 Other | | 1.203 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 27 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337176 -215.20205 -215.20205 1.2049965 37.834526 -39.507694 5.2881576 -215.20205 0 1337200 -215.20209 -215.20209 0.49595649 0.90285031 0.37100516 0.21401399 -215.20209 0 1337300 -215.20209 -215.20209 0.21768397 0.72123146 0.41679729 -0.48497683 -215.20209 0 1337400 -215.20209 -215.20209 0.37586428 0.66863599 0.35458423 0.10437261 -215.20209 0 1337500 -215.20209 -215.20209 0.041380687 0.19915611 -0.030198486 -0.044815559 -215.20209 0 1337600 -215.20209 -215.20209 -0.0042419714 -0.0078094315 0.0033190345 -0.0082355172 -215.20209 0 1337700 -215.20209 -215.20209 0.0005093386 0.0049817987 -0.0025750655 -0.00087871738 -215.20209 0 1337800 -215.20209 -215.20209 -0.00093499963 -0.0017019871 -0.00065855403 -0.00044445773 -215.20209 0 1337900 -215.20209 -215.20209 -4.0127915e-07 -2.068022e-06 1.5550025e-07 7.0868431e-07 -215.20209 0 1338000 -215.20209 -215.20209 5.4963053e-09 -6.9571976e-09 1.5708928e-08 7.7371856e-09 -215.20209 0 1338100 -215.20209 -215.20209 9.9499965e-10 1.0545972e-09 -7.0809286e-10 2.6384947e-09 -215.20209 0 1338121 -215.20209 -215.20209 5.2035573e-09 1.0038976e-08 1.0412024e-08 -4.8403284e-09 -215.20209 0 Loop time of 38.1661 on 1 procs for 945 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.202054588 -215.202088214 -215.202088214 Force two-norm initial, final = 0.171225 4.76884e-11 Force max component initial, final = 0.122945 3.24075e-11 Final line search alpha, max atom move = 1 3.24075e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.844 | 35.844 | 35.844 | 0.0 | 93.92 Neigh | 0.073144 | 0.073144 | 0.073144 | 0.0 | 0.19 Comm | 0.50072 | 0.50072 | 0.50072 | 0.0 | 1.31 Output | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.00 Modify | 0.022909 | 0.022909 | 0.022909 | 0.0 | 0.06 Other | | 1.725 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 1338121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338121 -215.18227 -215.18227 8.6306555 14.259006 -34.265699 45.89866 -215.18227 0 1338200 -215.18247 -215.18247 0.056030887 0.054661708 -0.0077102605 0.12114121 -215.18247 0 1338300 -215.18247 -215.18247 -0.066735959 -0.11602076 -0.090101326 0.0059142045 -215.18247 0 1338400 -215.18247 -215.18247 -0.03403112 -0.1666804 -0.044306257 0.1088933 -215.18247 0 1338500 -215.18247 -215.18247 -0.01796069 0.052831662 -0.12023261 0.013518879 -215.18247 0 1338600 -215.18247 -215.18247 0.0001251878 0.00090902143 -0.0011839308 0.00065047275 -215.18247 0 1338700 -215.18247 -215.18247 0.00046013745 0.00056788334 4.5115623e-05 0.0007674134 -215.18247 0 1338800 -215.18247 -215.18247 4.3474832e-06 1.1914381e-05 7.7531806e-07 3.5275039e-07 -215.18247 0 1338900 -215.18247 -215.18247 -2.2762538e-07 -2.152464e-07 -1.9614716e-07 -2.7148258e-07 -215.18247 0 1339000 -215.18247 -215.18247 -3.6726183e-09 -6.8074526e-09 -9.2025499e-09 4.9921475e-09 -215.18247 0 1339093 -215.18247 -215.18247 -8.8585817e-10 4.8253226e-10 -1.3262785e-09 -1.8138283e-09 -215.18247 0 Loop time of 39.7609 on 1 procs for 972 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.18227266 -215.182472979 -215.182472979 Force two-norm initial, final = 0.186435 7.28611e-12 Force max component initial, final = 0.142835 5.64413e-12 Final line search alpha, max atom move = 1 5.64413e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.94 | 36.94 | 36.94 | 0.0 | 92.91 Neigh | 0.52776 | 0.52776 | 0.52776 | 0.0 | 1.33 Comm | 0.59409 | 0.59409 | 0.59409 | 0.0 | 1.49 Output | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.00 Modify | 0.0027075 | 0.0027075 | 0.0027075 | 0.0 | 0.01 Other | | 1.696 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 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 : 1339093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339093 -215.14571 -215.14571 15.7065 -10.627668 -28.25183 85.998997 -215.14571 0 1339100 -215.14612 -215.14612 21.139327 7.3015866 30.81625 25.300143 -215.14612 0 1339200 -215.14632 -215.14632 -1.7471119 2.1312774 -4.9811699 -2.3914431 -215.14632 0 1339300 -215.14634 -215.14634 -0.21508474 -1.9717097 1.1506936 0.17576198 -215.14634 0 1339400 -215.14635 -215.14635 0.25524311 -0.3121431 0.47625499 0.60161745 -215.14635 0 1339500 -215.14635 -215.14635 -0.58368992 -0.73459265 -0.37569741 -0.64077972 -215.14635 0 1339600 -215.14635 -215.14635 -0.043474296 -0.049806314 -0.11284471 0.032228138 -215.14635 0 1339700 -215.14635 -215.14635 0.12436239 0.18754554 0.057550526 0.12799112 -215.14635 0 1339800 -215.14635 -215.14635 0.016586116 0.12056917 -0.13149818 0.060687353 -215.14635 0 1339900 -215.14635 -215.14635 0.0062271939 0.010462694 0.0092298992 -0.001011012 -215.14635 0 1340000 -215.14635 -215.14635 3.4327709e-05 -0.0025530863 0.0028791796 -0.00022311009 -215.14635 0 1340100 -215.14635 -215.14635 -0.00011183992 -0.00014229279 -0.00012021842 -7.3008539e-05 -215.14635 0 1340176 -215.14635 -215.14635 -3.4635385e-05 -4.5799098e-05 -2.4255247e-05 -3.3851811e-05 -215.14635 0 Loop time of 45.4048 on 1 procs for 1083 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.145708056 -215.146347377 -215.146347377 Force two-norm initial, final = 0.289561 2.02344e-07 Force max component initial, final = 0.26764 1.42556e-07 Final line search alpha, max atom move = 1 1.42556e-07 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.112 | 41.112 | 41.112 | 0.0 | 90.54 Neigh | 1.6159 | 1.6159 | 1.6159 | 0.0 | 3.56 Comm | 0.78614 | 0.78614 | 0.78614 | 0.0 | 1.73 Output | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.00 Modify | 0.023263 | 0.023263 | 0.023263 | 0.0 | 0.05 Other | | 1.867 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 142 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340176 -215.09482 -215.09482 21.970367 -33.399484 -21.598147 120.90873 -215.09482 0 1340200 -215.09589 -215.09589 3.3196069 8.5163661 -6.1891545 7.6316089 -215.09589 0 1340300 -215.09605 -215.09605 -0.85818742 -1.1100848 -0.890183 -0.57429449 -215.09605 0 1340400 -215.09606 -215.09606 -0.055913447 -0.021598034 -0.20102734 0.054885032 -215.09606 0 1340500 -215.09606 -215.09606 0.37971775 0.79113855 0.049764193 0.29825051 -215.09606 0 1340600 -215.09606 -215.09606 -0.0018711969 0.018938831 -0.0031000392 -0.021452383 -215.09606 0 1340700 -215.09606 -215.09606 -0.00018994389 -0.000180218 -0.00025194722 -0.00013766644 -215.09606 0 1340800 -215.09606 -215.09606 -2.5104304e-06 1.8634372e-05 3.3639672e-06 -2.9529631e-05 -215.09606 0 1340900 -215.09606 -215.09606 1.0360219e-07 1.4652765e-07 8.4701631e-09 1.5580876e-07 -215.09606 0 1341000 -215.09606 -215.09606 2.3395813e-08 1.6427666e-08 1.0933131e-08 4.2826643e-08 -215.09606 0 1341100 -215.09606 -215.09606 -8.2095564e-10 -1.8089937e-09 -1.0702597e-09 4.1638644e-10 -215.09606 0 1341200 -215.09606 -215.09606 6.1375016e-11 -2.7359555e-10 8.657843e-12 4.4906275e-10 -215.09606 0 1341218 -215.09606 -215.09606 -1.6935144e-09 -4.254606e-09 -1.5164766e-09 6.9053942e-10 -215.09606 0 Loop time of 42.7027 on 1 procs for 1042 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.094820627 -215.096055518 -215.096055518 Force two-norm initial, final = 0.404464 1.42863e-11 Force max component initial, final = 0.37632 1.32463e-11 Final line search alpha, max atom move = 1 1.32463e-11 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.291 | 39.291 | 39.291 | 0.0 | 92.01 Neigh | 0.84865 | 0.84865 | 0.84865 | 0.0 | 1.99 Comm | 0.78844 | 0.78844 | 0.78844 | 0.0 | 1.85 Output | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.00 Modify | 0.0028396 | 0.0028396 | 0.0028396 | 0.0 | 0.01 Other | | 1.771 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341218 -215.03342 -215.03342 26.93618 -52.66311 -15.290121 148.76177 -215.03342 0 1341300 -215.03514 -215.03514 2.9116584 0.78370869 5.4685427 2.4827237 -215.03514 0 1341400 -215.03522 -215.03522 -0.17678421 -0.16172242 -0.00055896246 -0.36807125 -215.03522 0 1341500 -215.03523 -215.03523 0.34144127 0.59171128 0.45057798 -0.017965437 -215.03523 0 1341600 -215.03523 -215.03523 0.25551817 -0.46310293 -0.50467083 1.7343283 -215.03523 0 1341700 -215.03523 -215.03523 -0.018317988 -0.012186316 -0.026776777 -0.015990872 -215.03523 0 1341800 -215.03523 -215.03523 -0.0055956793 -0.0065615118 -0.011721209 0.0014956827 -215.03523 0 1341900 -215.03523 -215.03523 -0.0053017043 -0.0077047583 -0.0028022072 -0.0053981475 -215.03523 0 1341989 -215.03523 -215.03523 -2.6884088e-06 -4.894057e-06 -2.0101619e-05 1.693045e-05 -215.03523 0 Loop time of 32.2852 on 1 procs for 771 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.03342058 -215.035234438 -215.035234438 Force two-norm initial, final = 0.503456 1.48563e-07 Force max component initial, final = 0.463078 6.2584e-08 Final line search alpha, max atom move = 1 6.2584e-08 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.075 | 29.075 | 29.075 | 0.0 | 90.06 Neigh | 1.2789 | 1.2789 | 1.2789 | 0.0 | 3.96 Comm | 0.62936 | 0.62936 | 0.62936 | 0.0 | 1.95 Output | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.00 Modify | 0.0020983 | 0.0020983 | 0.0020983 | 0.0 | 0.01 Other | | 1.3 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 111 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341989 -214.96589 -214.96589 30.325347 -66.637083 -9.6809131 167.29404 -214.96589 0 1342000 -214.96756 -214.96756 3.8609856 0.51267665 2.4576245 8.6126555 -214.96756 0 1342100 -214.96809 -214.96809 -0.071524829 -0.034219538 0.080680954 -0.2610359 -214.96809 0 1342200 -214.9681 -214.9681 0.23157519 0.18531306 0.91686011 -0.40744761 -214.9681 0 1342300 -214.96811 -214.96811 0.29574742 0.019887824 0.17253621 0.69481823 -214.96811 0 1342400 -214.96811 -214.96811 0.012188865 0.023352491 0.034653117 -0.021439013 -214.96811 0 1342500 -214.96811 -214.96811 0.017718158 0.0066616658 0.012842344 0.033650466 -214.96811 0 1342600 -214.96811 -214.96811 -0.0035300961 -0.0042352966 -0.0043788847 -0.0019761069 -214.96811 0 1342700 -214.96811 -214.96811 -0.0013491143 -0.0013171736 -0.0014747946 -0.0012553746 -214.96811 0 1342703 -214.96811 -214.96811 -0.0016992157 -0.0021177565 -0.00070621253 -0.0022736781 -214.96811 0 Loop time of 29.7976 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.965893089 -214.968105615 -214.968105615 Force two-norm initial, final = 0.572248 1.06054e-05 Force max component initial, final = 0.520861 7.07738e-06 Final line search alpha, max atom move = 1 7.07738e-06 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.304 | 27.304 | 27.304 | 0.0 | 91.63 Neigh | 0.97356 | 0.97356 | 0.97356 | 0.0 | 3.27 Comm | 0.54768 | 0.54768 | 0.54768 | 0.0 | 1.84 Output | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.00 Modify | 0.0019608 | 0.0019608 | 0.0019608 | 0.0 | 0.01 Other | | 0.9701 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 88 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342703 -214.89653 -214.89653 31.313169 -75.422972 -5.3438273 174.7063 -214.89653 0 1342800 -214.89886 -214.89886 0.096935856 0.45221675 1.8495908 -2.011 -214.89886 0 1342900 -214.89888 -214.89888 0.2358498 0.28347746 0.08575361 0.33831834 -214.89888 0 1343000 -214.89888 -214.89888 0.18795519 0.18662237 0.056123868 0.32111932 -214.89888 0 1343100 -214.89888 -214.89888 -0.29500997 -0.083962217 -0.53664529 -0.26442241 -214.89888 0 1343200 -214.89888 -214.89888 -0.073454366 -0.11570373 -0.034029371 -0.070629993 -214.89888 0 1343300 -214.89888 -214.89888 -0.010594092 0.00029127123 -0.036485867 0.0044123205 -214.89888 0 1343400 -214.89888 -214.89888 -0.0052587793 -0.012205867 -0.0017004466 -0.0018700244 -214.89888 0 1343481 -214.89888 -214.89888 3.9747861e-05 4.3470006e-05 5.6154431e-05 1.9619146e-05 -214.89888 0 Loop time of 32.2401 on 1 procs for 778 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.896534456 -214.898884711 -214.898884711 Force two-norm initial, final = 0.603787 3.9964e-07 Force max component initial, final = 0.544052 1.74895e-07 Final line search alpha, max atom move = 1 1.74895e-07 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.428 | 29.428 | 29.428 | 0.0 | 91.28 Neigh | 0.95797 | 0.95797 | 0.95797 | 0.0 | 2.97 Comm | 0.45467 | 0.45467 | 0.45467 | 0.0 | 1.41 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.022538 | 0.022538 | 0.022538 | 0.0 | 0.07 Other | | 1.376 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75030 ave 75030 max 75030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75030 Ave neighs/atom = 646.81 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343481 -214.92675 -214.92675 -12.468649 2.1200866 29.66043 -69.186463 -214.92675 0 1343500 -214.92705 -214.92705 -3.2869463 -6.3814876 3.5373699 -7.0167213 -214.92705 0 1343600 -214.92712 -214.92712 1.8598822 3.1843395 2.0687985 0.32650851 -214.92712 0 1343700 -214.92712 -214.92712 -0.14954923 0.17568294 -0.31745036 -0.30688027 -214.92712 0 1343800 -214.92713 -214.92713 -0.069962361 0.25584198 -0.35334409 -0.11238497 -214.92713 0 1343900 -214.92713 -214.92713 -0.15276633 -0.12793276 -0.05045921 -0.27990702 -214.92713 0 1344000 -214.92713 -214.92713 -0.0067690022 -0.035653665 0.027062628 -0.01171597 -214.92713 0 1344100 -214.92713 -214.92713 -3.8306734e-05 8.9381243e-05 7.6516962e-06 -0.00021195314 -214.92713 0 1344187 -214.92713 -214.92713 -7.3483839e-08 -2.9503561e-07 5.0787949e-08 2.3796148e-08 -214.92713 0 Loop time of 29.2785 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 = -214.9267489 -214.927125848 -214.927125848 Force two-norm initial, final = 0.238789 6.83512e-08 Force max component initial, final = 0.215501 1.39765e-08 Final line search alpha, max atom move = 0.5 6.98827e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.69 | 26.69 | 26.69 | 0.0 | 91.16 Neigh | 0.94724 | 0.94724 | 0.94724 | 0.0 | 3.24 Comm | 0.52886 | 0.52886 | 0.52886 | 0.0 | 1.81 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.00 Modify | 0.0019188 | 0.0019188 | 0.0019188 | 0.0 | 0.01 Other | | 1.11 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344187 -214.8605 -214.8605 29.559541 -78.350639 2.8849753 164.14428 -214.8605 0 1344200 -214.86211 -214.86211 -20.041802 21.241466 -36.150998 -45.215874 -214.86211 0 1344300 -214.86254 -214.86254 0.14822449 -1.5098553 0.43142851 1.5231003 -214.86254 0 1344400 -214.86255 -214.86255 0.096024397 0.13704407 0.083570914 0.067458203 -214.86255 0 1344500 -214.86255 -214.86255 0.092209862 0.11986099 0.045109056 0.11165954 -214.86255 0 1344600 -214.86255 -214.86255 0.0024792432 0.0089479869 -0.0056342105 0.0041239531 -214.86255 0 1344700 -214.86255 -214.86255 -0.0010045062 -0.0014412756 -0.0013944789 -0.00017776414 -214.86255 0 1344800 -214.86255 -214.86255 -9.4234067e-05 -0.00010829111 -6.6006042e-05 -0.00010840505 -214.86255 0 1344900 -214.86255 -214.86255 -7.7951818e-08 5.194335e-07 6.6200677e-07 -1.4152957e-06 -214.86255 0 1345000 -214.86255 -214.86255 -3.0828884e-10 -1.1437151e-09 3.716707e-09 -3.4978583e-09 -214.86255 0 1345100 -214.86255 -214.86255 3.169422e-10 7.2929661e-10 4.6944198e-10 -2.47912e-10 -214.86255 0 1345190 -214.86255 -214.86255 -2.2705596e-10 9.5300403e-10 -1.5910611e-10 -1.4750658e-09 -214.86255 0 Loop time of 41.2738 on 1 procs for 1003 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.860503697 -214.862548132 -214.862548132 Force two-norm initial, final = 0.576565 5.53334e-12 Force max component initial, final = 0.511227 4.5932e-12 Final line search alpha, max atom move = 1 4.5932e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.829 | 37.829 | 37.829 | 0.0 | 91.65 Neigh | 0.82654 | 0.82654 | 0.82654 | 0.0 | 2.00 Comm | 0.80206 | 0.80206 | 0.80206 | 0.0 | 1.94 Output | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.00 Modify | 0.0026982 | 0.0026982 | 0.0026982 | 0.0 | 0.01 Other | | 1.813 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74938 ave 74938 max 74938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74938 Ave neighs/atom = 646.017 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345190 -214.80035 -214.80035 27.458968 -76.527674 4.3909173 154.51366 -214.80035 0 1345200 -214.80172 -214.80172 3.5941994 9.3263224 18.442782 -16.986506 -214.80172 0 1345300 -214.8021 -214.8021 3.5207305 6.9620198 -2.3131107 5.9132825 -214.8021 0 1345400 -214.80213 -214.80213 0.0055338657 0.12125656 0.1311013 -0.23575627 -214.80213 0 1345500 -214.80213 -214.80213 0.039701127 -0.042191001 0.028291781 0.1330026 -214.80213 0 1345600 -214.80213 -214.80213 0.017339402 -0.021386725 0.029837854 0.043567079 -214.80213 0 1345700 -214.80213 -214.80213 0.068432984 0.070093283 0.013641937 0.12156373 -214.80213 0 1345800 -214.80213 -214.80213 -0.0071132934 -3.6948211e-05 -0.0038574767 -0.017445455 -214.80213 0 1345900 -214.80213 -214.80213 0.00071326525 -0.0025661854 -0.0019666624 0.0066726435 -214.80213 0 1345902 -214.80213 -214.80213 -0.0098078052 -0.012907274 -0.0056033619 -0.01091278 -214.80213 0 Loop time of 30.0376 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 = energy tolerance Energy initial, next-to-last, final = -214.800349301 -214.802130103 -214.802130103 Force two-norm initial, final = 0.546578 5.63832e-05 Force max component initial, final = 0.481334 4.02271e-05 Final line search alpha, max atom move = 1 4.02271e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.898 | 26.898 | 26.898 | 0.0 | 89.55 Neigh | 1.3671 | 1.3671 | 1.3671 | 0.0 | 4.55 Comm | 0.5151 | 0.5151 | 0.5151 | 0.0 | 1.71 Output | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.00 Modify | 0.02222 | 0.02222 | 0.02222 | 0.0 | 0.07 Other | | 1.234 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 120 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345902 -214.74719 -214.74719 24.558436 -69.33246 4.8812269 138.12654 -214.74719 0 1346000 -214.74855 -214.74855 5.5639922 8.2613669 2.9978286 5.4327812 -214.74855 0 1346100 -214.74858 -214.74858 0.13266909 0.39165763 -0.43356804 0.43991769 -214.74858 0 1346200 -214.74858 -214.74858 0.18362645 0.016034285 0.32592602 0.20891904 -214.74858 0 1346300 -214.74859 -214.74859 -0.020965812 0.11638969 -0.22014785 0.040860725 -214.74859 0 1346400 -214.74859 -214.74859 8.2950133e-05 -0.00011368001 0.0015388894 -0.001176359 -214.74859 0 1346478 -214.74859 -214.74859 -0.00032993613 0.0051374239 -0.0012850821 -0.0048421502 -214.74859 0 Loop time of 24.1319 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 = -214.747189566 -214.748585231 -214.748585231 Force two-norm initial, final = 0.489919 2.24177e-05 Force max component initial, final = 0.430372 1.60138e-05 Final line search alpha, max atom move = 1 1.60138e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.007 | 22.007 | 22.007 | 0.0 | 91.19 Neigh | 0.74247 | 0.74247 | 0.74247 | 0.0 | 3.08 Comm | 0.36787 | 0.36787 | 0.36787 | 0.0 | 1.52 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0015693 | 0.0015693 | 0.0015693 | 0.0 | 0.01 Other | | 1.013 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346478 -214.70301 -214.70301 20.301957 -58.9852 4.4592557 115.43181 -214.70301 0 1346500 -214.70384 -214.70384 15.630899 22.803626 6.1314081 17.957662 -214.70384 0 1346600 -214.70397 -214.70397 0.34206146 -0.18888332 0.29180207 0.92326563 -214.70397 0 1346700 -214.70397 -214.70397 -0.20074564 -0.20654065 0.1146228 -0.51031906 -214.70397 0 1346800 -214.70397 -214.70397 -0.47224747 -0.30036564 -0.56871962 -0.54765714 -214.70397 0 1346900 -214.70397 -214.70397 0.013818084 0.062797296 -0.053743969 0.032400925 -214.70397 0 1347000 -214.70397 -214.70397 0.0086610891 0.0028091154 0.0084806833 0.014693469 -214.70397 0 1347100 -214.70397 -214.70397 0.0020705575 0.0033484296 -2.5215916e-05 0.0028884587 -214.70397 0 1347200 -214.70397 -214.70397 -0.00066772022 -0.00065936321 -0.00067355653 -0.0006702409 -214.70397 0 1347300 -214.70397 -214.70397 -5.6371024e-07 -5.6914059e-07 -5.43161e-07 -5.7882912e-07 -214.70397 0 1347400 -214.70397 -214.70397 8.3968028e-11 5.2803507e-10 2.1684768e-09 -2.4446078e-09 -214.70397 0 1347500 -214.70397 -214.70397 -7.0347098e-11 2.2851848e-09 -1.8087958e-09 -6.8743031e-10 -214.70397 0 1347600 -214.70397 -214.70397 1.6620505e-11 -3.0873285e-10 -1.3182673e-11 3.7177704e-10 -214.70397 0 1347610 -214.70397 -214.70397 6.4202458e-10 1.5700631e-09 -2.9004893e-10 6.4605954e-10 -214.70397 0 Loop time of 46.0096 on 1 procs for 1132 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.703008711 -214.703974631 -214.703974631 Force two-norm initial, final = 0.410926 5.40466e-12 Force max component initial, final = 0.359727 4.89457e-12 Final line search alpha, max atom move = 1 4.89457e-12 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.732 | 42.732 | 42.732 | 0.0 | 92.88 Neigh | 0.57657 | 0.57657 | 0.57657 | 0.0 | 1.25 Comm | 0.77073 | 0.77073 | 0.77073 | 0.0 | 1.68 Output | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.00 Modify | 0.023497 | 0.023497 | 0.023497 | 0.0 | 0.05 Other | | 1.906 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347610 -214.66924 -214.66924 15.354136 -46.093446 3.8235038 88.332352 -214.66924 0 1347700 -214.6698 -214.6698 0.02158189 -0.46415147 -0.22623949 0.75513663 -214.6698 0 1347800 -214.66981 -214.66981 0.003896505 0.080727362 -0.054795656 -0.01424219 -214.66981 0 1347900 -214.66981 -214.66981 0.053673203 0.052435949 0.080398974 0.028184685 -214.66981 0 1348000 -214.66981 -214.66981 -0.048058845 -0.047792693 -0.075840566 -0.020543277 -214.66981 0 1348100 -214.66981 -214.66981 -0.00035713516 -0.00011110601 -0.00012212259 -0.0008381769 -214.66981 0 1348200 -214.66981 -214.66981 1.5400637e-06 1.7397874e-06 1.1980315e-06 1.6823723e-06 -214.66981 0 1348300 -214.66981 -214.66981 -8.0485586e-07 -4.049855e-07 -6.535634e-08 -1.9442257e-06 -214.66981 0 1348400 -214.66981 -214.66981 3.8802014e-08 1.2065417e-07 -5.6819307e-08 5.2571177e-08 -214.66981 0 1348466 -214.66981 -214.66981 9.9874718e-09 1.1243678e-08 4.0159694e-09 1.4702767e-08 -214.66981 0 Loop time of 34.8389 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.669240038 -214.669805291 -214.669805291 Force two-norm initial, final = 0.315895 5.97236e-11 Force max component initial, final = 0.275318 4.58223e-11 Final line search alpha, max atom move = 1 4.58223e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.29 | 32.29 | 32.29 | 0.0 | 92.68 Neigh | 0.54475 | 0.54475 | 0.54475 | 0.0 | 1.56 Comm | 0.70262 | 0.70262 | 0.70262 | 0.0 | 2.02 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.00 Modify | 0.0023448 | 0.0023448 | 0.0023448 | 0.0 | 0.01 Other | | 1.299 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74810 ave 74810 max 74810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74810 Ave neighs/atom = 644.914 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 : 1348466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348466 -214.64685 -214.64685 10.359193 -30.701948 2.7492807 59.030245 -214.64685 0 1348500 -214.64708 -214.64708 -0.28142256 -0.37288067 -1.542604 1.071217 -214.64708 0 1348600 -214.6471 -214.6471 0.18936989 -0.17176688 0.55540702 0.18446953 -214.6471 0 1348700 -214.6471 -214.6471 0.026557846 0.036292353 0.01322301 0.030158176 -214.6471 0 1348800 -214.6471 -214.6471 0.0064299248 -0.00035854755 0.00032081915 0.019327503 -214.6471 0 1348900 -214.6471 -214.6471 -0.010165935 -0.027357907 0.020633587 -0.023773485 -214.6471 0 1349000 -214.6471 -214.6471 -0.00092672474 -0.006315473 -0.0091838721 0.012719171 -214.6471 0 1349100 -214.6471 -214.6471 -0.00026957005 -0.0034076724 0.0030915955 -0.00049263327 -214.6471 0 1349122 -214.6471 -214.6471 -0.0013068549 -0.0037871927 0.00061355471 -0.00074692662 -214.6471 0 Loop time of 26.8418 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.646846839 -214.647099425 -214.647099425 Force two-norm initial, final = 0.21099 1.23575e-05 Force max component initial, final = 0.18401 1.18076e-05 Final line search alpha, max atom move = 1 1.18076e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.872 | 24.872 | 24.872 | 0.0 | 92.66 Neigh | 0.5204 | 0.5204 | 0.5204 | 0.0 | 1.94 Comm | 0.41635 | 0.41635 | 0.41635 | 0.0 | 1.55 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.00 Modify | 0.018156 | 0.018156 | 0.018156 | 0.0 | 0.07 Other | | 1.014 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 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 : 1349122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349122 -214.63644 -214.63644 4.7412609 -14.504703 1.432598 27.295888 -214.63644 0 1349200 -214.63649 -214.63649 -0.79427956 -0.53831757 -0.52269225 -1.3218289 -214.63649 0 1349300 -214.6365 -214.6365 0.67400237 1.1552868 0.57840595 0.28831439 -214.6365 0 1349400 -214.6365 -214.6365 -0.069017166 -0.027082104 -0.061839224 -0.11813017 -214.6365 0 1349500 -214.6365 -214.6365 -0.0082023269 -0.0078872526 -0.0072498424 -0.0094698855 -214.6365 0 1349600 -214.6365 -214.6365 -5.8626504e-06 -7.891658e-06 -4.1182271e-06 -5.5780661e-06 -214.6365 0 1349700 -214.6365 -214.6365 -2.0638377e-08 -1.0265067e-07 -8.3663629e-08 1.2439917e-07 -214.6365 0 1349762 -214.6365 -214.6365 -5.5231934e-09 -4.3278513e-09 -2.3399497e-08 1.1157768e-08 -214.6365 0 Loop time of 25.9091 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.636438048 -214.63649693 -214.63649693 Force two-norm initial, final = 0.0981749 8.2288e-11 Force max component initial, final = 0.0850941 7.29485e-11 Final line search alpha, max atom move = 1 7.29485e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.418 | 24.418 | 24.418 | 0.0 | 94.24 Neigh | 0.21167 | 0.21167 | 0.21167 | 0.0 | 0.82 Comm | 0.37862 | 0.37862 | 0.37862 | 0.0 | 1.46 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.00 Modify | 0.0017593 | 0.0017593 | 0.0017593 | 0.0 | 0.01 Other | | 0.8991 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349762 -214.63828 -214.63828 -0.69305671 2.2021723 -0.079563077 -4.2017794 -214.63828 0 1349800 -214.63828 -214.63828 0.10930376 0.073689711 0.22641879 0.027802782 -214.63828 0 1349900 -214.63829 -214.63829 -0.0037088213 0.1515562 0.35997345 -0.52265612 -214.63829 0 1350000 -214.63829 -214.63829 0.0093021281 0.021506195 0.0056397854 0.00076040393 -214.63829 0 1350100 -214.63829 -214.63829 -6.0512564e-05 0.00052072959 -0.00013307097 -0.0005691963 -214.63829 0 1350113 -214.63829 -214.63829 -0.00093164187 0.00016987812 -0.0016648718 -0.0012999319 -214.63829 0 Loop time of 14.1553 on 1 procs for 351 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.638278702 -214.638285675 -214.638285675 Force two-norm initial, final = 0.0161026 6.71113e-06 Force max component initial, final = 0.0130994 5.19036e-06 Final line search alpha, max atom move = 1 5.19036e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.262 | 13.262 | 13.262 | 0.0 | 93.69 Neigh | 0.0488 | 0.0488 | 0.0488 | 0.0 | 0.34 Comm | 0.23029 | 0.23029 | 0.23029 | 0.0 | 1.63 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.01 Other | | 0.6125 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74766 ave 74766 max 74766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74766 Ave neighs/atom = 644.534 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 : 1350113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350113 -214.65233 -214.65233 -5.8734849 19.025171 -1.2539995 -35.391626 -214.65233 0 1350200 -214.65242 -214.65242 -0.18536575 -1.816187 -0.49059965 1.7506894 -214.65242 0 1350300 -214.65243 -214.65243 -0.16297302 -0.32982917 -0.53984741 0.38075752 -214.65243 0 1350400 -214.65243 -214.65243 0.12917757 0.0064168723 0.11343043 0.2676854 -214.65243 0 1350500 -214.65243 -214.65243 0.022873492 0.012305322 0.051095528 0.0052196259 -214.65243 0 1350600 -214.65243 -214.65243 0.0021709959 0.041412112 0.002750933 -0.037650057 -214.65243 0 1350700 -214.65243 -214.65243 0.00022868957 0.00022814264 0.00027125454 0.00018667152 -214.65243 0 1350800 -214.65243 -214.65243 -5.5948073e-06 6.8132054e-05 -2.2365763e-05 -6.2550713e-05 -214.65243 0 1350900 -214.65243 -214.65243 1.5051017e-06 1.8296218e-06 1.1878646e-06 1.4978187e-06 -214.65243 0 1351000 -214.65243 -214.65243 2.2444297e-09 -9.0361939e-10 3.8594509e-09 3.7774577e-09 -214.65243 0 1351100 -214.65243 -214.65243 9.1019563e-10 -1.3939146e-09 3.0478737e-09 1.0766278e-09 -214.65243 0 1351200 -214.65243 -214.65243 -1.6153772e-10 -2.0814586e-10 -9.5986967e-11 -1.8048033e-10 -214.65243 0 Loop time of 44.038 on 1 procs for 1087 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.652327797 -214.652426533 -214.652426533 Force two-norm initial, final = 0.127508 1.19714e-12 Force max component initial, final = 0.110336 6.4884e-13 Final line search alpha, max atom move = 1 6.4884e-13 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.186 | 41.186 | 41.186 | 0.0 | 93.52 Neigh | 0.36998 | 0.36998 | 0.36998 | 0.0 | 0.84 Comm | 0.73475 | 0.73475 | 0.73475 | 0.0 | 1.67 Output | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.00 Modify | 0.02326 | 0.02326 | 0.02326 | 0.0 | 0.05 Other | | 1.723 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 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 : 1351200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351200 -214.6782 -214.6782 -11.587221 34.204443 -2.7624855 -66.20362 -214.6782 0 1351300 -214.67852 -214.67852 -1.8424731 -3.4880701 -0.0047854108 -2.0345637 -214.67852 0 1351400 -214.67853 -214.67853 -0.082948385 0.012562398 -0.18620158 -0.075205968 -214.67853 0 1351500 -214.67853 -214.67853 -0.0065583676 -0.0021472821 -0.01006318 -0.0074646409 -214.67853 0 1351600 -214.67853 -214.67853 -0.0070281018 -0.0010152157 -0.0034181802 -0.01665091 -214.67853 0 1351700 -214.67853 -214.67853 -6.7238778e-06 -1.2821373e-05 7.8033304e-06 -1.515359e-05 -214.67853 0 1351800 -214.67853 -214.67853 -1.533917e-06 -3.8312663e-06 3.5213035e-07 -1.1226149e-06 -214.67853 0 1351808 -214.67853 -214.67853 -3.3583511e-07 8.8454166e-09 7.1262272e-08 -1.087613e-06 -214.67853 0 Loop time of 24.9068 on 1 procs for 608 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.67820204 -214.678527641 -214.678527641 Force two-norm initial, final = 0.236272 4.21666e-09 Force max component initial, final = 0.206384 3.39075e-09 Final line search alpha, max atom move = 1 3.39075e-09 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.257 | 23.257 | 23.257 | 0.0 | 93.38 Neigh | 0.43217 | 0.43217 | 0.43217 | 0.0 | 1.74 Comm | 0.37757 | 0.37757 | 0.37757 | 0.0 | 1.52 Output | 0.020763 | 0.020763 | 0.020763 | 0.0 | 0.08 Modify | 0.001616 | 0.001616 | 0.001616 | 0.0 | 0.01 Other | | 0.8175 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74802 ave 74802 max 74802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74802 Ave neighs/atom = 644.845 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 : 1351808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351808 -214.71519 -214.71519 -16.646028 48.150143 -4.1472139 -93.941013 -214.71519 0 1351900 -214.71582 -214.71582 0.56377914 -0.84476237 2.7680493 -0.23194957 -214.71582 0 1352000 -214.71585 -214.71585 -0.44329096 -1.2783646 -1.4831606 1.4316524 -214.71585 0 1352100 -214.71585 -214.71585 0.15473637 0.12815704 0.31569137 0.020360702 -214.71585 0 1352200 -214.71585 -214.71585 0.026411865 0.014016501 0.022874416 0.04234468 -214.71585 0 1352300 -214.71585 -214.71585 0.0033069278 -0.0092399541 0.001091404 0.018069334 -214.71585 0 1352400 -214.71585 -214.71585 -0.00067538966 -0.0021131976 -0.0044487857 0.0045358143 -214.71585 0 1352417 -214.71585 -214.71585 0.0030225265 0.0042717066 0.0030335899 0.0017622829 -214.71585 0 Loop time of 25.4193 on 1 procs for 609 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.715187522 -214.715847032 -214.715847032 Force two-norm initial, final = 0.334679 1.72432e-05 Force max component initial, final = 0.292826 1.33116e-05 Final line search alpha, max atom move = 1 1.33116e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.223 | 23.223 | 23.223 | 0.0 | 91.36 Neigh | 0.74192 | 0.74192 | 0.74192 | 0.0 | 2.92 Comm | 0.48379 | 0.48379 | 0.48379 | 0.0 | 1.90 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.022078 | 0.022078 | 0.022078 | 0.0 | 0.09 Other | | 0.9482 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74822 ave 74822 max 74822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74822 Ave neighs/atom = 645.017 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352417 -214.76218 -214.76218 -20.836266 59.752358 -4.6085539 -117.6526 -214.76218 0 1352500 -214.76321 -214.76321 2.5387931 3.2819851 5.4275519 -1.0931576 -214.76321 0 1352600 -214.76323 -214.76323 0.33381448 0.44048444 0.62601955 -0.065060558 -214.76323 0 1352700 -214.76324 -214.76324 0.01388442 0.25134421 -0.1175981 -0.092092851 -214.76324 0 1352800 -214.76324 -214.76324 -0.032911793 -0.081499889 -0.07135214 0.054116649 -214.76324 0 1352900 -214.76324 -214.76324 -0.0026793112 -0.0039918414 0.018999898 -0.02304599 -214.76324 0 1353000 -214.76324 -214.76324 -0.0016231962 -0.006939571 -0.014048693 0.016118675 -214.76324 0 1353081 -214.76324 -214.76324 -0.0034462454 0.0031451093 -0.0047219532 -0.0087618925 -214.76324 0 Loop time of 27.5573 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.762180851 -214.763237109 -214.763237109 Force two-norm initial, final = 0.418333 3.48065e-05 Force max component initial, final = 0.366689 2.73116e-05 Final line search alpha, max atom move = 1 2.73116e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.217 | 25.217 | 25.217 | 0.0 | 91.51 Neigh | 0.7331 | 0.7331 | 0.7331 | 0.0 | 2.66 Comm | 0.54271 | 0.54271 | 0.54271 | 0.0 | 1.97 Output | 0.020743 | 0.020743 | 0.020743 | 0.0 | 0.08 Modify | 0.01806 | 0.01806 | 0.01806 | 0.0 | 0.07 Other | | 1.026 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353081 -214.81757 -214.81757 -24.739614 67.815283 -4.3156661 -137.71846 -214.81757 0 1353100 -214.81887 -214.81887 -5.7817396 -19.248224 7.7285933 -5.8255883 -214.81887 0 1353200 -214.81902 -214.81902 -0.25995497 -0.49017735 1.7453792 -2.0350667 -214.81902 0 1353300 -214.81903 -214.81903 -0.065980223 0.025693124 -0.35364356 0.13000976 -214.81903 0 1353400 -214.81903 -214.81903 0.37609816 0.77948072 0.04807483 0.30073894 -214.81903 0 1353500 -214.81903 -214.81903 -0.16799099 -0.14469733 -0.24454554 -0.11473011 -214.81903 0 1353600 -214.81903 -214.81903 -0.031750509 -0.057620624 -0.025909777 -0.011721127 -214.81903 0 1353700 -214.81903 -214.81903 -0.0054932051 -0.022639254 -0.0087115623 0.0148712 -214.81903 0 1353800 -214.81903 -214.81903 4.7798187e-05 -0.00025159467 -2.1033169e-05 0.0004160224 -214.81903 0 1353900 -214.81903 -214.81903 3.5875177e-08 -6.5743942e-07 6.5145644e-07 1.1360851e-07 -214.81903 0 1354000 -214.81903 -214.81903 8.3199348e-09 1.128919e-09 -1.5621668e-08 3.9452553e-08 -214.81903 0 1354055 -214.81903 -214.81903 -2.2100507e-09 -9.0011078e-09 -3.8893439e-09 6.2602996e-09 -214.81903 0 Loop time of 40.3156 on 1 procs for 974 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.817570863 -214.81903469 -214.81903469 Force two-norm initial, final = 0.486564 3.88965e-11 Force max component initial, final = 0.429158 2.8037e-11 Final line search alpha, max atom move = 1 2.8037e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.162 | 37.162 | 37.162 | 0.0 | 92.18 Neigh | 0.88689 | 0.88689 | 0.88689 | 0.0 | 2.20 Comm | 0.72769 | 0.72769 | 0.72769 | 0.0 | 1.80 Output | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.00 Modify | 0.0027187 | 0.0027187 | 0.0027187 | 0.0 | 0.01 Other | | 1.536 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354055 -214.87921 -214.87921 -26.628004 73.631445 -3.485553 -150.0299 -214.87921 0 1354100 -214.88088 -214.88088 -1.1446502 -0.96310265 -3.8592593 1.3884115 -214.88088 0 1354200 -214.881 -214.881 -0.21821714 1.4676646 -2.2530978 0.1307818 -214.881 0 1354300 -214.881 -214.881 -0.1286681 0.33934045 -0.33488815 -0.39045661 -214.881 0 1354400 -214.881 -214.881 0.22524471 0.19938257 0.42247283 0.053878708 -214.881 0 1354500 -214.881 -214.881 0.085016301 0.24750055 0.065917794 -0.058369436 -214.881 0 1354600 -214.881 -214.881 0.0062432036 0.027153264 -0.011426039 0.0030023858 -214.881 0 1354700 -214.881 -214.881 0.0016080413 0.0094822487 0.0018322332 -0.006490358 -214.881 0 1354800 -214.881 -214.881 0.0015274784 0.0026626157 0.0024650835 -0.00054526407 -214.881 0 1354900 -214.881 -214.881 -0.00032592531 -0.0008531996 -0.00047209311 0.00034751679 -214.881 0 1355000 -214.881 -214.881 0.00039397256 0.00062477262 0.00068974236 -0.0001325973 -214.881 0 1355100 -214.881 -214.881 -0.00034227047 -0.00038614133 -0.00081513787 0.00017446777 -214.881 0 1355200 -214.881 -214.881 0.00014903039 0.00034594859 0.00034903763 -0.00024789506 -214.881 0 1355229 -214.881 -214.881 -6.8570992e-06 -6.5782337e-05 -3.8186963e-05 8.3398002e-05 -214.881 0 Loop time of 48.4245 on 1 procs for 1174 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.879205888 -214.881001488 -214.881001488 Force two-norm initial, final = 0.529752 4.10318e-07 Force max component initial, final = 0.467433 2.59881e-07 Final line search alpha, max atom move = 1 2.59881e-07 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.154 | 44.154 | 44.154 | 0.0 | 91.18 Neigh | 1.2512 | 1.2512 | 1.2512 | 0.0 | 2.58 Comm | 0.82358 | 0.82358 | 0.82358 | 0.0 | 1.70 Output | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.00 Modify | 0.02366 | 0.02366 | 0.02366 | 0.0 | 0.05 Other | | 2.172 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355229 -214.94424 -214.94424 -27.750055 74.485678 -1.8719818 -155.86386 -214.94424 0 1355300 -214.94612 -214.94612 -1.7075618 -5.0852925 -2.499289 2.4618959 -214.94612 0 1355400 -214.94622 -214.94622 -2.1555318 -1.3195746 -2.8662264 -2.2807944 -214.94622 0 1355500 -214.94623 -214.94623 -0.61896723 0.36694325 1.0789992 -3.3028442 -214.94623 0 1355600 -214.94623 -214.94623 -0.10011441 0.31864647 -0.4652492 -0.1537405 -214.94623 0 1355700 -214.94623 -214.94623 0.11407308 0.16266337 0.056906828 0.12264905 -214.94623 0 1355795 -214.94623 -214.94623 -0.0014435997 -0.0015531795 -0.0015059744 -0.0012716452 -214.94623 0 Loop time of 24.8629 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.944238711 -214.946232816 -214.946232816 Force two-norm initial, final = 0.547628 1.04567e-05 Force max component initial, final = 0.48551 4.83562e-06 Final line search alpha, max atom move = 1 4.83562e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.727 | 21.727 | 21.727 | 0.0 | 87.39 Neigh | 1.8759 | 1.8759 | 1.8759 | 0.0 | 7.55 Comm | 0.36525 | 0.36525 | 0.36525 | 0.0 | 1.47 Output | 0.020571 | 0.020571 | 0.020571 | 0.0 | 0.08 Modify | 0.0015669 | 0.0015669 | 0.0015669 | 0.0 | 0.01 Other | | 0.8726 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 Neighbor list builds = 162 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355795 -215.00923 -215.00923 -27.315794 70.516662 0.91888329 -153.38293 -215.00923 0 1355800 -215.01044 -215.01044 -30.056044 20.985264 -74.723384 -36.430011 -215.01044 0 1355900 -215.0112 -215.0112 0.11620329 -0.24337971 0.73834301 -0.14635343 -215.0112 0 1356000 -215.01121 -215.01121 -0.11037393 -0.15708217 -0.31650871 0.1424691 -215.01121 0 1356100 -215.01121 -215.01121 -0.096756729 -0.21640732 0.22833343 -0.30219631 -215.01121 0 1356200 -215.01121 -215.01121 -0.18398556 -0.422506 0.26551784 -0.39496853 -215.01121 0 1356300 -215.01121 -215.01121 -0.047450046 0.040629137 -0.13489672 -0.048082556 -215.01121 0 1356400 -215.01121 -215.01121 -0.031429827 -0.065434288 -0.037359718 0.0085045238 -215.01121 0 1356500 -215.01121 -215.01121 -0.00010956745 -0.00011658557 -0.00010217493 -0.00010994187 -215.01121 0 1356600 -215.01121 -215.01121 -6.9619699e-06 -8.3627302e-06 -7.5886624e-06 -4.9345171e-06 -215.01121 0 1356700 -215.01121 -215.01121 1.2575561e-09 3.1527683e-08 -1.0921072e-07 8.1455702e-08 -215.01121 0 1356800 -215.01121 -215.01121 -3.2585687e-09 -5.8626502e-09 -1.0539987e-09 -2.8590571e-09 -215.01121 0 1356900 -215.01121 -215.01121 -2.4912266e-09 1.5031988e-09 -4.8699084e-09 -4.1069701e-09 -215.01121 0 1357000 -215.01121 -215.01121 -2.4588775e-10 -8.6836425e-10 -1.4012316e-09 1.5319326e-09 -215.01121 0 1357018 -215.01121 -215.01121 3.1283014e-10 3.3955892e-10 2.4379379e-10 3.5513772e-10 -215.01121 0 Loop time of 50.1959 on 1 procs for 1223 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.009228149 -215.011209633 -215.011209633 Force two-norm initial, final = 0.535316 2.15683e-12 Force max component initial, final = 0.477681 1.10624e-12 Final line search alpha, max atom move = 1 1.10624e-12 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.582 | 46.582 | 46.582 | 0.0 | 92.80 Neigh | 0.76563 | 0.76563 | 0.76563 | 0.0 | 1.53 Comm | 0.68677 | 0.68677 | 0.68677 | 0.0 | 1.37 Output | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.00 Modify | 0.044137 | 0.044137 | 0.044137 | 0.0 | 0.09 Other | | 2.116 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357018 -215.07012 -215.07012 -26.008182 60.562093 4.1047779 -142.69142 -215.07012 0 1357100 -215.07179 -215.07179 -2.1990929 -4.5286595 0.30466905 -2.3732882 -215.07179 0 1357200 -215.07186 -215.07186 0.66666827 0.98376675 0.68967189 0.32656617 -215.07186 0 1357300 -215.07187 -215.07187 0.13854304 0.097072888 -0.14920659 0.46776283 -215.07187 0 1357400 -215.07187 -215.07187 -0.079369324 -0.098111416 -0.11425216 -0.025744396 -215.07187 0 1357500 -215.07187 -215.07187 0.0063052647 0.066887603 -0.10632522 0.058353413 -215.07187 0 1357600 -215.07187 -215.07187 0.0012847895 0.0016527458 0.00065627932 0.0015453434 -215.07187 0 1357700 -215.07187 -215.07187 6.8783336e-06 6.8054262e-05 -0.0001005228 5.3103536e-05 -215.07187 0 1357800 -215.07187 -215.07187 -2.1428274e-08 -1.5643305e-07 1.1267305e-07 -2.0524818e-08 -215.07187 0 1357900 -215.07187 -215.07187 2.4737636e-09 -2.1466008e-09 8.2395931e-09 1.3282985e-09 -215.07187 0 1357914 -215.07187 -215.07187 7.7993783e-10 1.0017082e-09 1.851263e-09 -5.1315773e-10 -215.07187 0 Loop time of 37.4956 on 1 procs for 896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.070124486 -215.071866689 -215.071866689 Force two-norm initial, final = 0.491884 8.65647e-12 Force max component initial, final = 0.444296 5.76356e-12 Final line search alpha, max atom move = 1 5.76356e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.858 | 33.858 | 33.858 | 0.0 | 90.30 Neigh | 1.2314 | 1.2314 | 1.2314 | 0.0 | 3.28 Comm | 0.7538 | 0.7538 | 0.7538 | 0.0 | 2.01 Output | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.00 Modify | 0.0024548 | 0.0024548 | 0.0024548 | 0.0 | 0.01 Other | | 1.65 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357914 -215.12264 -215.12264 -21.585485 46.165162 9.66061 -120.58223 -215.12264 0 1358000 -215.1239 -215.1239 0.26353381 -0.65775746 0.59250695 0.85585195 -215.1239 0 1358100 -215.12393 -215.12393 -0.58437522 -0.38337618 -0.96364842 -0.40610107 -215.12393 0 1358200 -215.12393 -215.12393 -0.59804678 -0.94176479 -0.45388362 -0.39849195 -215.12393 0 1358300 -215.12393 -215.12393 0.061520424 0.30721698 0.01040585 -0.13306156 -215.12393 0 1358400 -215.12393 -215.12393 0.0033806204 -0.033661568 0.029379579 0.014423851 -215.12393 0 1358500 -215.12393 -215.12393 0.00017413498 0.00066268015 -0.00013009225 -1.018295e-05 -215.12393 0 1358600 -215.12393 -215.12393 0.00012257399 2.994909e-05 0.00017102596 0.00016674694 -215.12393 0 1358667 -215.12393 -215.12393 -2.7880871e-05 -7.5677516e-05 -7.4047711e-05 6.6082615e-05 -215.12393 0 Loop time of 31.3306 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.122644953 -215.1239308 -215.1239308 Force two-norm initial, final = 0.411077 4.29476e-07 Force max component initial, final = 0.375385 2.35505e-07 Final line search alpha, max atom move = 1 2.35505e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.851 | 28.851 | 28.851 | 0.0 | 92.09 Neigh | 0.86418 | 0.86418 | 0.86418 | 0.0 | 2.76 Comm | 0.39132 | 0.39132 | 0.39132 | 0.0 | 1.25 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.022491 | 0.022491 | 0.022491 | 0.0 | 0.07 Other | | 1.201 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 1358667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358667 -215.16268 -215.16268 -16.130362 26.577395 15.78964 -90.758122 -215.16268 0 1358700 -215.16332 -215.16332 -7.6746777 -10.865054 -6.961635 -5.1973442 -215.16332 0 1358800 -215.16342 -215.16342 0.036829136 0.0095708476 0.1663123 -0.065395737 -215.16342 0 1358900 -215.16342 -215.16342 0.13110706 0.081124488 -0.038648361 0.35084504 -215.16342 0 1359000 -215.16342 -215.16342 0.29904432 0.67427807 0.11352716 0.10932772 -215.16342 0 1359100 -215.16342 -215.16342 -0.0044143506 -0.0081064346 0.00092559998 -0.0060622172 -215.16342 0 1359200 -215.16342 -215.16342 -0.0021960544 -0.0033054436 -0.0020460478 -0.0012366717 -215.16342 0 1359224 -215.16342 -215.16342 -0.00066247746 -0.00098843518 -0.00077409599 -0.00022490122 -215.16342 0 Loop time of 23.5178 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.162678866 -215.163422589 -215.163422589 Force two-norm initial, final = 0.304701 5.6863e-06 Force max component initial, final = 0.282497 3.07589e-06 Final line search alpha, max atom move = 1 3.07589e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.159 | 21.159 | 21.159 | 0.0 | 89.97 Neigh | 0.85008 | 0.85008 | 0.85008 | 0.0 | 3.61 Comm | 0.44384 | 0.44384 | 0.44384 | 0.0 | 1.89 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.017841 | 0.017841 | 0.017841 | 0.0 | 0.08 Other | | 1.047 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359224 -215.18702 -215.18702 -9.6409611 3.6473291 21.875042 -54.445255 -215.18702 0 1359300 -215.18728 -215.18728 -1.2808788 -0.58695749 -1.1364231 -2.1192558 -215.18728 0 1359400 -215.18729 -215.18729 0.070952463 0.0069519526 0.043345183 0.16256026 -215.18729 0 1359500 -215.1873 -215.1873 -0.017746825 -0.30160174 -0.22585725 0.47421851 -215.1873 0 1359600 -215.1873 -215.1873 -0.039962937 -0.12963104 0.11591592 -0.1061737 -215.1873 0 1359700 -215.1873 -215.1873 -0.018000675 -0.026056596 -0.0079744107 -0.019971018 -215.1873 0 1359800 -215.1873 -215.1873 -0.00042284949 -0.00048633171 -0.00045813064 -0.00032408613 -215.1873 0 1359900 -215.1873 -215.1873 -0.00011694034 -6.5722547e-05 -0.00017617728 -0.00010892121 -215.1873 0 1359980 -215.1873 -215.1873 -2.7699457e-07 -5.057549e-07 -3.8886485e-07 6.3636049e-08 -215.1873 0 Loop time of 31.6794 on 1 procs for 756 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.187017631 -215.187295599 -215.187295599 Force two-norm initial, final = 0.186821 2.19594e-08 Force max component initial, final = 0.16945 4.92169e-09 Final line search alpha, max atom move = 1 4.92169e-09 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.661 | 28.661 | 28.661 | 0.0 | 90.47 Neigh | 1.1104 | 1.1104 | 1.1104 | 0.0 | 3.51 Comm | 0.67532 | 0.67532 | 0.67532 | 0.0 | 2.13 Output | 0.020854 | 0.020854 | 0.020854 | 0.0 | 0.07 Modify | 0.034708 | 0.034708 | 0.034708 | 0.0 | 0.11 Other | | 1.177 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 90 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359980 -215.19405 -215.19405 -3.0131407 -21.090813 27.701545 -15.650154 -215.19405 0 1360000 -215.19409 -215.19409 0.41983197 1.0914451 0.41124259 -0.24319178 -215.19409 0 1360100 -215.19409 -215.19409 -0.057764205 -0.026083575 -0.24415184 0.096942794 -215.19409 0 1360200 -215.19409 -215.19409 -0.15988915 -0.0031561508 -0.21903272 -0.25747859 -215.19409 0 1360300 -215.19409 -215.19409 -0.041668526 -0.054841376 -0.016750324 -0.053413878 -215.19409 0 1360400 -215.19409 -215.19409 0.00029447181 0.0012707411 -0.00064731778 0.00025999209 -215.19409 0 1360500 -215.19409 -215.19409 -4.9323715e-05 0.00046167663 -0.00027353385 -0.00033611393 -215.19409 0 1360600 -215.19409 -215.19409 6.2056801e-07 3.4411963e-06 -8.6573731e-07 -7.1375495e-07 -215.19409 0 1360700 -215.19409 -215.19409 8.3512744e-09 -3.0030934e-08 9.0904054e-09 4.5994352e-08 -215.19409 0 1360782 -215.19409 -215.19409 -4.7408615e-09 -2.9555827e-08 2.4045038e-08 -8.7117957e-09 -215.19409 0 Loop time of 32.5439 on 1 procs for 802 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.194051086 -215.194091418 -215.194091418 Force two-norm initial, final = 0.119497 1.22987e-10 Force max component initial, final = 0.0862101 9.19875e-11 Final line search alpha, max atom move = 1 9.19875e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.445 | 30.445 | 30.445 | 0.0 | 93.55 Neigh | 0.21239 | 0.21239 | 0.21239 | 0.0 | 0.65 Comm | 0.66578 | 0.66578 | 0.66578 | 0.0 | 2.05 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.00 Modify | 0.002156 | 0.002156 | 0.002156 | 0.0 | 0.01 Other | | 1.218 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 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 : 1360782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360782 -215.18416 -215.18416 3.9523781 -44.155975 32.743857 23.269252 -215.18416 0 1360800 -215.18423 -215.18423 -1.4741102 -2.4647223 -1.7100185 -0.24758977 -215.18423 0 1360900 -215.18423 -215.18423 -0.14043847 -0.31654085 0.2542839 -0.35905846 -215.18423 0 1361000 -215.18424 -215.18424 -0.35122234 -0.60851271 -0.76467523 0.31952093 -215.18424 0 1361100 -215.18424 -215.18424 0.030818431 -0.10691097 -0.049141174 0.24850744 -215.18424 0 1361200 -215.18424 -215.18424 -0.04278775 -0.0054102366 -0.064711754 -0.05824126 -215.18424 0 1361300 -215.18424 -215.18424 -0.04863393 -0.050547845 -0.024258263 -0.071095683 -215.18424 0 1361400 -215.18424 -215.18424 -0.027364067 -0.0018614236 -0.054565243 -0.025665533 -215.18424 0 1361500 -215.18424 -215.18424 -0.004483255 -0.0040400258 -0.0043248522 -0.0050848869 -215.18424 0 1361600 -215.18424 -215.18424 -1.6276009e-05 -4.7047138e-05 -1.5964989e-05 1.4184101e-05 -215.18424 0 1361700 -215.18424 -215.18424 -9.0314907e-06 -1.4262198e-05 -4.8195824e-06 -8.0126917e-06 -215.18424 0 1361800 -215.18424 -215.18424 -2.8758423e-10 -1.3860561e-10 -1.7938327e-09 1.0696857e-09 -215.18424 0 1361899 -215.18424 -215.18424 2.2991201e-09 2.935832e-09 1.4903726e-09 2.4711558e-09 -215.18424 0 Loop time of 45.2632 on 1 procs for 1117 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.184157562 -215.184237573 -215.184237573 Force two-norm initial, final = 0.186583 2.10924e-11 Force max component initial, final = 0.137415 9.13851e-12 Final line search alpha, max atom move = 1 9.13851e-12 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.592 | 42.592 | 42.592 | 0.0 | 94.10 Neigh | 0.22032 | 0.22032 | 0.22032 | 0.0 | 0.49 Comm | 0.67554 | 0.67554 | 0.67554 | 0.0 | 1.49 Output | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.00 Modify | 0.023353 | 0.023353 | 0.023353 | 0.0 | 0.05 Other | | 1.751 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 1361899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361899 -215.15961 -215.15961 10.322829 -63.097448 36.272054 57.79388 -215.15961 0 1361900 -215.15966 -215.15966 -10.198852 -12.861446 1.0818925 -18.817002 -215.15966 0 1362000 -215.15994 -215.15994 0.21090809 0.99496144 -0.76984607 0.40760891 -215.15994 0 1362100 -215.15995 -215.15995 -0.1566001 -0.16229844 -0.12890977 -0.17859209 -215.15995 0 1362200 -215.15995 -215.15995 -0.00040251661 -0.0061415659 -0.07970815 0.084642166 -215.15995 0 1362300 -215.15995 -215.15995 0.0002503499 0.010168067 -0.0088394763 -0.0005775414 -215.15995 0 1362400 -215.15995 -215.15995 1.7562148e-06 1.7672592e-06 9.5505127e-07 2.546334e-06 -215.15995 0 1362500 -215.15995 -215.15995 -9.1054216e-09 -3.5140437e-08 2.0830172e-08 -1.3006e-08 -215.15995 0 1362591 -215.15995 -215.15995 3.1705575e-09 -2.472512e-09 5.5972909e-09 6.3868935e-09 -215.15995 0 Loop time of 28.3334 on 1 procs for 692 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.159611828 -215.15994577 -215.15994577 Force two-norm initial, final = 0.291913 2.90296e-11 Force max component initial, final = 0.196367 1.98748e-11 Final line search alpha, max atom move = 1 1.98748e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.206 | 26.206 | 26.206 | 0.0 | 92.49 Neigh | 0.41875 | 0.41875 | 0.41875 | 0.0 | 1.48 Comm | 0.5081 | 0.5081 | 0.5081 | 0.0 | 1.79 Output | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.00 Modify | 0.022161 | 0.022161 | 0.022161 | 0.0 | 0.08 Other | | 1.178 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 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 : 1362591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362591 -215.12407 -215.12407 15.174557 -76.576705 37.614625 84.485752 -215.12407 0 1362600 -215.12455 -215.12455 -28.383205 -51.203415 -3.5917143 -30.354487 -215.12455 0 1362700 -215.12471 -215.12471 0.55931827 0.35729929 -0.21015873 1.5308143 -215.12471 0 1362800 -215.12472 -215.12472 0.17366014 0.074356357 0.22566988 0.22095419 -215.12472 0 1362900 -215.12472 -215.12472 -0.020585913 -0.0053148565 -0.28273282 0.22628993 -215.12472 0 1363000 -215.12472 -215.12472 -0.0057067695 0.019807889 0.0020691734 -0.038997371 -215.12472 0 1363100 -215.12472 -215.12472 0.021026965 0.022156615 0.068318547 -0.027394267 -215.12472 0 1363200 -215.12472 -215.12472 -0.0050912215 -0.011192555 -0.0053192172 0.0012381075 -215.12472 0 1363300 -215.12472 -215.12472 -0.00064894912 0.0013766384 -0.0027335654 -0.00058992033 -215.12472 0 1363400 -215.12472 -215.12472 -8.2583876e-07 1.7826898e-07 -1.8745015e-06 -7.8128378e-07 -215.12472 0 1363500 -215.12472 -215.12472 4.0898186e-09 1.7923821e-09 1.4523451e-09 9.0247286e-09 -215.12472 0 1363600 -215.12472 -215.12472 -1.0251055e-08 -1.7249444e-08 -4.9107883e-09 -8.5929343e-09 -215.12472 0 1363692 -215.12472 -215.12472 -2.226449e-09 -7.3853904e-09 -4.0822986e-09 4.788342e-09 -215.12472 0 Loop time of 45.9216 on 1 procs for 1101 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.124066167 -215.124723813 -215.124723813 Force two-norm initial, final = 0.378019 3.31153e-11 Force max component initial, final = 0.262948 2.29957e-11 Final line search alpha, max atom move = 1 2.29957e-11 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.039 | 42.039 | 42.039 | 0.0 | 91.55 Neigh | 1.3779 | 1.3779 | 1.3779 | 0.0 | 3.00 Comm | 0.92297 | 0.92297 | 0.92297 | 0.0 | 2.01 Output | 0.020989 | 0.020989 | 0.020989 | 0.0 | 0.05 Modify | 0.0029845 | 0.0029845 | 0.0029845 | 0.0 | 0.01 Other | | 1.557 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363692 -215.0818 -215.0818 18.513647 -84.692855 38.002072 102.23173 -215.0818 0 1363700 -215.08241 -215.08241 18.675981 -6.5997835 43.358087 19.269638 -215.08241 0 1363800 -215.08269 -215.08269 -1.2284831 -1.6181305 -0.92836289 -1.138956 -215.08269 0 1363900 -215.08271 -215.08271 0.26048382 -0.93992791 -0.62215428 2.3435336 -215.08271 0 1364000 -215.08271 -215.08271 -0.28621896 -0.0096294833 -0.72179144 -0.12723595 -215.08271 0 1364100 -215.08271 -215.08271 0.14993872 0.17717783 0.12429315 0.14834516 -215.08271 0 1364200 -215.08271 -215.08271 -0.002493957 -0.0091274113 0.0015581345 8.7405827e-05 -215.08271 0 1364300 -215.08271 -215.08271 -0.00015604691 -0.001059851 0.00077510534 -0.00018339512 -215.08271 0 1364400 -215.08271 -215.08271 -0.00014017837 0.00097008511 -9.5506205e-05 -0.001295114 -215.08271 0 1364500 -215.08271 -215.08271 7.6583809e-07 1.5940182e-06 7.1714635e-08 6.317814e-07 -215.08271 0 1364600 -215.08271 -215.08271 2.0978039e-08 -7.9545939e-08 -1.6617289e-08 1.5909735e-07 -215.08271 0 1364611 -215.08271 -215.08271 -9.5330311e-08 -4.9442398e-07 -3.9870197e-07 6.0713502e-07 -215.08271 0 Loop time of 38.4113 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 = -215.08179524 -215.082709258 -215.082709258 Force two-norm initial, final = 0.435186 2.97399e-09 Force max component initial, final = 0.31821 1.88949e-09 Final line search alpha, max atom move = 1 1.88949e-09 Iterations, force evaluations = 919 1837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.821 | 34.821 | 34.821 | 0.0 | 90.65 Neigh | 1.1322 | 1.1322 | 1.1322 | 0.0 | 2.95 Comm | 0.88182 | 0.88182 | 0.88182 | 0.0 | 2.30 Output | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.00 Modify | 0.043265 | 0.043265 | 0.043265 | 0.0 | 0.11 Other | | 1.532 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74698 ave 74698 max 74698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74698 Ave neighs/atom = 643.948 Neighbor list builds = 101 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364611 -215.03701 -215.03701 20.030632 -85.402897 36.259866 109.23493 -215.03701 0 1364700 -215.03802 -215.03802 1.0497873 7.2623621 2.113487 -6.2264871 -215.03802 0 1364800 -215.03803 -215.03803 0.033246321 -0.15199957 -0.15916473 0.41090326 -215.03803 0 1364900 -215.03803 -215.03803 0.035174071 0.024148472 0.11188381 -0.030510067 -215.03803 0 1365000 -215.03803 -215.03803 -0.13063414 -0.011910879 -0.1874577 -0.19253386 -215.03803 0 1365087 -215.03803 -215.03803 0.0019813576 0.011027975 -0.015708335 0.010624432 -215.03803 0 Loop time of 20.2097 on 1 procs for 476 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.037011906 -215.038026858 -215.038026858 Force two-norm initial, final = 0.45202 6.92195e-05 Force max component initial, final = 0.34005 4.88978e-05 Final line search alpha, max atom move = 1 4.88978e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.336 | 18.336 | 18.336 | 0.0 | 90.73 Neigh | 0.99719 | 0.99719 | 0.99719 | 0.0 | 4.93 Comm | 0.27938 | 0.27938 | 0.27938 | 0.0 | 1.38 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0012782 | 0.0012782 | 0.0012782 | 0.0 | 0.01 Other | | 0.596 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 Neighbor list builds = 86 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365087 -214.99351 -214.99351 19.31387 -81.798109 32.53892 107.2008 -214.99351 0 1365100 -214.99426 -214.99426 5.8369801 18.517048 6.5374263 -7.5435338 -214.99426 0 1365200 -214.99446 -214.99446 -0.42997725 -0.75844832 -0.20621 -0.32527343 -214.99446 0 1365300 -214.99446 -214.99446 -0.00081203925 -0.017276961 0.074001418 -0.059160575 -214.99446 0 1365400 -214.99446 -214.99446 0.00051109111 -0.00033552402 0.00049815633 0.001370641 -214.99446 0 1365500 -214.99446 -214.99446 0.00088259241 0.0009294212 0.00089652603 0.00082182999 -214.99446 0 1365600 -214.99446 -214.99446 -1.2235111e-06 7.5965367e-06 -7.0577193e-06 -4.2093508e-06 -214.99446 0 1365671 -214.99446 -214.99446 -2.2087505e-06 -1.3064476e-06 -4.6835175e-06 -6.3628627e-07 -214.99446 0 Loop time of 24.308 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.993512228 -214.994464913 -214.994464913 Force two-norm initial, final = 0.437644 1.83285e-08 Force max component initial, final = 0.333763 1.45814e-08 Final line search alpha, max atom move = 1 1.45814e-08 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.303 | 22.303 | 22.303 | 0.0 | 91.75 Neigh | 0.7446 | 0.7446 | 0.7446 | 0.0 | 3.06 Comm | 0.41102 | 0.41102 | 0.41102 | 0.0 | 1.69 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.00 Modify | 0.0015821 | 0.0015821 | 0.0015821 | 0.0 | 0.01 Other | | 0.8472 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74690 ave 74690 max 74690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74690 Ave neighs/atom = 643.879 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365671 -214.95441 -214.95441 17.202562 -72.586383 27.704973 96.489095 -214.95441 0 1365700 -214.9551 -214.9551 -2.7182673 -2.7256947 -2.1862865 -3.2428206 -214.9551 0 1365800 -214.95517 -214.95517 -0.41981379 -0.38900119 -0.87748726 0.0070470786 -214.95517 0 1365900 -214.95517 -214.95517 -0.14709884 -0.2174906 -0.063029806 -0.1607761 -214.95517 0 1366000 -214.95517 -214.95517 -0.053125175 -0.080745214 -0.03998973 -0.038640582 -214.95517 0 1366100 -214.95517 -214.95517 -0.0027797538 -0.0096804091 -0.0019195608 0.0032607084 -214.95517 0 1366200 -214.95517 -214.95517 -0.00039709299 4.8422849e-05 -0.00050287303 -0.0007368288 -214.95517 0 1366288 -214.95517 -214.95517 -0.00029065479 -0.00030843465 -0.0014830552 0.00091952544 -214.95517 0 Loop time of 25.443 on 1 procs for 617 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.954407669 -214.955172326 -214.955172326 Force two-norm initial, final = 0.390991 5.57979e-06 Force max component initial, final = 0.300452 4.61792e-06 Final line search alpha, max atom move = 1 4.61792e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.493 | 23.493 | 23.493 | 0.0 | 92.34 Neigh | 0.60998 | 0.60998 | 0.60998 | 0.0 | 2.40 Comm | 0.38004 | 0.38004 | 0.38004 | 0.0 | 1.49 Output | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.00 Modify | 0.0016549 | 0.0016549 | 0.0016549 | 0.0 | 0.01 Other | | 0.9576 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74558 ave 74558 max 74558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74558 Ave neighs/atom = 642.741 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 : 1366288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366288 -214.92211 -214.92211 14.981671 -58.149313 22.105764 80.988563 -214.92211 0 1366300 -214.92252 -214.92252 -1.9231168 0.38912106 -6.9754657 0.81699419 -214.92252 0 1366400 -214.92263 -214.92263 0.50853501 -2.5867652 1.3012689 2.8111013 -214.92263 0 1366500 -214.92263 -214.92263 -0.17580567 -0.20304879 -0.71778052 0.39341229 -214.92263 0 1366600 -214.92264 -214.92264 0.42894588 -0.09688115 0.57642508 0.8072937 -214.92264 0 1366700 -214.92264 -214.92264 -0.010462518 -0.015782605 -0.0090159552 -0.0065889952 -214.92264 0 1366800 -214.92264 -214.92264 0.0052769747 -0.0030443518 0.0083150347 0.010560241 -214.92264 0 1366900 -214.92264 -214.92264 -0.00021075803 -0.00027595132 5.1877231e-06 -0.00036151049 -214.92264 0 1367000 -214.92264 -214.92264 5.3610833e-09 -1.4486218e-06 1.4856916e-06 -2.0986486e-08 -214.92264 0 1367100 -214.92264 -214.92264 -7.0265919e-09 -5.2594691e-09 -8.2470248e-09 -7.5732819e-09 -214.92264 0 1367200 -214.92264 -214.92264 -1.579394e-10 2.2312746e-09 -1.5635257e-08 1.2930164e-08 -214.92264 0 1367256 -214.92264 -214.92264 -5.249785e-10 5.3253844e-10 -6.6423138e-10 -1.4432426e-09 -214.92264 0 Loop time of 40.2179 on 1 procs for 968 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.922112792 -214.922637003 -214.922637003 Force two-norm initial, final = 0.322403 8.48291e-12 Force max component initial, final = 0.252216 4.49413e-12 Final line search alpha, max atom move = 1 4.49413e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.973 | 36.973 | 36.973 | 0.0 | 91.93 Neigh | 1.1706 | 1.1706 | 1.1706 | 0.0 | 2.91 Comm | 0.61277 | 0.61277 | 0.61277 | 0.0 | 1.52 Output | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.00 Modify | 0.023008 | 0.023008 | 0.023008 | 0.0 | 0.06 Other | | 1.438 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74686 ave 74686 max 74686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74686 Ave neighs/atom = 643.845 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367256 -214.8984 -214.8984 10.456237 -43.603475 15.883361 59.088825 -214.8984 0 1367300 -214.89867 -214.89867 -6.9104985 -5.8373227 -6.6190776 -8.2750954 -214.89867 0 1367400 -214.89868 -214.89868 -0.11616516 0.6968241 -0.66039237 -0.3849272 -214.89868 0 1367500 -214.89868 -214.89868 0.17953708 -0.075709151 0.44931122 0.16500917 -214.89868 0 1367600 -214.89868 -214.89868 -0.037974143 -0.026705132 -0.22559429 0.13837699 -214.89868 0 1367700 -214.89868 -214.89868 -0.0033375927 -0.052178956 0.03606674 0.0060994381 -214.89868 0 1367800 -214.89868 -214.89868 -0.00061561475 -0.00058640605 -0.00060390267 -0.00065653552 -214.89868 0 1367900 -214.89868 -214.89868 -4.2950469e-05 0.00035538526 -0.00023694083 -0.00024729584 -214.89868 0 1368000 -214.89868 -214.89868 1.4986701e-06 1.0389427e-05 -7.6609851e-06 1.767568e-06 -214.89868 0 1368100 -214.89868 -214.89868 1.429796e-08 5.2815559e-09 2.8214519e-08 9.3978058e-09 -214.89868 0 1368200 -214.89868 -214.89868 -1.5348995e-09 8.4910099e-09 4.6548242e-09 -1.7750533e-08 -214.89868 0 1368231 -214.89868 -214.89868 -5.8133526e-09 -2.033929e-08 -1.1682052e-08 1.4581285e-08 -214.89868 0 Loop time of 39.7173 on 1 procs for 975 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.898396553 -214.898679058 -214.898679058 Force two-norm initial, final = 0.237223 8.61858e-11 Force max component initial, final = 0.184035 6.3362e-11 Final line search alpha, max atom move = 1 6.3362e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.11 | 37.11 | 37.11 | 0.0 | 93.44 Neigh | 0.30921 | 0.30921 | 0.30921 | 0.0 | 0.78 Comm | 0.5852 | 0.5852 | 0.5852 | 0.0 | 1.47 Output | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.00 Modify | 0.0026414 | 0.0026414 | 0.0026414 | 0.0 | 0.01 Other | | 1.71 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 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 : 1368231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368231 -214.88442 -214.88442 6.1803816 -25.615384 9.0379289 35.1186 -214.88442 0 1368300 -214.88451 -214.88451 -0.52117353 -1.6356537 0.072733819 -0.00060069589 -214.88451 0 1368400 -214.88452 -214.88452 0.6907637 0.73536077 -0.057428174 1.3943585 -214.88452 0 1368500 -214.88452 -214.88452 0.052673075 -0.21655311 -0.076151605 0.45072394 -214.88452 0 1368600 -214.88452 -214.88452 0.079213643 0.11265722 0.011609596 0.11337411 -214.88452 0 1368700 -214.88452 -214.88452 0.11080164 0.15892235 0.17518446 -0.001701886 -214.88452 0 1368800 -214.88452 -214.88452 0.03927129 0.01360047 0.074052095 0.030161304 -214.88452 0 1368900 -214.88452 -214.88452 0.065598445 0.071597279 0.035899142 0.089298913 -214.88452 0 1369000 -214.88452 -214.88452 -0.0048449885 -0.012171967 0.0036500176 -0.006013016 -214.88452 0 1369100 -214.88452 -214.88452 -8.2383771e-06 -9.4537956e-06 -8.0220304e-06 -7.2393052e-06 -214.88452 0 1369200 -214.88452 -214.88452 5.8125471e-09 -7.9980275e-09 -2.7972826e-08 5.3408495e-08 -214.88452 0 1369300 -214.88452 -214.88452 1.6649785e-09 -5.4468517e-09 -3.123661e-09 1.3565448e-08 -214.88452 0 1369354 -214.88452 -214.88452 1.9295976e-09 1.5751111e-09 1.7377546e-09 2.475927e-09 -214.88452 0 Loop time of 45.5355 on 1 procs for 1123 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.884419843 -214.88452111 -214.88452111 Force two-norm initial, final = 0.140232 1.45458e-11 Force max component initial, final = 0.109387 7.71164e-12 Final line search alpha, max atom move = 1 7.71164e-12 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.521 | 42.521 | 42.521 | 0.0 | 93.38 Neigh | 0.41962 | 0.41962 | 0.41962 | 0.0 | 0.92 Comm | 0.67813 | 0.67813 | 0.67813 | 0.0 | 1.49 Output | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.00 Modify | 0.023432 | 0.023432 | 0.023432 | 0.0 | 0.05 Other | | 1.893 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 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 : 1369354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369354 -214.88083 -214.88083 1.6130807 -6.9143687 2.4455145 9.3080964 -214.88083 0 1369400 -214.88084 -214.88084 0.084787286 0.12249364 0.029354284 0.10251393 -214.88084 0 1369500 -214.88084 -214.88084 -0.11138279 -0.084544482 -0.16963644 -0.079967466 -214.88084 0 1369600 -214.88084 -214.88084 -0.0026706663 -0.0055209199 -0.0055937418 0.0031026629 -214.88084 0 1369700 -214.88084 -214.88084 -0.00017873927 -0.0013186837 0.0016137351 -0.00083126929 -214.88084 0 1369764 -214.88084 -214.88084 -2.4966069e-06 9.2429102e-06 -1.6768095e-05 3.5363905e-08 -214.88084 0 Loop time of 16.5909 on 1 procs for 410 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.880831772 -214.880842743 -214.880842743 Force two-norm initial, final = 0.037692 3.31655e-07 Force max component initial, final = 0.028994 7.20189e-08 Final line search alpha, max atom move = 1 7.20189e-08 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.432 | 15.432 | 15.432 | 0.0 | 93.01 Neigh | 0.09766 | 0.09766 | 0.09766 | 0.0 | 0.59 Comm | 0.22154 | 0.22154 | 0.22154 | 0.0 | 1.34 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0011232 | 0.0011232 | 0.0011232 | 0.0 | 0.01 Other | | 0.8386 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 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 : 1369764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369764 -214.88778 -214.88778 -3.3702569 11.989575 -4.6204354 -17.47991 -214.88778 0 1369800 -214.88781 -214.88781 -0.84901262 -2.0185372 -1.7910491 1.2625484 -214.88781 0 1369900 -214.88781 -214.88781 0.12610874 -0.026442096 0.22462866 0.18013966 -214.88781 0 1370000 -214.88781 -214.88781 0.16148182 0.046854931 0.28083519 0.15675533 -214.88781 0 1370100 -214.88781 -214.88781 0.045438412 0.0067519039 0.10945062 0.020112712 -214.88781 0 1370200 -214.88781 -214.88781 0.07741273 0.11740046 0.031623181 0.083214551 -214.88781 0 1370300 -214.88781 -214.88781 0.00013116982 -0.00092077141 0.00070388622 0.00061039464 -214.88781 0 1370400 -214.88781 -214.88781 -1.0023112e-05 -9.3277915e-05 1.9712431e-05 4.3496147e-05 -214.88781 0 1370500 -214.88781 -214.88781 1.6795122e-07 1.8838133e-07 1.4872441e-07 1.6674792e-07 -214.88781 0 1370600 -214.88781 -214.88781 3.5784774e-09 -4.3325909e-09 2.8314349e-08 -1.3246326e-08 -214.88781 0 1370700 -214.88781 -214.88781 -6.76144e-09 -8.2651648e-09 -7.375681e-09 -4.6434742e-09 -214.88781 0 1370706 -214.88781 -214.88781 -4.0650809e-10 -1.6282727e-09 -4.7714889e-09 5.1802374e-09 -214.88781 0 Loop time of 38.05 on 1 procs for 942 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.887784405 -214.887812256 -214.887812256 Force two-norm initial, final = 0.0686503 2.33624e-11 Force max component initial, final = 0.0544492 1.61365e-11 Final line search alpha, max atom move = 1 1.61365e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.728 | 35.728 | 35.728 | 0.0 | 93.90 Neigh | 0.17071 | 0.17071 | 0.17071 | 0.0 | 0.45 Comm | 0.74021 | 0.74021 | 0.74021 | 0.0 | 1.95 Output | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.00 Modify | 0.0025117 | 0.0025117 | 0.0025117 | 0.0 | 0.01 Other | | 1.408 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 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 : 1370706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370706 -214.90497 -214.90497 -7.4651465 30.585842 -11.064925 -41.916357 -214.90497 0 1370800 -214.90511 -214.90511 0.31516247 1.6942567 1.2921841 -2.0409534 -214.90511 0 1370900 -214.90511 -214.90511 0.18182624 -0.76077786 0.68290762 0.62334896 -214.90511 0 1371000 -214.90511 -214.90511 -0.12318871 -0.21405584 0.11692449 -0.27243477 -214.90511 0 1371100 -214.90511 -214.90511 -0.053033245 -0.0056979951 -0.075323971 -0.078077768 -214.90511 0 1371200 -214.90511 -214.90511 0.14165744 0.1955497 0.054087854 0.17533478 -214.90511 0 1371300 -214.90511 -214.90511 -0.013070972 -0.026777773 -0.049051038 0.036615896 -214.90511 0 1371400 -214.90511 -214.90511 -0.0022735633 -0.0029057891 -0.0019302045 -0.0019846962 -214.90511 0 1371500 -214.90511 -214.90511 -0.00020747986 0.00021904364 -0.00026688249 -0.00057460072 -214.90511 0 1371600 -214.90511 -214.90511 -1.7920754e-07 -1.4485676e-06 -5.6412291e-07 1.4750679e-06 -214.90511 0 1371700 -214.90511 -214.90511 5.8609999e-09 8.9821104e-08 -1.4944037e-08 -5.7294068e-08 -214.90511 0 1371769 -214.90511 -214.90511 -1.2097834e-09 -1.8560371e-08 1.073803e-08 4.1929907e-09 -214.90511 0 Loop time of 43.1758 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.904966562 -214.905112932 -214.905112932 Force two-norm initial, final = 0.167577 1.82426e-10 Force max component initial, final = 0.130565 5.78041e-11 Final line search alpha, max atom move = 1 5.78041e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.524 | 40.524 | 40.524 | 0.0 | 93.86 Neigh | 0.44724 | 0.44724 | 0.44724 | 0.0 | 1.04 Comm | 0.65523 | 0.65523 | 0.65523 | 0.0 | 1.52 Output | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.00 Modify | 0.0029964 | 0.0029964 | 0.0029964 | 0.0 | 0.01 Other | | 1.546 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74710 ave 74710 max 74710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74710 Ave neighs/atom = 644.052 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 : 1371769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371769 -214.93155 -214.93155 -11.646792 47.275933 -17.335747 -64.880563 -214.93155 0 1371800 -214.93187 -214.93187 -7.1063022 -12.695967 -3.2102567 -5.4126827 -214.93187 0 1371900 -214.9319 -214.9319 -0.16298934 -0.92763091 0.10202583 0.33663706 -214.9319 0 1372000 -214.9319 -214.9319 -0.1892893 -0.28033787 -0.13071343 -0.15681661 -214.9319 0 1372100 -214.9319 -214.9319 0.0033840271 0.0036752167 0.0017769591 0.0046999056 -214.9319 0 1372200 -214.9319 -214.9319 -1.5696692e-05 -1.0762109e-05 -8.1500096e-05 4.5172129e-05 -214.9319 0 1372226 -214.9319 -214.9319 -0.0001081936 -0.00010181848 -0.00011244573 -0.0001103166 -214.9319 0 Loop time of 19.0812 on 1 procs for 457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.931554116 -214.931900768 -214.931900768 Force two-norm initial, final = 0.259297 6.03676e-07 Force max component initial, final = 0.202084 3.50236e-07 Final line search alpha, max atom move = 1 3.50236e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.325 | 17.325 | 17.325 | 0.0 | 90.80 Neigh | 0.64142 | 0.64142 | 0.64142 | 0.0 | 3.36 Comm | 0.45701 | 0.45701 | 0.45701 | 0.0 | 2.40 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.00 Modify | 0.0012629 | 0.0012629 | 0.0012629 | 0.0 | 0.01 Other | | 0.656 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74518 ave 74518 max 74518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74518 Ave neighs/atom = 642.397 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372226 -214.96619 -214.96619 -15.019545 61.543497 -23.077776 -83.524355 -214.96619 0 1372300 -214.96674 -214.96674 1.1497239 0.070477895 3.9756474 -0.59695369 -214.96674 0 1372400 -214.96676 -214.96676 -0.35584793 -0.38829037 1.659053 -2.3383065 -214.96676 0 1372500 -214.96677 -214.96677 -0.21935636 -0.14828309 -1.1158774 0.60609139 -214.96677 0 1372600 -214.96677 -214.96677 -0.19296736 -0.15668233 -0.38269498 -0.039524764 -214.96677 0 1372700 -214.96677 -214.96677 -0.18387562 -0.23837946 0.12470611 -0.4379535 -214.96677 0 1372800 -214.96677 -214.96677 -0.0042730439 -0.0061415001 -0.0029127648 -0.0037648668 -214.96677 0 1372900 -214.96677 -214.96677 -0.00026518521 -0.0015072507 -0.00040028968 0.0011119848 -214.96677 0 1372932 -214.96677 -214.96677 0.00020862537 0.00019671843 0.00019350268 0.000235655 -214.96677 0 Loop time of 30.6156 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 = energy tolerance Energy initial, next-to-last, final = -214.966188744 -214.966772892 -214.966772892 Force two-norm initial, final = 0.33552 1.13562e-06 Force max component initial, final = 0.260132 7.34014e-07 Final line search alpha, max atom move = 1 7.34014e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.673 | 26.673 | 26.673 | 0.0 | 87.12 Neigh | 2.0115 | 2.0115 | 2.0115 | 0.0 | 6.57 Comm | 0.66097 | 0.66097 | 0.66097 | 0.0 | 2.16 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.00 Modify | 0.0019457 | 0.0019457 | 0.0019457 | 0.0 | 0.01 Other | | 1.268 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74578 ave 74578 max 74578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74578 Ave neighs/atom = 642.914 Neighbor list builds = 180 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372932 -215.0069 -215.0069 -17.798542 72.792365 -28.273663 -97.914329 -215.0069 0 1373000 -215.00766 -215.00766 -3.1566022 -2.5077533 -2.2972019 -4.6648512 -215.00766 0 1373100 -215.0077 -215.0077 5.4353055 3.2829844 5.7636643 7.2592678 -215.0077 0 1373200 -215.00771 -215.00771 -0.10429082 -0.12990153 0.15185978 -0.33483072 -215.00771 0 1373300 -215.00771 -215.00771 0.0089226968 0.010299748 0.012806144 0.0036621984 -215.00771 0 1373400 -215.00771 -215.00771 9.9546451e-05 0.0013051897 -0.0061176214 0.005111071 -215.00771 0 1373500 -215.00771 -215.00771 -0.0047623659 -0.0011751643 -0.0088888103 -0.0042231232 -215.00771 0 1373600 -215.00771 -215.00771 0.00081432936 0.0022087514 -0.000690749 0.00092498572 -215.00771 0 1373700 -215.00771 -215.00771 -1.0366353e-05 -6.7860826e-06 -1.4002176e-05 -1.0310802e-05 -215.00771 0 1373800 -215.00771 -215.00771 2.5292432e-08 4.174166e-09 3.3826022e-08 3.7877109e-08 -215.00771 0 1373870 -215.00771 -215.00771 -1.3233599e-09 -3.3902951e-09 2.1765009e-09 -2.7562856e-09 -215.00771 0 Loop time of 39.6763 on 1 procs for 938 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.006895129 -215.007705925 -215.007705925 Force two-norm initial, final = 0.395225 2.80727e-11 Force max component initial, final = 0.304915 1.05534e-11 Final line search alpha, max atom move = 1 1.05534e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.627 | 35.627 | 35.627 | 0.0 | 89.79 Neigh | 1.6764 | 1.6764 | 1.6764 | 0.0 | 4.23 Comm | 0.8662 | 0.8662 | 0.8662 | 0.0 | 2.18 Output | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.00 Modify | 0.022934 | 0.022934 | 0.022934 | 0.0 | 0.06 Other | | 1.483 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 Neighbor list builds = 150 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373870 -215.05105 -215.05105 -19.15856 79.792444 -32.567938 -104.70019 -215.05105 0 1373900 -215.05191 -215.05191 -4.3358262 -4.4331343 -11.784219 3.209875 -215.05191 0 1374000 -215.052 -215.052 -0.29341754 -1.1789212 0.5494924 -0.25082385 -215.052 0 1374100 -215.052 -215.052 -0.091986134 0.068923437 -0.37887982 0.033997977 -215.052 0 1374200 -215.052 -215.052 0.13478 0.33670134 -0.3454654 0.41310406 -215.052 0 1374300 -215.052 -215.052 0.013122972 -0.073556511 0.065494754 0.047430673 -215.052 0 1374400 -215.052 -215.052 0.0011229288 0.0014660733 -0.017861598 0.019764311 -215.052 0 1374500 -215.052 -215.052 -0.0012037704 -0.0020452893 -0.0026226481 0.0010566262 -215.052 0 1374600 -215.052 -215.052 7.7765579e-05 -0.00042187111 -0.00023965789 0.00089482574 -215.052 0 1374700 -215.052 -215.052 2.5747467e-08 -1.1356328e-07 -2.2256182e-09 1.930313e-07 -215.052 0 1374800 -215.052 -215.052 9.1874641e-10 4.226208e-09 -3.1846201e-09 1.7146513e-09 -215.052 0 1374877 -215.052 -215.052 6.2633546e-10 1.4396965e-11 -1.7304696e-10 2.0376564e-09 -215.052 0 Loop time of 41.3657 on 1 procs for 1007 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.051046056 -215.052002851 -215.052002851 Force two-norm initial, final = 0.42784 8.45952e-12 Force max component initial, final = 0.326006 6.34561e-12 Final line search alpha, max atom move = 1 6.34561e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.354 | 38.354 | 38.354 | 0.0 | 92.72 Neigh | 0.69021 | 0.69021 | 0.69021 | 0.0 | 1.67 Comm | 0.68171 | 0.68171 | 0.68171 | 0.0 | 1.65 Output | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.00 Modify | 0.03949 | 0.03949 | 0.03949 | 0.0 | 0.10 Other | | 1.599 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374877 -215.09534 -215.09534 -19.194748 82.522478 -35.612445 -104.49428 -215.09534 0 1374900 -215.09619 -215.09619 -7.0809822 -5.868625 -10.677931 -4.6963904 -215.09619 0 1375000 -215.09631 -215.09631 0.59174225 -0.96944016 0.5461719 2.198495 -215.09631 0 1375100 -215.09631 -215.09631 -0.072788527 -0.13073406 -0.087836182 0.00020466422 -215.09631 0 1375200 -215.09631 -215.09631 -0.028200034 -0.02691564 0.0029585502 -0.060643013 -215.09631 0 1375300 -215.09631 -215.09631 0.062655787 0.10042685 -0.02615391 0.11369442 -215.09631 0 1375400 -215.09631 -215.09631 5.3614396e-05 0.00013178308 0.00046750114 -0.00043844103 -215.09631 0 1375500 -215.09631 -215.09631 1.4198153e-05 -8.6850671e-05 0.00018814863 -5.8703495e-05 -215.09631 0 1375549 -215.09631 -215.09631 -2.734008e-06 1.3076157e-07 -9.0424117e-06 7.0962625e-07 -215.09631 0 Loop time of 27.9729 on 1 procs for 672 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.095336734 -215.096308413 -215.096308413 Force two-norm initial, final = 0.434595 5.67196e-08 Force max component initial, final = 0.32532 2.81532e-08 Final line search alpha, max atom move = 1 2.81532e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.322 | 25.322 | 25.322 | 0.0 | 90.52 Neigh | 0.97113 | 0.97113 | 0.97113 | 0.0 | 3.47 Comm | 0.51561 | 0.51561 | 0.51561 | 0.0 | 1.84 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.0018332 | 0.0018332 | 0.0018332 | 0.0 | 0.01 Other | | 1.162 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74710 ave 74710 max 74710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74710 Ave neighs/atom = 644.052 Neighbor list builds = 77 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 : 1375549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375549 -215.13586 -215.13586 -17.206121 79.911921 -37.052718 -94.477565 -215.13586 0 1375600 -215.13663 -215.13663 -0.72884692 -1.8093807 1.2009156 -1.5780757 -215.13663 0 1375700 -215.13668 -215.13668 0.4921764 0.72261821 1.6337698 -0.87985881 -215.13668 0 1375800 -215.13668 -215.13668 0.080411464 -0.035554426 -0.048842442 0.32563126 -215.13668 0 1375900 -215.13668 -215.13668 -0.070061234 -0.047138293 -0.072001483 -0.091043927 -215.13668 0 1376000 -215.13668 -215.13668 0.00044905496 -0.00022423285 -0.0037135085 0.0052849062 -215.13668 0 1376100 -215.13668 -215.13668 -3.2495485e-05 -0.00016561724 0.0001684965 -0.00010036571 -215.13668 0 1376200 -215.13668 -215.13668 1.9260014e-06 3.1878421e-05 -7.7320034e-06 -1.8368413e-05 -215.13668 0 1376300 -215.13668 -215.13668 1.9580005e-06 1.7353353e-06 1.8957226e-06 2.2429436e-06 -215.13668 0 1376362 -215.13668 -215.13668 8.410618e-09 7.8040071e-09 1.8357023e-08 -9.2917582e-10 -215.13668 0 Loop time of 33.5799 on 1 procs for 813 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.135855283 -215.136678091 -215.136678091 Force two-norm initial, final = 0.406967 6.81201e-11 Force max component initial, final = 0.294096 5.71478e-11 Final line search alpha, max atom move = 1 5.71478e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.419 | 30.419 | 30.419 | 0.0 | 90.59 Neigh | 0.89574 | 0.89574 | 0.89574 | 0.0 | 2.67 Comm | 0.60027 | 0.60027 | 0.60027 | 0.0 | 1.79 Output | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.00 Modify | 0.002202 | 0.002202 | 0.002202 | 0.0 | 0.01 Other | | 1.662 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 Neighbor list builds = 73 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 : 1376362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376362 -215.16836 -215.16836 -13.540669 71.203638 -36.753373 -75.072271 -215.16836 0 1376400 -215.16887 -215.16887 0.40185178 0.21214743 0.47477525 0.51863266 -215.16887 0 1376500 -215.1689 -215.1689 0.16057455 0.71307038 -0.51849431 0.28714757 -215.1689 0 1376600 -215.1689 -215.1689 0.018313268 -0.16359973 0.016022116 0.20251742 -215.1689 0 1376700 -215.1689 -215.1689 -0.067674393 -0.012251621 0.15690825 -0.34767981 -215.1689 0 1376800 -215.1689 -215.1689 -0.0048372358 -0.00380526 -0.029537132 0.018830685 -215.1689 0 1376900 -215.1689 -215.1689 -0.00081901699 -0.0017349403 0.0021317353 -0.002853846 -215.1689 0 1377000 -215.1689 -215.1689 0.00057992193 0.00047787042 0.00043455351 0.00082734187 -215.1689 0 1377100 -215.1689 -215.1689 3.2504257e-06 3.194795e-06 3.2939749e-06 3.2625071e-06 -215.1689 0 1377200 -215.1689 -215.1689 -1.4661051e-08 1.3429011e-09 -2.4887347e-08 -2.0438708e-08 -215.1689 0 1377266 -215.1689 -215.1689 4.4940423e-10 -6.4682539e-10 1.1181969e-09 8.7684119e-10 -215.1689 0 Loop time of 36.9295 on 1 procs for 904 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.168358996 -215.168904044 -215.168904044 Force two-norm initial, final = 0.345469 1.41521e-11 Force max component initial, final = 0.233663 3.48077e-12 Final line search alpha, max atom move = 1 3.48077e-12 Iterations, force evaluations = 904 1807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.498 | 34.498 | 34.498 | 0.0 | 93.42 Neigh | 0.52958 | 0.52958 | 0.52958 | 0.0 | 1.43 Comm | 0.5256 | 0.5256 | 0.5256 | 0.0 | 1.42 Output | 0.041336 | 0.041336 | 0.041336 | 0.0 | 0.11 Modify | 0.022797 | 0.022797 | 0.022797 | 0.0 | 0.06 Other | | 1.312 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 47 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 : 1377266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377266 -215.18875 -215.18875 -8.1816552 57.081122 -34.805912 -46.820176 -215.18875 0 1377300 -215.18896 -215.18896 -0.59377428 -0.77641421 -1.4274491 0.42254047 -215.18896 0 1377400 -215.18898 -215.18898 0.27659391 -0.0045012251 1.3615612 -0.52727829 -215.18898 0 1377500 -215.18898 -215.18898 -0.20269474 -0.25796881 -0.095969908 -0.2541455 -215.18898 0 1377600 -215.18898 -215.18898 0.14731952 -0.20912925 0.32705714 0.32403065 -215.18898 0 1377700 -215.18898 -215.18898 0.038677452 -0.077957471 0.21400539 -0.020015566 -215.18898 0 1377800 -215.18898 -215.18898 0.0015206173 0.001039028 0.0015464679 0.0019763561 -215.18898 0 1377900 -215.18898 -215.18898 4.4924042e-06 -1.280921e-06 2.2508921e-05 -7.7507871e-06 -215.18898 0 1378000 -215.18898 -215.18898 4.3485634e-08 2.8689788e-08 9.7582097e-08 4.1850166e-09 -215.18898 0 1378039 -215.18898 -215.18898 1.2615854e-09 -1.5769084e-08 -5.2186189e-09 2.4772459e-08 -215.18898 0 Loop time of 31.6026 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.188747779 -215.188983603 -215.188983603 Force two-norm initial, final = 0.256047 3.44084e-10 Force max component initial, final = 0.17765 8.12971e-11 Final line search alpha, max atom move = 1 8.12971e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.402 | 29.402 | 29.402 | 0.0 | 93.04 Neigh | 0.51933 | 0.51933 | 0.51933 | 0.0 | 1.64 Comm | 0.54313 | 0.54313 | 0.54313 | 0.0 | 1.72 Output | 0.020901 | 0.020901 | 0.020901 | 0.0 | 0.07 Modify | 0.0021391 | 0.0021391 | 0.0021391 | 0.0 | 0.01 Other | | 1.115 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 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 : 1378039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378039 -215.19371 -215.19371 -1.8114 37.232482 -31.132052 -11.53463 -215.19371 0 1378100 -215.19375 -215.19375 0.25255997 0.14520462 0.024399842 0.58807544 -215.19375 0 1378200 -215.19375 -215.19375 0.25998872 0.49169586 0.42011533 -0.13184502 -215.19375 0 1378300 -215.19375 -215.19375 0.20986525 0.46059325 -0.087358498 0.256361 -215.19375 0 1378400 -215.19375 -215.19375 -0.0054386921 -0.00058916384 0.0090987706 -0.024825683 -215.19375 0 1378500 -215.19375 -215.19375 0.024831894 0.091563331 0.015763922 -0.032831572 -215.19375 0 1378600 -215.19375 -215.19375 0.0027558894 0.0037331732 0.0024661241 0.002068371 -215.19375 0 1378700 -215.19375 -215.19375 3.2784965e-05 0.00026552276 9.3147303e-05 -0.00026031517 -215.19375 0 1378800 -215.19375 -215.19375 -4.251957e-06 -4.6442085e-06 -4.602912e-06 -3.5087505e-06 -215.19375 0 1378900 -215.19375 -215.19375 6.2551119e-09 1.9462611e-07 -2.8795246e-07 1.1209169e-07 -215.19375 0 1378920 -215.19375 -215.19375 3.9235334e-07 6.0418275e-07 1.1248699e-07 4.6039029e-07 -215.19375 0 Loop time of 35.6023 on 1 procs for 881 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.193714609 -215.19375389 -215.19375389 Force two-norm initial, final = 0.155609 2.44699e-09 Force max component initial, final = 0.11587 1.87991e-09 Final line search alpha, max atom move = 1 1.87991e-09 Iterations, force evaluations = 881 1761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.45 | 33.45 | 33.45 | 0.0 | 93.96 Neigh | 0.11725 | 0.11725 | 0.11725 | 0.0 | 0.33 Comm | 0.61728 | 0.61728 | 0.61728 | 0.0 | 1.73 Output | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.00 Modify | 0.0023484 | 0.0023484 | 0.0023484 | 0.0 | 0.01 Other | | 1.415 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 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 : 1378920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378920 -215.18145 -215.18145 5.6591891 14.090932 -26.055466 28.942102 -215.18145 0 1379000 -215.18154 -215.18154 -0.13594892 -0.22304366 -0.056116637 -0.12868648 -215.18154 0 1379100 -215.18154 -215.18154 -0.062190758 -0.035264793 -0.029810458 -0.12149703 -215.18154 0 1379200 -215.18154 -215.18154 -0.07932335 -0.16077478 0.04872521 -0.12592048 -215.18154 0 1379300 -215.18154 -215.18154 0.0004303361 0.0087376731 0.0068127456 -0.01425941 -215.18154 0 1379400 -215.18154 -215.18154 6.9904063e-05 -0.00018670905 -0.0010862045 0.0014826258 -215.18154 0 1379500 -215.18154 -215.18154 4.9314263e-05 0.00010291403 5.1637134e-06 3.9865043e-05 -215.18154 0 1379514 -215.18154 -215.18154 5.1020794e-07 5.8459377e-06 5.4109494e-06 -9.7262633e-06 -215.18154 0 Loop time of 24.2125 on 1 procs for 594 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.181454425 -215.181541573 -215.181541573 Force two-norm initial, final = 0.130527 7.25955e-08 Force max component initial, final = 0.0900687 3.0267e-08 Final line search alpha, max atom move = 1 3.0267e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.556 | 22.556 | 22.556 | 0.0 | 93.16 Neigh | 0.2963 | 0.2963 | 0.2963 | 0.0 | 1.22 Comm | 0.40014 | 0.40014 | 0.40014 | 0.0 | 1.65 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0016677 | 0.0016677 | 0.0016677 | 0.0 | 0.01 Other | | 0.9584 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 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 : 1379514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379514 -215.1521 -215.1521 12.242666 -10.981162 -20.585159 68.294319 -215.1521 0 1379600 -215.15251 -215.15251 -1.9101252 -3.6501644 1.2373675 -3.3175786 -215.15251 0 1379700 -215.15252 -215.15252 0.32079006 0.25819834 0.44364937 0.26052245 -215.15252 0 1379800 -215.15252 -215.15252 -0.14849537 -0.05646317 -0.32010148 -0.068921473 -215.15252 0 1379900 -215.15252 -215.15252 0.00018912321 -0.0081148907 0.0036200338 0.0050622266 -215.15252 0 1379942 -215.15252 -215.15252 -0.0019474451 -0.00032954098 -0.0025142851 -0.0029985092 -215.15252 0 Loop time of 18.2089 on 1 procs for 428 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.152103942 -215.152518145 -215.152518145 Force two-norm initial, final = 0.229431 1.58697e-05 Force max component initial, final = 0.212542 9.33072e-06 Final line search alpha, max atom move = 1 9.33072e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.065 | 16.065 | 16.065 | 0.0 | 88.23 Neigh | 0.91915 | 0.91915 | 0.91915 | 0.0 | 5.05 Comm | 0.36387 | 0.36387 | 0.36387 | 0.0 | 2.00 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.01 Other | | 0.8592 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379942 -215.10776 -215.10776 18.90143 -34.032845 -14.165557 104.90269 -215.10776 0 1380000 -215.10863 -215.10863 -0.35255035 -0.99885457 -5.0756833 5.0168868 -215.10863 0 1380100 -215.1087 -215.1087 0.27289121 -0.094466462 1.9174232 -1.0042831 -215.1087 0 1380200 -215.1087 -215.1087 0.012725417 -0.021356073 -0.041939442 0.10147176 -215.1087 0 1380300 -215.1087 -215.1087 -0.015617845 -0.010554242 -0.024549718 -0.011749576 -215.1087 0 1380400 -215.1087 -215.1087 1.8819342e-05 -0.00027791548 -0.00027628525 0.00061065876 -215.1087 0 1380500 -215.1087 -215.1087 -1.099943e-05 -1.8878371e-05 7.3141183e-06 -2.1434039e-05 -215.1087 0 1380600 -215.1087 -215.1087 -6.9169026e-08 -2.4808846e-07 -9.1811442e-07 9.5869581e-07 -215.1087 0 1380700 -215.1087 -215.1087 -2.9779209e-08 6.0571607e-07 9.8126276e-07 -1.6763165e-06 -215.1087 0 1380722 -215.1087 -215.1087 2.4742724e-07 3.1910832e-07 1.8876981e-07 2.3440359e-07 -215.1087 0 Loop time of 33.017 on 1 procs for 780 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.107755873 -215.108696467 -215.108696467 Force two-norm initial, final = 0.353263 1.51139e-09 Force max component initial, final = 0.326498 9.93476e-10 Final line search alpha, max atom move = 1 9.93476e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.52 | 29.52 | 29.52 | 0.0 | 89.41 Neigh | 1.5069 | 1.5069 | 1.5069 | 0.0 | 4.56 Comm | 0.7085 | 0.7085 | 0.7085 | 0.0 | 2.15 Output | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.00 Modify | 0.0021334 | 0.0021334 | 0.0021334 | 0.0 | 0.01 Other | | 1.279 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 128 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380722 -215.05199 -215.05199 24.669084 -53.138179 -7.9208579 135.06629 -215.05199 0 1380800 -215.05346 -215.05346 -0.19467616 -8.5266196 4.6630757 3.2795154 -215.05346 0 1380900 -215.05349 -215.05349 0.021661614 -0.073291056 0.041390451 0.096885447 -215.05349 0 1381000 -215.05349 -215.05349 -0.25360717 -0.051085035 -0.30065992 -0.40907657 -215.05349 0 1381100 -215.05349 -215.05349 0.012353623 0.099222137 0.015274993 -0.077436261 -215.05349 0 1381200 -215.05349 -215.05349 0.0002038675 -0.00092554472 0.00074136661 0.00079578061 -215.05349 0 1381300 -215.05349 -215.05349 0.00011808872 0.006263706 -0.00017013166 -0.0057393081 -215.05349 0 1381400 -215.05349 -215.05349 -0.0003901965 -0.00032100004 0.0010281086 -0.001877698 -215.05349 0 1381500 -215.05349 -215.05349 -3.2018749e-09 -1.4745035e-08 8.5676817e-09 -3.4282717e-09 -215.05349 0 1381600 -215.05349 -215.05349 1.6510101e-09 -1.4951567e-08 2.1238092e-08 -1.3334939e-09 -215.05349 0 1381700 -215.05349 -215.05349 -3.3892971e-09 -4.1751551e-09 4.0335439e-09 -1.002628e-08 -215.05349 0 1381773 -215.05349 -215.05349 3.3977034e-09 -1.9970894e-09 8.4351749e-09 3.7550247e-09 -215.05349 0 Loop time of 43.1558 on 1 procs for 1051 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.05198903 -215.053490464 -215.053490464 Force two-norm initial, final = 0.461346 3.66316e-11 Force max component initial, final = 0.420431 2.626e-11 Final line search alpha, max atom move = 1 2.626e-11 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.834 | 39.834 | 39.834 | 0.0 | 92.30 Neigh | 0.68986 | 0.68986 | 0.68986 | 0.0 | 1.60 Comm | 0.86831 | 0.86831 | 0.86831 | 0.0 | 2.01 Output | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.00 Modify | 0.039575 | 0.039575 | 0.039575 | 0.0 | 0.09 Other | | 1.723 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381773 -214.98912 -214.98912 28.203917 -67.111801 -3.1497094 154.87326 -214.98912 0 1381800 -214.99083 -214.99083 -7.2093612 -9.2572591 -5.4683881 -6.9024364 -214.99083 0 1381900 -214.99104 -214.99104 0.040042145 0.41914903 -0.11245546 -0.18656713 -214.99104 0 1382000 -214.99104 -214.99104 1.0336965 1.0928114 1.1047886 0.90348961 -214.99104 0 1382100 -214.99104 -214.99104 0.050364526 0.09834605 0.047859317 0.0048882103 -214.99104 0 1382200 -214.99105 -214.99105 -0.0016044251 0.0047650066 0.0002880311 -0.0098663129 -214.99105 0 1382300 -214.99105 -214.99105 0.00096070774 -0.018001074 0.0067516366 0.01413156 -214.99105 0 1382400 -214.99105 -214.99105 -2.7697818e-05 -0.00058226463 0.00032108055 0.00017809062 -214.99105 0 1382500 -214.99105 -214.99105 -0.00043091793 -0.00033174867 -0.00052631967 -0.00043468546 -214.99105 0 1382600 -214.99105 -214.99105 -1.079071e-09 9.6964684e-09 -1.1693257e-08 -1.2404246e-09 -214.99105 0 1382699 -214.99105 -214.99105 -5.951319e-09 -5.4712661e-09 -6.1980046e-09 -6.1846864e-09 -214.99105 0 Loop time of 38.3349 on 1 procs for 926 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.989121928 -214.991045118 -214.991045118 Force two-norm initial, final = 0.535489 4.29604e-11 Force max component initial, final = 0.482164 1.92985e-11 Final line search alpha, max atom move = 1 1.92985e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.067 | 35.067 | 35.067 | 0.0 | 91.47 Neigh | 1.0305 | 1.0305 | 1.0305 | 0.0 | 2.69 Comm | 0.66555 | 0.66555 | 0.66555 | 0.0 | 1.74 Output | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.00 Modify | 0.0024686 | 0.0024686 | 0.0024686 | 0.0 | 0.01 Other | | 1.569 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 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 : 1382699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382699 -214.92351 -214.92351 28.953946 -76.818672 0.32412767 163.35638 -214.92351 0 1382700 -214.92368 -214.92368 -19.626932 -29.104481 -7.4612854 -22.315031 -214.92368 0 1382800 -214.92559 -214.92559 0.76728891 0.17780627 1.3911074 0.73295307 -214.92559 0 1382900 -214.92561 -214.92561 -0.057916276 -0.057680636 -0.10005572 -0.01601247 -214.92561 0 1383000 -214.92561 -214.92561 0.0037569341 0.00084485132 -0.00069605564 0.011122006 -214.92561 0 1383100 -214.92561 -214.92561 -0.012186138 0.065794162 -0.06425561 -0.038096965 -214.92561 0 1383200 -214.92561 -214.92561 -0.00038160121 -0.00037951209 -0.00036062689 -0.00040466464 -214.92561 0 1383300 -214.92561 -214.92561 -1.7355498e-07 4.7474407e-06 -6.0142304e-06 7.4612481e-07 -214.92561 0 1383400 -214.92561 -214.92561 1.2860564e-07 1.8230442e-07 1.2395371e-07 7.9558809e-08 -214.92561 0 1383500 -214.92561 -214.92561 -3.6797167e-09 -7.2085415e-08 1.0041209e-07 -3.936582e-08 -214.92561 0 1383600 -214.92561 -214.92561 1.8110138e-10 -9.1022066e-12 4.706456e-10 8.1760747e-11 -214.92561 0 1383673 -214.92561 -214.92561 2.0829184e-10 -1.5785329e-10 2.2526419e-10 5.5746463e-10 -214.92561 0 Loop time of 40.1661 on 1 procs for 974 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.923509837 -214.925608525 -214.925608525 Force two-norm initial, final = 0.572384 2.14203e-12 Force max component initial, final = 0.508672 1.73551e-12 Final line search alpha, max atom move = 1 1.73551e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.989 | 36.989 | 36.989 | 0.0 | 92.09 Neigh | 0.9396 | 0.9396 | 0.9396 | 0.0 | 2.34 Comm | 0.65245 | 0.65245 | 0.65245 | 0.0 | 1.62 Output | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.00 Modify | 0.0025809 | 0.0025809 | 0.0025809 | 0.0 | 0.01 Other | | 1.582 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74802 ave 74802 max 74802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74802 Ave neighs/atom = 644.845 Neighbor list builds = 84 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383673 -214.95556 -214.95556 -12.985461 2.6154271 31.819784 -73.391594 -214.95556 0 1383700 -214.95593 -214.95593 -1.8535281 -4.5371581 -1.374846 0.35141986 -214.95593 0 1383800 -214.95598 -214.95598 -0.96532429 -0.32568857 -1.5933645 -0.9769198 -214.95598 0 1383900 -214.95598 -214.95598 -0.18560291 -0.42378399 -0.0047408022 -0.12828393 -214.95598 0 1384000 -214.95599 -214.95599 -0.021035101 -0.0088431901 -0.04161771 -0.012644403 -214.95599 0 1384100 -214.95599 -214.95599 0.0044178552 0.0054639485 0.0047679003 0.0030217167 -214.95599 0 1384200 -214.95599 -214.95599 -0.00016258459 -0.00013536407 -0.0001822334 -0.0001701563 -214.95599 0 1384300 -214.95599 -214.95599 4.6427191e-06 -1.2069256e-05 1.2561355e-05 1.3436058e-05 -214.95599 0 1384394 -214.95599 -214.95599 -4.8583835e-08 5.5113733e-07 -7.1560644e-07 1.8717606e-08 -214.95599 0 Loop time of 29.9907 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.955556582 -214.955990311 -214.955990311 Force two-norm initial, final = 0.253836 3.52472e-09 Force max component initial, final = 0.228579 2.22832e-09 Final line search alpha, max atom move = 1 2.22832e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.165 | 27.165 | 27.165 | 0.0 | 90.58 Neigh | 1.0426 | 1.0426 | 1.0426 | 0.0 | 3.48 Comm | 0.61705 | 0.61705 | 0.61705 | 0.0 | 2.06 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0019774 | 0.0019774 | 0.0019774 | 0.0 | 0.01 Other | | 1.164 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74802 ave 74802 max 74802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74802 Ave neighs/atom = 644.845 Neighbor list builds = 79 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 : 1384394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384394 -214.89284 -214.89284 27.960676 -79.639659 8.4905682 155.03112 -214.89284 0 1384400 -214.89406 -214.89406 2.5880682 8.3091072 1.4606169 -2.0055194 -214.89406 0 1384500 -214.89465 -214.89465 3.2336129 2.9908537 1.9944453 4.7155396 -214.89465 0 1384600 -214.89468 -214.89468 0.5251326 2.8293529 -0.041546516 -1.2124086 -214.89468 0 1384700 -214.89469 -214.89469 0.08473501 0.13152129 -0.31281025 0.435494 -214.89469 0 1384800 -214.89469 -214.89469 -0.0085790981 -0.015579643 -0.0097627365 -0.00039491488 -214.89469 0 1384900 -214.89469 -214.89469 0.028160768 0.042237385 0.015643085 0.026601836 -214.89469 0 1385000 -214.89469 -214.89469 -3.8464556e-07 -5.5715467e-05 0.00011237097 -5.7809442e-05 -214.89469 0 1385100 -214.89469 -214.89469 1.1957517e-06 1.9652186e-06 6.4457518e-07 9.774614e-07 -214.89469 0 1385200 -214.89469 -214.89469 1.2322765e-08 6.6157204e-08 -9.449355e-08 6.5304641e-08 -214.89469 0 1385300 -214.89469 -214.89469 7.3703965e-11 1.3336104e-10 -9.1127092e-11 1.7887795e-10 -214.89469 0 1385400 -214.89469 -214.89469 -2.0838789e-09 -1.402529e-09 -1.5818798e-09 -3.2672279e-09 -214.89469 0 1385431 -214.89469 -214.89469 -2.1961309e-11 9.1459752e-11 -5.9821048e-11 -9.752263e-11 -214.89469 0 Loop time of 43.3238 on 1 procs for 1037 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.892843208 -214.89469311 -214.89469311 Force two-norm initial, final = 0.55277 9.2171e-13 Force max component initial, final = 0.482801 3.03649e-13 Final line search alpha, max atom move = 1 3.03649e-13 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.24 | 39.24 | 39.24 | 0.0 | 90.57 Neigh | 1.579 | 1.579 | 1.579 | 0.0 | 3.64 Comm | 0.786 | 0.786 | 0.786 | 0.0 | 1.81 Output | 0.01704 | 0.01704 | 0.01704 | 0.0 | 0.04 Modify | 0.0027897 | 0.0027897 | 0.0027897 | 0.0 | 0.01 Other | | 1.699 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 128 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385431 -214.83519 -214.83519 26.135776 -77.797547 9.0968065 147.10807 -214.83519 0 1385500 -214.83679 -214.83679 -0.70512228 -0.83978769 -1.1377559 -0.13782326 -214.83679 0 1385600 -214.83683 -214.83683 0.41298585 1.1413673 0.28738596 -0.18979574 -214.83683 0 1385700 -214.83683 -214.83683 -0.52198073 -0.6957648 -0.081007346 -0.78917004 -214.83683 0 1385800 -214.83683 -214.83683 0.037897864 0.074920655 0.04570857 -0.0069356334 -214.83683 0 1385900 -214.83683 -214.83683 -0.0072348861 -0.017873836 -0.014449988 0.010619165 -214.83683 0 1386000 -214.83683 -214.83683 0.00031653745 4.0432204e-05 0.00097623735 -6.7057215e-05 -214.83683 0 1386100 -214.83683 -214.83683 -2.4547894e-06 1.2986884e-05 -1.4457129e-05 -5.8941222e-06 -214.83683 0 1386192 -214.83683 -214.83683 1.4293688e-08 4.9916772e-07 -3.5329366e-07 -1.0299299e-07 -214.83683 0 Loop time of 31.572 on 1 procs for 761 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.835194407 -214.836832055 -214.836832055 Force two-norm initial, final = 0.527866 2.55475e-09 Force max component initial, final = 0.458217 1.55555e-09 Final line search alpha, max atom move = 1 1.55555e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.955 | 28.955 | 28.955 | 0.0 | 91.71 Neigh | 0.94501 | 0.94501 | 0.94501 | 0.0 | 2.99 Comm | 0.60963 | 0.60963 | 0.60963 | 0.0 | 1.93 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.00209 | 0.00209 | 0.00209 | 0.0 | 0.01 Other | | 1.06 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74954 ave 74954 max 74954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74954 Ave neighs/atom = 646.155 Neighbor list builds = 82 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386192 -214.78394 -214.78394 23.674247 -70.197901 8.8259079 132.39473 -214.78394 0 1386200 -214.78482 -214.78482 20.072572 -6.7776187 38.298525 28.696811 -214.78482 0 1386300 -214.78522 -214.78522 -0.042631219 0.60899392 -1.9563286 1.219441 -214.78522 0 1386400 -214.78524 -214.78524 0.089225957 -0.32708944 0.31970323 0.27506407 -214.78524 0 1386500 -214.78524 -214.78524 0.11790907 0.4514889 -0.062585917 -0.035175762 -214.78524 0 1386600 -214.78524 -214.78524 -0.11408033 -0.073126462 -0.19179458 -0.077319959 -214.78524 0 1386700 -214.78524 -214.78524 0.0093497991 0.00053978799 -0.0072334055 0.034743015 -214.78524 0 1386800 -214.78524 -214.78524 -0.057344208 -0.089796382 -0.047966053 -0.034270188 -214.78524 0 1386900 -214.78524 -214.78524 7.5143127e-05 -0.0028716162 0.0043580318 -0.0012609862 -214.78524 0 1387000 -214.78524 -214.78524 -4.6035101e-07 3.3203151e-06 -6.49645e-07 -4.0517231e-06 -214.78524 0 1387024 -214.78524 -214.78524 -3.4477095e-05 -2.4621248e-05 -4.7776667e-05 -3.1033368e-05 -214.78524 0 Loop time of 35.6906 on 1 procs for 832 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 = -214.783942605 -214.785241724 -214.785241724 Force two-norm initial, final = 0.475396 1.9954e-07 Force max component initial, final = 0.412465 1.48856e-07 Final line search alpha, max atom move = 1 1.48856e-07 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.753 | 32.753 | 32.753 | 0.0 | 91.77 Neigh | 0.86007 | 0.86007 | 0.86007 | 0.0 | 2.41 Comm | 0.42757 | 0.42757 | 0.42757 | 0.0 | 1.20 Output | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.00 Modify | 0.0023179 | 0.0023179 | 0.0023179 | 0.0 | 0.01 Other | | 1.647 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387024 -214.74121 -214.74121 19.637026 -59.844724 7.9061708 110.84963 -214.74121 0 1387100 -214.74209 -214.74209 0.37168319 -0.78628629 0.45660144 1.4447344 -214.74209 0 1387200 -214.74211 -214.74211 -0.093350016 -0.34184123 -0.15170011 0.21349129 -214.74211 0 1387300 -214.74211 -214.74211 -0.064050393 -0.12379364 -0.12566828 0.057310745 -214.74211 0 1387400 -214.74211 -214.74211 -0.04890838 -0.046019062 -0.038284809 -0.062421268 -214.74211 0 1387500 -214.74211 -214.74211 -0.00015264978 -0.00088184065 0.00036902412 5.4867194e-05 -214.74211 0 1387600 -214.74211 -214.74211 -8.1623829e-07 -3.3810725e-06 1.7854041e-06 -8.5304647e-07 -214.74211 0 1387700 -214.74211 -214.74211 -1.8172689e-07 -7.0873347e-07 8.2572907e-07 -6.6217626e-07 -214.74211 0 1387798 -214.74211 -214.74211 -1.3486169e-08 -1.390622e-08 -6.7387744e-09 -1.9813514e-08 -214.74211 0 Loop time of 33.9668 on 1 procs for 774 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 = -214.741206348 -214.742110628 -214.742110628 Force two-norm initial, final = 0.399716 8.39114e-11 Force max component initial, final = 0.345404 6.17312e-11 Final line search alpha, max atom move = 1 6.17312e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.244 | 31.244 | 31.244 | 0.0 | 91.98 Neigh | 0.76309 | 0.76309 | 0.76309 | 0.0 | 2.25 Comm | 0.67598 | 0.67598 | 0.67598 | 0.0 | 1.99 Output | 0.016787 | 0.016787 | 0.016787 | 0.0 | 0.05 Modify | 0.022749 | 0.022749 | 0.022749 | 0.0 | 0.07 Other | | 1.244 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 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 : 1387798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387798 -214.7085 -214.7085 14.793795 -46.666264 6.0607386 84.98691 -214.7085 0 1387800 -214.70856 -214.70856 8.8286382 13.714399 10.705046 2.0664689 -214.70856 0 1387900 -214.70903 -214.70903 0.25037642 1.0967809 -0.032947862 -0.31270375 -214.70903 0 1388000 -214.70903 -214.70903 -0.52672304 -0.70910133 -0.25348453 -0.61758326 -214.70903 0 1388100 -214.70903 -214.70903 0.062083259 -0.22956214 0.014521078 0.40129084 -214.70903 0 1388200 -214.70903 -214.70903 0.040394885 -0.047361291 0.037915273 0.13063067 -214.70903 0 1388300 -214.70903 -214.70903 -0.0032587398 0.021006912 -0.022678058 -0.0081050735 -214.70903 0 1388400 -214.70903 -214.70903 -0.001098187 -0.0013874499 -0.00032992037 -0.0015771906 -214.70903 0 1388500 -214.70903 -214.70903 -5.4824608e-05 -4.2813662e-05 -7.6504025e-05 -4.5156136e-05 -214.70903 0 1388600 -214.70903 -214.70903 -4.8407707e-07 -1.475266e-06 3.8463232e-07 -3.6159754e-07 -214.70903 0 1388700 -214.70903 -214.70903 -6.7405388e-07 -1.3719228e-06 2.1682764e-07 -8.6706642e-07 -214.70903 0 1388800 -214.70903 -214.70903 1.5716885e-07 3.3202781e-07 -6.7560297e-09 1.4623476e-07 -214.70903 0 1388900 -214.70903 -214.70903 -1.9186448e-10 -7.4824639e-10 -1.5920126e-09 1.7646656e-09 -214.70903 0 1388955 -214.70903 -214.70903 3.888806e-10 2.8816034e-10 -6.0536613e-11 9.3901807e-10 -214.70903 0 Loop time of 50.2911 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 = -214.70850402 -214.709034959 -214.709034959 Force two-norm initial, final = 0.307643 7.21264e-12 Force max component initial, final = 0.264856 2.92613e-12 Final line search alpha, max atom move = 1 2.92613e-12 Iterations, force evaluations = 1157 2313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.742 | 46.742 | 46.742 | 0.0 | 92.94 Neigh | 0.65441 | 0.65441 | 0.65441 | 0.0 | 1.30 Comm | 0.91876 | 0.91876 | 0.91876 | 0.0 | 1.83 Output | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.00 Modify | 0.0034983 | 0.0034983 | 0.0034983 | 0.0 | 0.01 Other | | 1.972 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 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 : 1388955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388955 -214.68687 -214.68687 10.009607 -30.862893 4.2806495 56.611066 -214.68687 0 1389000 -214.6871 -214.6871 0.85120826 6.6638841 3.4922825 -7.6025417 -214.6871 0 1389100 -214.68711 -214.68711 -0.010083785 -0.2871026 -0.020222539 0.27707378 -214.68711 0 1389200 -214.68711 -214.68711 -0.22724151 -0.25201336 -0.20047965 -0.22923153 -214.68711 0 1389300 -214.68711 -214.68711 -0.02370513 0.071067802 0.027196821 -0.16938001 -214.68711 0 1389400 -214.68711 -214.68711 -0.04918035 -0.10754882 0.0053661121 -0.045358343 -214.68711 0 1389500 -214.68711 -214.68711 -0.0063320194 -0.0010295251 -0.011071322 -0.0068952112 -214.68711 0 1389600 -214.68711 -214.68711 -0.0013278341 -0.0033265249 0.00072396284 -0.0013809401 -214.68711 0 1389700 -214.68711 -214.68711 -1.8470612e-05 -1.5730007e-05 -1.0630562e-05 -2.9051267e-05 -214.68711 0 1389800 -214.68711 -214.68711 7.4466936e-08 9.3250896e-08 2.8626863e-08 1.0152305e-07 -214.68711 0 1389900 -214.68711 -214.68711 -1.3740879e-08 -1.4232658e-08 -1.2572763e-08 -1.4417215e-08 -214.68711 0 1389971 -214.68711 -214.68711 -2.6878288e-09 -3.1137834e-09 -3.062509e-09 -1.8871941e-09 -214.68711 0 Loop time of 43.9937 on 1 procs for 1016 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 = -214.686873681 -214.687109542 -214.687109542 Force two-norm initial, final = 0.204658 1.54951e-11 Force max component initial, final = 0.176444 9.70668e-12 Final line search alpha, max atom move = 1 9.70668e-12 Iterations, force evaluations = 1016 2031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.893 | 40.893 | 40.893 | 0.0 | 92.95 Neigh | 0.52518 | 0.52518 | 0.52518 | 0.0 | 1.19 Comm | 0.66878 | 0.66878 | 0.66878 | 0.0 | 1.52 Output | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.00 Modify | 0.019298 | 0.019298 | 0.019298 | 0.0 | 0.04 Other | | 1.887 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389971 -214.67696 -214.67696 4.1635073 -14.784435 1.8895217 25.385435 -214.67696 0 1390000 -214.67701 -214.67701 -0.22237189 -0.24617628 -0.066338385 -0.35460102 -214.67701 0 1390100 -214.67701 -214.67701 0.025721389 0.052327715 -0.0065300108 0.031366462 -214.67701 0 1390200 -214.67701 -214.67701 -0.086535652 -0.1981222 0.063918835 -0.12540359 -214.67701 0 1390300 -214.67701 -214.67701 -0.0035154186 0.0057312809 -0.015758134 -0.0005194025 -214.67701 0 1390400 -214.67701 -214.67701 0.0081774031 0.0088267459 0.0088390249 0.0068664385 -214.67701 0 1390500 -214.67701 -214.67701 3.0086569e-05 6.2326937e-06 6.0904812e-05 2.3122201e-05 -214.67701 0 1390600 -214.67701 -214.67701 6.5469522e-07 -4.3138455e-07 1.7194123e-06 6.7605788e-07 -214.67701 0 1390641 -214.67701 -214.67701 -1.7331404e-09 -1.775834e-08 7.574709e-09 4.9842096e-09 -214.67701 0 Loop time of 28.9451 on 1 procs for 670 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 = -214.6769604 -214.677013735 -214.677013735 Force two-norm initial, final = 0.0933844 1.11371e-10 Force max component initial, final = 0.079127 5.53576e-11 Final line search alpha, max atom move = 1 5.53576e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.068 | 27.068 | 27.068 | 0.0 | 93.52 Neigh | 0.24009 | 0.24009 | 0.24009 | 0.0 | 0.83 Comm | 0.34837 | 0.34837 | 0.34837 | 0.0 | 1.20 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.00 Modify | 0.022342 | 0.022342 | 0.022342 | 0.0 | 0.08 Other | | 1.266 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9585 ave 9585 max 9585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74998 ave 74998 max 74998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74998 Ave neighs/atom = 646.534 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 : 1390641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390641 -214.67904 -214.67904 -0.70017971 2.7984295 -0.20123485 -4.6977338 -214.67904 0 1390700 -214.67904 -214.67904 -0.76990122 -0.32028414 -0.46651045 -1.5229091 -214.67904 0 1390800 -214.67905 -214.67905 -0.011301194 0.14245097 0.014993292 -0.19134785 -214.67905 0 1390900 -214.67905 -214.67905 0.04097645 -0.069013901 0.24476465 -0.052821397 -214.67905 0 1391000 -214.67905 -214.67905 0.21309377 0.20685246 0.079860239 0.35256861 -214.67905 0 1391100 -214.67905 -214.67905 0.022095376 0.12423223 0.074980176 -0.13292627 -214.67905 0 1391135 -214.67905 -214.67905 -0.0011899677 -0.010725468 0.003540221 0.0036153436 -214.67905 0 Loop time of 21.213 on 1 procs for 494 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 = -214.679038568 -214.679045751 -214.679045751 Force two-norm initial, final = 0.0182349 4.46867e-05 Force max component initial, final = 0.0146434 3.34322e-05 Final line search alpha, max atom move = 1 3.34322e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.598 | 19.598 | 19.598 | 0.0 | 92.39 Neigh | 0.049112 | 0.049112 | 0.049112 | 0.0 | 0.23 Comm | 0.4173 | 0.4173 | 0.4173 | 0.0 | 1.97 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0015802 | 0.0015802 | 0.0015802 | 0.0 | 0.01 Other | | 1.147 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74990 ave 74990 max 74990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74990 Ave neighs/atom = 646.466 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 : 1391135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391135 -214.69305 -214.69305 -6.104911 19.741256 -2.6476256 -35.408363 -214.69305 0 1391200 -214.69315 -214.69315 0.058264182 0.42009251 -0.028813292 -0.21648667 -214.69315 0 1391300 -214.69315 -214.69315 0.025496545 0.064720645 0.023570125 -0.011801135 -214.69315 0 1391400 -214.69315 -214.69315 -0.000628888 -0.018199696 -0.016688974 0.033002006 -214.69315 0 1391500 -214.69315 -214.69315 6.5116136e-05 0.00090714439 -0.00076445508 5.26591e-05 -214.69315 0 1391587 -214.69315 -214.69315 1.9583184e-08 6.5720317e-06 -5.4325325e-06 -1.0807497e-06 -214.69315 0 Loop time of 19.7066 on 1 procs for 452 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 = -214.693054263 -214.693152784 -214.693152784 Force two-norm initial, final = 0.128774 8.77246e-08 Force max component initial, final = 0.110372 2.04835e-08 Final line search alpha, max atom move = 0.5 1.02417e-08 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.535 | 18.535 | 18.535 | 0.0 | 94.05 Neigh | 0.32014 | 0.32014 | 0.32014 | 0.0 | 1.62 Comm | 0.28976 | 0.28976 | 0.28976 | 0.0 | 1.47 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0013003 | 0.0013003 | 0.0013003 | 0.0 | 0.01 Other | | 0.5605 | | | 2.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 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 : 1391587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391587 -214.7186 -214.7186 -11.483935 35.252652 -4.8395352 -64.864924 -214.7186 0 1391600 -214.71885 -214.71885 -4.1106722 -7.65533 -0.56315897 -4.1135277 -214.71885 0 1391700 -214.71891 -214.71891 -0.32620517 0.070922893 -1.1975032 0.14796478 -214.71891 0 1391800 -214.71892 -214.71892 -0.45370797 -0.79870342 -0.54629444 -0.016126062 -214.71892 0 1391900 -214.71892 -214.71892 -0.048419855 -0.089893158 -0.026556818 -0.028809589 -214.71892 0 1391979 -214.71892 -214.71892 0.00060363049 0.0078829887 -0.011356174 0.0052840772 -214.71892 0 Loop time of 17.8145 on 1 procs for 392 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 = -214.718600791 -214.718918815 -214.718918815 Force two-norm initial, final = 0.234325 4.728e-05 Force max component initial, final = 0.202181 3.53952e-05 Final line search alpha, max atom move = 1 3.53952e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.947 | 15.947 | 15.947 | 0.0 | 89.52 Neigh | 0.98171 | 0.98171 | 0.98171 | 0.0 | 5.51 Comm | 0.25424 | 0.25424 | 0.25424 | 0.0 | 1.43 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0011454 | 0.0011454 | 0.0011454 | 0.0 | 0.01 Other | | 0.6299 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391979 -214.75489 -214.75489 -15.656674 49.725888 -6.1183598 -90.577551 -214.75489 0 1392000 -214.75545 -214.75545 1.7500383 2.4566571 1.1091846 1.6842732 -214.75545 0 1392100 -214.75552 -214.75552 -0.63118879 -0.72564894 -1.1040658 -0.063851626 -214.75552 0 1392200 -214.75552 -214.75552 -0.14714399 -0.40414828 -0.24283142 0.20554772 -214.75552 0 1392300 -214.75552 -214.75552 0.024256234 0.082783654 0.020459302 -0.030474253 -214.75552 0 1392400 -214.75552 -214.75552 -0.002975322 0.052433691 -0.014041614 -0.047318043 -214.75552 0 1392500 -214.75552 -214.75552 0.0019745361 0.0088739195 0.0011506735 -0.0041009848 -214.75552 0 1392600 -214.75552 -214.75552 -0.0042915131 0.0019409832 -3.4748657e-05 -0.014780774 -214.75552 0 1392700 -214.75552 -214.75552 -0.00055865709 -0.00023361609 -0.0001800222 -0.001262333 -214.75552 0 1392800 -214.75552 -214.75552 -5.5786854e-07 -1.0652948e-06 -5.5010932e-08 -5.5329985e-07 -214.75552 0 1392900 -214.75552 -214.75552 -3.4086711e-09 2.6351373e-09 -9.3112658e-09 -3.5498849e-09 -214.75552 0 1392983 -214.75552 -214.75552 -1.0418697e-09 -7.7829452e-10 -5.861803e-10 -1.7611342e-09 -214.75552 0 Loop time of 43.5771 on 1 procs for 1004 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 = -214.75489274 -214.755523737 -214.755523737 Force two-norm initial, final = 0.327854 9.52094e-12 Force max component initial, final = 0.282301 5.4894e-12 Final line search alpha, max atom move = 1 5.4894e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.815 | 40.815 | 40.815 | 0.0 | 93.66 Neigh | 0.60215 | 0.60215 | 0.60215 | 0.0 | 1.38 Comm | 0.73678 | 0.73678 | 0.73678 | 0.0 | 1.69 Output | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.00 Modify | 0.039564 | 0.039564 | 0.039564 | 0.0 | 0.09 Other | | 1.383 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74842 ave 74842 max 74842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74842 Ave neighs/atom = 645.19 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392983 -214.80072 -214.80072 -20.339563 61.06257 -7.6718194 -114.40944 -214.80072 0 1393000 -214.80154 -214.80154 2.101462 1.9001368 1.8424919 2.5617573 -214.80154 0 1393100 -214.80172 -214.80172 -0.52189423 0.071162191 0.30282935 -1.9396742 -214.80172 0 1393200 -214.80172 -214.80172 -0.3808722 -0.39518139 -0.10390241 -0.64353281 -214.80172 0 1393300 -214.80172 -214.80172 0.49400487 -0.25844322 0.51585893 1.2245989 -214.80172 0 1393400 -214.80172 -214.80172 0.012666293 -0.14530624 0.024876303 0.15842882 -214.80172 0 1393500 -214.80172 -214.80172 0.057495995 0.073246064 0.035178948 0.064062973 -214.80172 0 1393600 -214.80172 -214.80172 -0.0020221194 -0.0010423482 0.010320121 -0.015344131 -214.80172 0 1393700 -214.80172 -214.80172 0.0048253387 0.0052812508 0.0051846501 0.0040101152 -214.80172 0 1393800 -214.80172 -214.80172 0.00010470164 -0.00032729798 0.00054166858 9.9734316e-05 -214.80172 0 1393900 -214.80172 -214.80172 1.4600092e-07 3.3356488e-07 2.5597351e-07 -1.5153562e-07 -214.80172 0 1393931 -214.80172 -214.80172 -9.9515115e-09 1.5860449e-08 -3.635826e-08 -9.3567228e-09 -214.80172 0 Loop time of 40.3024 on 1 procs for 948 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 = -214.80071529 -214.801722311 -214.801722311 Force two-norm initial, final = 0.411403 2.20784e-10 Force max component initial, final = 0.356533 1.13295e-10 Final line search alpha, max atom move = 1 1.13295e-10 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.167 | 37.167 | 37.167 | 0.0 | 92.22 Neigh | 0.76552 | 0.76552 | 0.76552 | 0.0 | 1.90 Comm | 0.61233 | 0.61233 | 0.61233 | 0.0 | 1.52 Output | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.00 Modify | 0.0026834 | 0.0026834 | 0.0026834 | 0.0 | 0.01 Other | | 1.755 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393931 -214.85435 -214.85435 -23.833757 69.264381 -8.5664659 -132.19919 -214.85435 0 1394000 -214.8557 -214.8557 -1.8189805 -0.62031736 0.24681075 -5.0834349 -214.8557 0 1394100 -214.85572 -214.85572 0.14252899 0.091655897 0.10010071 0.23583037 -214.85572 0 1394200 -214.85572 -214.85572 0.0044963933 0.012881899 -0.022716705 0.023323987 -214.85572 0 1394300 -214.85572 -214.85572 -9.1111099e-05 -0.0011675867 -0.00020193682 0.0010961902 -214.85572 0 1394400 -214.85572 -214.85572 -0.00037372932 -0.00039501591 -0.00039407552 -0.00033209654 -214.85572 0 1394415 -214.85572 -214.85572 0.00020340772 0.00032555228 0.00021053424 7.413663e-05 -214.85572 0 Loop time of 20.3797 on 1 procs for 484 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.854347109 -214.85572024 -214.85572024 Force two-norm initial, final = 0.473466 1.23137e-06 Force max component initial, final = 0.411905 1.01391e-06 Final line search alpha, max atom move = 1 1.01391e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.743 | 18.743 | 18.743 | 0.0 | 91.97 Neigh | 0.70923 | 0.70923 | 0.70923 | 0.0 | 3.48 Comm | 0.29532 | 0.29532 | 0.29532 | 0.0 | 1.45 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.0013559 | 0.0013559 | 0.0013559 | 0.0 | 0.01 Other | | 0.63 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394415 -214.91346 -214.91346 -25.633215 74.913444 -8.3655491 -143.44754 -214.91346 0 1394500 -214.91505 -214.91505 -2.3284715 1.0803483 -1.2107993 -6.8549634 -214.91505 0 1394600 -214.91512 -214.91512 0.45983072 0.25861078 1.0833753 0.0375061 -214.91512 0 1394700 -214.91512 -214.91512 -0.19078055 -0.12935199 -0.40252585 -0.040463826 -214.91512 0 1394800 -214.91512 -214.91512 0.0042018601 0.026403752 -0.018203582 0.0044054108 -214.91512 0 1394900 -214.91512 -214.91512 1.1279e-05 5.3547826e-05 4.2230328e-05 -6.1941152e-05 -214.91512 0 1395000 -214.91512 -214.91512 7.0294771e-06 -7.4283737e-05 8.922634e-05 6.1458285e-06 -214.91512 0 1395024 -214.91512 -214.91512 2.1284885e-06 -3.3380591e-06 2.3567233e-06 7.3668011e-06 -214.91512 0 Loop time of 25.9766 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.913459483 -214.915119296 -214.915119296 Force two-norm initial, final = 0.513282 2.6981e-08 Force max component initial, final = 0.446871 2.29533e-08 Final line search alpha, max atom move = 1 2.29533e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.049 | 23.049 | 23.049 | 0.0 | 88.73 Neigh | 1.2209 | 1.2209 | 1.2209 | 0.0 | 4.70 Comm | 0.43339 | 0.43339 | 0.43339 | 0.0 | 1.67 Output | 0.020751 | 0.020751 | 0.020751 | 0.0 | 0.08 Modify | 0.0017571 | 0.0017571 | 0.0017571 | 0.0 | 0.01 Other | | 1.251 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74766 ave 74766 max 74766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74766 Ave neighs/atom = 644.534 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395024 -214.97507 -214.97507 -26.770342 75.413208 -7.64638 -148.07786 -214.97507 0 1395100 -214.97684 -214.97684 -0.85507314 -0.58902904 -1.0844308 -0.89175955 -214.97684 0 1395200 -214.97687 -214.97687 0.64939994 0.59543908 0.38481732 0.96794344 -214.97687 0 1395300 -214.97687 -214.97687 -0.34791916 -0.30141787 -0.26730424 -0.47503537 -214.97687 0 1395400 -214.97687 -214.97687 -0.32383436 -0.68725201 0.023986542 -0.30823761 -214.97687 0 1395500 -214.97687 -214.97687 0.00041943904 -0.025546189 0.01018805 0.016616456 -214.97687 0 1395543 -214.97687 -214.97687 -7.9639718e-05 -0.00071664776 0.00038112664 9.6601961e-05 -214.97687 0 Loop time of 22.0227 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.975066052 -214.976869411 -214.976869411 Force two-norm initial, final = 0.52696 9.38898e-06 Force max component initial, final = 0.461206 2.23096e-06 Final line search alpha, max atom move = 1 2.23096e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.661 | 19.661 | 19.661 | 0.0 | 89.28 Neigh | 0.94894 | 0.94894 | 0.94894 | 0.0 | 4.31 Comm | 0.39478 | 0.39478 | 0.39478 | 0.0 | 1.79 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0014238 | 0.0014238 | 0.0014238 | 0.0 | 0.01 Other | | 1.016 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395543 -215.03554 -215.03554 -25.60623 71.176501 -5.4980021 -142.49719 -215.03554 0 1395600 -215.03712 -215.03712 8.8330443 12.426616 0.43831532 13.634202 -215.03712 0 1395700 -215.03723 -215.03723 1.8327444 2.4850593 3.7516024 -0.73842854 -215.03723 0 1395800 -215.03727 -215.03727 0.14147871 -0.015752134 0.36793005 0.072258217 -215.03727 0 1395900 -215.03727 -215.03727 -0.0017946623 -0.0081249295 -0.0027229462 0.0054638889 -215.03727 0 1396000 -215.03727 -215.03727 5.222839e-05 0.0026261332 -0.0035744425 0.0011049944 -215.03727 0 1396100 -215.03727 -215.03727 0.00021800766 -0.00072923967 0.00076508194 0.0006181807 -215.03727 0 1396200 -215.03727 -215.03727 0.000144107 0.00026562037 0.00020155244 -3.4851792e-05 -215.03727 0 1396300 -215.03727 -215.03727 7.6800962e-09 -1.6745375e-09 1.5372123e-08 9.3427028e-09 -215.03727 0 1396400 -215.03727 -215.03727 -3.632208e-09 -2.7418493e-08 9.6116318e-09 6.9102375e-09 -215.03727 0 1396431 -215.03727 -215.03727 -2.3401931e-08 -4.4123941e-08 -9.5746123e-09 -1.650724e-08 -215.03727 0 Loop time of 38.6186 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.03554357 -215.037270108 -215.037270108 Force two-norm initial, final = 0.505082 1.49839e-10 Force max component initial, final = 0.443737 1.37335e-10 Final line search alpha, max atom move = 1 1.37335e-10 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.562 | 33.562 | 33.562 | 0.0 | 86.91 Neigh | 2.4689 | 2.4689 | 2.4689 | 0.0 | 6.39 Comm | 0.83328 | 0.83328 | 0.83328 | 0.0 | 2.16 Output | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.00 Modify | 0.002583 | 0.002583 | 0.002583 | 0.0 | 0.01 Other | | 1.752 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 212 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396431 -215.09075 -215.09075 -23.236816 60.994368 -1.9642916 -128.74052 -215.09075 0 1396500 -215.09212 -215.09212 -3.5735019 -5.1242702 -3.4811936 -2.1150419 -215.09212 0 1396600 -215.09218 -215.09218 -0.50722992 0.77557645 -3.7474797 1.4502135 -215.09218 0 1396700 -215.09219 -215.09219 -0.088035525 -0.082896166 -0.074924971 -0.10628544 -215.09219 0 1396800 -215.09219 -215.09219 0.00036109156 0.00051343502 0.00033887415 0.00023096551 -215.09219 0 1396816 -215.09219 -215.09219 3.4785895e-05 -0.0035046054 0.0039886274 -0.0003796643 -215.09219 0 Loop time of 16.4373 on 1 procs for 385 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.090749747 -215.092186175 -215.092186175 Force two-norm initial, final = 0.451681 1.72175e-05 Force max component initial, final = 0.400825 1.24173e-05 Final line search alpha, max atom move = 1 1.24173e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.828 | 14.828 | 14.828 | 0.0 | 90.21 Neigh | 0.7348 | 0.7348 | 0.7348 | 0.0 | 4.47 Comm | 0.28788 | 0.28788 | 0.28788 | 0.0 | 1.75 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.01 Other | | 0.5849 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396816 -215.13638 -215.13638 -18.870362 46.170112 2.4690724 -105.25027 -215.13638 0 1396900 -215.13735 -215.13735 0.75397344 -0.96655165 3.0307013 0.19777069 -215.13735 0 1397000 -215.13736 -215.13736 0.070384916 0.86575104 -0.94567188 0.29107559 -215.13736 0 1397100 -215.13736 -215.13736 -0.53995511 -0.52342004 0.13442995 -1.2308752 -215.13736 0 1397200 -215.13736 -215.13736 -0.12871402 -0.19025026 -0.14012074 -0.055771055 -215.13736 0 1397300 -215.13736 -215.13736 -0.002853334 0.0058349703 -0.01183479 -0.0025601822 -215.13736 0 1397400 -215.13736 -215.13736 0.00014458158 0.00028802277 0.00024080075 -9.5078769e-05 -215.13736 0 1397500 -215.13736 -215.13736 2.4326532e-06 -4.3236362e-05 -1.6768522e-05 6.7302843e-05 -215.13736 0 1397600 -215.13736 -215.13736 3.5195926e-11 1.2066785e-07 -1.0133679e-07 -1.9225476e-08 -215.13736 0 1397700 -215.13736 -215.13736 2.9859255e-08 5.2055319e-08 2.4934301e-08 1.2588146e-08 -215.13736 0 1397790 -215.13736 -215.13736 -1.164245e-09 -6.0000658e-10 -2.858076e-09 -3.4652262e-11 -215.13736 0 Loop time of 40.426 on 1 procs for 974 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.136383777 -215.137364285 -215.137364285 Force two-norm initial, final = 0.364692 1.02349e-11 Force max component initial, final = 0.327637 8.89629e-12 Final line search alpha, max atom move = 1 8.89629e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.239 | 37.239 | 37.239 | 0.0 | 92.12 Neigh | 0.92375 | 0.92375 | 0.92375 | 0.0 | 2.29 Comm | 0.56668 | 0.56668 | 0.56668 | 0.0 | 1.40 Output | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.00 Modify | 0.039419 | 0.039419 | 0.039419 | 0.0 | 0.10 Other | | 1.657 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 75 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397790 -215.16853 -215.16853 -13.300324 25.718784 7.9315965 -73.551353 -215.16853 0 1397800 -215.16885 -215.16885 10.923541 29.534252 -16.434809 19.671181 -215.16885 0 1397900 -215.16901 -215.16901 -1.7459621 -3.0381057 -1.4419414 -0.75783912 -215.16901 0 1398000 -215.16901 -215.16901 -0.11149674 -0.51666552 0.81510189 -0.63292661 -215.16901 0 1398100 -215.16901 -215.16901 0.69411861 1.2312019 1.2870403 -0.43588642 -215.16901 0 1398200 -215.16902 -215.16902 0.0034045876 -0.028300501 0.0192898 0.019224463 -215.16902 0 1398300 -215.16902 -215.16902 0.0027287509 0.0015987509 0.0016813905 0.0049061113 -215.16902 0 1398400 -215.16902 -215.16902 -4.0213875e-05 -0.0056852174 0.0028424983 0.0027220774 -215.16902 0 1398500 -215.16902 -215.16902 1.6949127e-06 2.7759402e-05 3.9295431e-05 -6.1970095e-05 -215.16902 0 1398600 -215.16902 -215.16902 -1.441745e-07 6.2577297e-09 1.3362293e-07 -5.7240416e-07 -215.16902 0 1398700 -215.16902 -215.16902 -3.76509e-08 -9.5407774e-08 -4.0449046e-08 2.2904121e-08 -215.16902 0 1398800 -215.16902 -215.16902 -9.202206e-09 -3.0621351e-09 -1.111453e-08 -1.3429953e-08 -215.16902 0 1398837 -215.16902 -215.16902 -1.7805267e-09 -1.3771968e-09 -1.016503e-09 -2.9478804e-09 -215.16902 0 Loop time of 43.0308 on 1 procs for 1047 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.168530124 -215.169017535 -215.169017535 Force two-norm initial, final = 0.248786 1.16762e-11 Force max component initial, final = 0.228931 9.17651e-12 Final line search alpha, max atom move = 1 9.17651e-12 Iterations, force evaluations = 1047 2093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.084 | 40.084 | 40.084 | 0.0 | 93.15 Neigh | 0.6644 | 0.6644 | 0.6644 | 0.0 | 1.54 Comm | 0.57685 | 0.57685 | 0.57685 | 0.0 | 1.34 Output | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.00 Modify | 0.019331 | 0.019331 | 0.019331 | 0.0 | 0.04 Other | | 1.686 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398837 -215.18436 -215.18436 -6.3286713 2.6202085 13.847327 -35.453549 -215.18436 0 1398900 -215.18448 -215.18448 0.45138984 -1.1698607 -0.073006466 2.5970367 -215.18448 0 1399000 -215.18449 -215.18449 0.22706632 0.57201487 0.47002185 -0.36083778 -215.18449 0 1399100 -215.18449 -215.18449 0.092649174 0.18806578 0.0033326424 0.086549097 -215.18449 0 1399200 -215.18449 -215.18449 -0.0075960928 0.029344296 -0.0032944739 -0.048838101 -215.18449 0 1399300 -215.18449 -215.18449 0.00089102909 0.000412591 0.00041513226 0.001845364 -215.18449 0 1399395 -215.18449 -215.18449 2.3291844e-05 0.00024431762 3.2528401e-05 -0.00020697049 -215.18449 0 Loop time of 23.2354 on 1 procs for 558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.184362938 -215.184487288 -215.184487288 Force two-norm initial, final = 0.121392 1.0083e-06 Force max component initial, final = 0.110341 7.60333e-07 Final line search alpha, max atom move = 1 7.60333e-07 Iterations, force evaluations = 558 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.191 | 21.191 | 21.191 | 0.0 | 91.20 Neigh | 0.7109 | 0.7109 | 0.7109 | 0.0 | 3.06 Comm | 0.37929 | 0.37929 | 0.37929 | 0.0 | 1.63 Output | 0.020708 | 0.020708 | 0.020708 | 0.0 | 0.09 Modify | 0.0015237 | 0.0015237 | 0.0015237 | 0.0 | 0.01 Other | | 0.9319 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 57 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 : 1399395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399395 -215.18277 -215.18277 0.52420035 -22.119721 19.435262 4.2570605 -215.18277 0 1399400 -215.18279 -215.18279 1.7883994 4.0427217 3.065417 -1.7429407 -215.18279 0 1399500 -215.18279 -215.18279 -0.31371562 0.45991961 -0.68406685 -0.71699964 -215.18279 0 1399600 -215.18279 -215.18279 0.19862853 0.10985992 0.35476767 0.13125801 -215.18279 0 1399700 -215.18279 -215.18279 -0.0084344465 -0.0068282345 -0.10889242 0.090417318 -215.18279 0 1399800 -215.18279 -215.18279 0.0041166795 0.0043632736 -0.0091456762 0.017132441 -215.18279 0 1399900 -215.18279 -215.18279 -0.0006920911 -0.00054146212 -0.00093053362 -0.00060427755 -215.18279 0 1400000 -215.18279 -215.18279 2.9385529e-07 4.9946678e-05 1.0981285e-06 -5.0163241e-05 -215.18279 0 1400069 -215.18279 -215.18279 -5.3166962e-07 -6.7115773e-07 -3.1431014e-07 -6.0954099e-07 -215.18279 0 Loop time of 27.4319 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182771932 -215.182790522 -215.182790522 Force two-norm initial, final = 0.0929441 3.05193e-09 Force max component initial, final = 0.0688394 2.08894e-09 Final line search alpha, max atom move = 1 2.08894e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.628 | 25.628 | 25.628 | 0.0 | 93.42 Neigh | 0.11824 | 0.11824 | 0.11824 | 0.0 | 0.43 Comm | 0.48845 | 0.48845 | 0.48845 | 0.0 | 1.78 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.00 Modify | 0.02229 | 0.02229 | 0.02229 | 0.0 | 0.08 Other | | 1.174 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 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 : 1400069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400069 -215.1647 -215.1647 7.5849425 -44.456175 24.740641 42.470361 -215.1647 0 1400100 -215.16486 -215.16486 3.3160382 2.6936946 4.4556649 2.7987551 -215.16486 0 1400200 -215.16488 -215.16488 0.43372354 0.13071456 1.3151521 -0.14469603 -215.16488 0 1400300 -215.16489 -215.16489 -0.009722158 -0.016177969 0.18978698 -0.20277549 -215.16489 0 1400400 -215.16489 -215.16489 -0.13872976 -0.18138315 -0.14821178 -0.086594372 -215.16489 0 1400500 -215.16489 -215.16489 -4.6271747e-05 -1.804061e-05 -4.3863129e-05 -7.6911502e-05 -215.16489 0 1400600 -215.16489 -215.16489 8.8820454e-08 -6.1780079e-07 -4.0938876e-07 1.2936509e-06 -215.16489 0 1400682 -215.16489 -215.16489 1.4060521e-09 -2.5220682e-09 -1.9756008e-09 8.7158252e-09 -215.16489 0 Loop time of 25.3211 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.16470032 -215.16488578 -215.16488578 Force two-norm initial, final = 0.208358 4.13217e-11 Force max component initial, final = 0.138354 2.71228e-11 Final line search alpha, max atom move = 1 2.71228e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.654 | 23.654 | 23.654 | 0.0 | 93.42 Neigh | 0.49251 | 0.49251 | 0.49251 | 0.0 | 1.95 Comm | 0.37176 | 0.37176 | 0.37176 | 0.0 | 1.47 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.0016918 | 0.0016918 | 0.0016918 | 0.0 | 0.01 Other | | 0.8006 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 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 : 1400682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400682 -215.13287 -215.13287 13.507415 -62.959238 28.25172 75.229764 -215.13287 0 1400700 -215.1333 -215.1333 0.04419742 -1.6726577 -7.3831095 9.1883594 -215.1333 0 1400800 -215.13339 -215.13339 -0.81798497 -2.468688 0.57367003 -0.55893695 -215.13339 0 1400900 -215.13339 -215.13339 -0.025261534 0.0083682421 0.068651471 -0.15280431 -215.13339 0 1401000 -215.13339 -215.13339 -0.0072547882 -0.00086002156 -0.015554034 -0.0053503092 -215.13339 0 1401100 -215.13339 -215.13339 -8.9127892e-06 -3.5347921e-05 -4.2024845e-05 5.0634398e-05 -215.13339 0 1401200 -215.13339 -215.13339 6.2329435e-07 7.0639756e-07 7.4094619e-07 4.2253928e-07 -215.13339 0 1401292 -215.13339 -215.13339 9.7312407e-09 1.1855052e-08 1.917927e-08 -1.8406005e-09 -215.13339 0 Loop time of 25.3784 on 1 procs for 610 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.132866572 -215.133389953 -215.133389953 Force two-norm initial, final = 0.321797 7.1856e-11 Force max component initial, final = 0.234137 5.96872e-11 Final line search alpha, max atom move = 1 5.96872e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.426 | 23.426 | 23.426 | 0.0 | 92.31 Neigh | 0.60822 | 0.60822 | 0.60822 | 0.0 | 2.40 Comm | 0.40202 | 0.40202 | 0.40202 | 0.0 | 1.58 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0017214 | 0.0017214 | 0.0017214 | 0.0 | 0.01 Other | | 0.9403 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 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 : 1401292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401292 -215.09118 -215.09118 18.450903 -75.73452 30.620467 100.46676 -215.09118 0 1401300 -215.09177 -215.09177 16.241694 -7.5551677 40.601399 15.678851 -215.09177 0 1401400 -215.09206 -215.09206 -0.5410085 -0.70405046 0.75422714 -1.6732022 -215.09206 0 1401500 -215.09206 -215.09206 0.0046107749 0.036170103 0.0053021885 -0.027639967 -215.09206 0 1401600 -215.09206 -215.09206 0.0028843273 -0.015992442 0.0067961573 0.017849266 -215.09206 0 1401700 -215.09206 -215.09206 0.00054120576 0.00083802722 -0.0014364026 0.0022219926 -215.09206 0 1401713 -215.09206 -215.09206 1.9068215e-06 -1.2946597e-05 -2.768597e-05 4.6353031e-05 -215.09206 0 Loop time of 18.0604 on 1 procs for 421 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.091182403 -215.092064393 -215.092064393 Force two-norm initial, final = 0.408582 1.79427e-07 Force max component initial, final = 0.312709 1.44254e-07 Final line search alpha, max atom move = 1 1.44254e-07 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.162 | 16.162 | 16.162 | 0.0 | 89.49 Neigh | 0.89276 | 0.89276 | 0.89276 | 0.0 | 4.94 Comm | 0.29897 | 0.29897 | 0.29897 | 0.0 | 1.66 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.0011225 | 0.0011225 | 0.0011225 | 0.0 | 0.01 Other | | 0.7056 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401713 -215.044 -215.044 20.8357 -83.449404 31.058602 114.8979 -215.044 0 1401800 -215.0451 -215.0451 -3.2097469 -1.7476349 -3.7300566 -4.1515492 -215.0451 0 1401900 -215.04512 -215.04512 1.0182488 0.43048302 3.3510688 -0.7268056 -215.04512 0 1402000 -215.04512 -215.04512 0.023967129 -0.037880075 0.16389652 -0.054115054 -215.04512 0 1402100 -215.04512 -215.04512 -0.071224233 -0.11484505 -0.025756237 -0.07307141 -215.04512 0 1402200 -215.04512 -215.04512 -3.9889015e-05 0.00076017647 -0.00040729036 -0.00047255315 -215.04512 0 1402300 -215.04512 -215.04512 -4.045774e-07 -8.9476708e-07 -1.3009122e-06 9.8194708e-07 -215.04512 0 1402369 -215.04512 -215.04512 6.3391983e-08 6.3176403e-07 2.5748111e-07 -6.990692e-07 -215.04512 0 Loop time of 27.7526 on 1 procs for 656 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.04399842 -215.045117431 -215.045117431 Force two-norm initial, final = 0.458909 3.07407e-09 Force max component initial, final = 0.35767 2.17579e-09 Final line search alpha, max atom move = 1 2.17579e-09 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.716 | 24.716 | 24.716 | 0.0 | 89.06 Neigh | 1.0932 | 1.0932 | 1.0932 | 0.0 | 3.94 Comm | 0.53563 | 0.53563 | 0.53563 | 0.0 | 1.93 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.0018308 | 0.0018308 | 0.0018308 | 0.0 | 0.01 Other | | 1.406 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74718 ave 74718 max 74718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74718 Ave neighs/atom = 644.121 Neighbor list builds = 98 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402369 -214.99545 -214.99545 21.529626 -84.232128 29.138912 119.68209 -214.99545 0 1402400 -214.99654 -214.99654 -6.6626905 3.4515603 -23.889606 0.44997428 -214.99654 0 1402500 -214.99663 -214.99663 -0.009629795 0.016739496 -0.046109178 0.00048029728 -214.99663 0 1402600 -214.99663 -214.99663 0.062616586 0.22708258 0.065650514 -0.10488333 -214.99663 0 1402700 -214.99663 -214.99663 -0.013990617 -0.019581165 -0.030830379 0.0084396943 -214.99663 0 1402800 -214.99663 -214.99663 0.0028394002 -0.004209759 -0.0089890591 0.021717019 -214.99663 0 1402900 -214.99663 -214.99663 0.00028916243 -0.0033007726 -0.0033593436 0.0075276035 -214.99663 0 1403000 -214.99663 -214.99663 3.7847113e-06 -5.2663624e-05 -3.5544175e-05 9.9561934e-05 -214.99663 0 1403100 -214.99663 -214.99663 4.0961669e-08 -1.5810132e-07 2.1369028e-07 6.7296051e-08 -214.99663 0 1403200 -214.99663 -214.99663 -7.8778659e-11 -4.7918484e-10 -3.4297515e-10 5.8582401e-10 -214.99663 0 1403294 -214.99663 -214.99663 7.0565683e-10 -4.9435608e-10 -8.3514887e-10 3.4464754e-09 -214.99663 0 Loop time of 38.2216 on 1 procs for 925 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.995452203 -214.996632926 -214.996632926 Force two-norm initial, final = 0.471268 1.15429e-11 Force max component initial, final = 0.372614 1.07284e-11 Final line search alpha, max atom move = 1 1.07284e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.424 | 35.424 | 35.424 | 0.0 | 92.68 Neigh | 0.80218 | 0.80218 | 0.80218 | 0.0 | 2.10 Comm | 0.54954 | 0.54954 | 0.54954 | 0.0 | 1.44 Output | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.00 Modify | 0.0025175 | 0.0025175 | 0.0025175 | 0.0 | 0.01 Other | | 1.443 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403294 -214.94919 -214.94919 20.837381 -79.530953 26.634003 115.40909 -214.94919 0 1403300 -214.9499 -214.9499 4.923107 10.68548 1.6895317 2.3943093 -214.9499 0 1403400 -214.95026 -214.95026 0.14928435 -0.0724221 0.59071357 -0.070438424 -214.95026 0 1403500 -214.95026 -214.95026 0.2782136 -0.097436198 0.19710805 0.73496895 -214.95026 0 1403600 -214.95026 -214.95026 -0.059765904 -0.093741182 -0.062802786 -0.022753744 -214.95026 0 1403700 -214.95026 -214.95026 0.026465283 0.089178913 -0.017141895 0.0073588301 -214.95026 0 1403800 -214.95026 -214.95026 2.6231185e-05 5.4445693e-05 0.00011157514 -8.7327277e-05 -214.95026 0 1403900 -214.95026 -214.95026 -6.2806559e-07 -4.2968833e-05 -5.3203747e-05 9.4288382e-05 -214.95026 0 1404000 -214.95026 -214.95026 1.8646732e-06 1.8402219e-06 1.8223904e-06 1.9314073e-06 -214.95026 0 1404100 -214.95026 -214.95026 3.3202517e-10 8.5179767e-09 2.4742923e-09 -9.9961935e-09 -214.95026 0 1404180 -214.95026 -214.95026 3.4120053e-10 3.9394252e-09 -2.618219e-09 -2.9760461e-10 -214.95026 0 Loop time of 36.4651 on 1 procs for 886 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.949193086 -214.950262819 -214.950262819 Force two-norm initial, final = 0.450647 1.53896e-11 Force max component initial, final = 0.359364 1.22721e-11 Final line search alpha, max atom move = 1 1.22721e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.576 | 33.576 | 33.576 | 0.0 | 92.08 Neigh | 0.62996 | 0.62996 | 0.62996 | 0.0 | 1.73 Comm | 0.5681 | 0.5681 | 0.5681 | 0.0 | 1.56 Output | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.00 Modify | 0.0024102 | 0.0024102 | 0.0024102 | 0.0 | 0.01 Other | | 1.688 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74686 ave 74686 max 74686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74686 Ave neighs/atom = 643.845 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404180 -214.90815 -214.90815 18.212035 -70.583974 22.791462 102.42862 -214.90815 0 1404200 -214.90887 -214.90887 2.1035357 -3.0809998 3.2199868 6.17162 -214.90887 0 1404300 -214.90898 -214.90898 1.7109369 1.7054014 3.6200339 -0.19262457 -214.90898 0 1404400 -214.90899 -214.90899 -0.22142527 -0.76428314 -0.1704627 0.27047004 -214.90899 0 1404500 -214.90899 -214.90899 0.067660261 0.0030210054 0.076768306 0.12319147 -214.90899 0 1404600 -214.90899 -214.90899 0.043589605 -0.051510874 0.2042511 -0.021971413 -214.90899 0 1404700 -214.90899 -214.90899 -0.00029043991 -0.00048519632 -0.00016177635 -0.00022434705 -214.90899 0 1404800 -214.90899 -214.90899 -0.00014694901 -0.00022056221 -0.00013004227 -9.0242543e-05 -214.90899 0 1404900 -214.90899 -214.90899 -1.5986321e-08 1.4371395e-06 -1.0645641e-06 -4.2053433e-07 -214.90899 0 1404944 -214.90899 -214.90899 -1.143674e-08 -7.4933795e-08 2.8332892e-08 1.2290684e-08 -214.90899 0 Loop time of 31.7492 on 1 procs for 764 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 = -214.908152509 -214.908991232 -214.908991232 Force two-norm initial, final = 0.399563 1.97711e-09 Force max component initial, final = 0.318991 3.87911e-10 Final line search alpha, max atom move = 0.5 1.93955e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.075 | 29.075 | 29.075 | 0.0 | 91.58 Neigh | 0.90915 | 0.90915 | 0.90915 | 0.0 | 2.86 Comm | 0.48208 | 0.48208 | 0.48208 | 0.0 | 1.52 Output | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.00 Modify | 0.0020425 | 0.0020425 | 0.0020425 | 0.0 | 0.01 Other | | 1.281 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74698 ave 74698 max 74698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74698 Ave neighs/atom = 643.948 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404944 -214.8746 -214.8746 15.239068 -57.094001 18.008239 84.802966 -214.8746 0 1405000 -214.87514 -214.87514 -0.25271931 -0.084330341 -0.88024142 0.20641383 -214.87514 0 1405100 -214.87516 -214.87516 0.31203885 0.10896265 0.60158693 0.22556697 -214.87516 0 1405200 -214.87516 -214.87516 0.12269392 0.12715714 0.036918026 0.2040066 -214.87516 0 1405300 -214.87516 -214.87516 -0.0059900402 0.036939303 -0.033810008 -0.021099416 -214.87516 0 1405400 -214.87516 -214.87516 0.0033296242 0.0085542375 0.0094753866 -0.0080407516 -214.87516 0 1405500 -214.87516 -214.87516 -0.0041422665 -0.0039229767 -0.0044784599 -0.004025363 -214.87516 0 1405600 -214.87516 -214.87516 0.00074879381 0.0015413886 0.0015355541 -0.00083056122 -214.87516 0 1405700 -214.87516 -214.87516 -3.7069797e-07 -2.848072e-06 -2.6643091e-06 4.4002872e-06 -214.87516 0 1405800 -214.87516 -214.87516 2.9318086e-09 2.1757103e-08 -5.3447784e-08 4.0486107e-08 -214.87516 0 1405850 -214.87516 -214.87516 -8.7532104e-10 -1.2031963e-09 -1.0579239e-09 -3.6484292e-10 -214.87516 0 Loop time of 37.0702 on 1 procs for 906 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.874601727 -214.875164402 -214.875164402 Force two-norm initial, final = 0.328003 7.98748e-12 Force max component initial, final = 0.264134 3.74873e-12 Final line search alpha, max atom move = 1 3.74873e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.307 | 34.307 | 34.307 | 0.0 | 92.55 Neigh | 0.58383 | 0.58383 | 0.58383 | 0.0 | 1.57 Comm | 0.64941 | 0.64941 | 0.64941 | 0.0 | 1.75 Output | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.00 Modify | 0.0024662 | 0.0024662 | 0.0024662 | 0.0 | 0.01 Other | | 1.527 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74602 ave 74602 max 74602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74602 Ave neighs/atom = 643.121 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 : 1405850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405850 -214.85017 -214.85017 10.638204 -42.03962 12.833349 61.120884 -214.85017 0 1405900 -214.85046 -214.85046 0.56183391 0.2653958 0.35522823 1.0648777 -214.85046 0 1406000 -214.85047 -214.85047 0.58364128 0.94437835 0.53449829 0.27204721 -214.85047 0 1406100 -214.85047 -214.85047 0.10345967 -0.14033893 0.32513193 0.12558602 -214.85047 0 1406200 -214.85047 -214.85047 0.27606169 0.062333407 0.49546511 0.27038657 -214.85047 0 1406300 -214.85047 -214.85047 -0.017546259 -0.0034159163 0.060591522 -0.10981438 -214.85047 0 1406400 -214.85047 -214.85047 -0.012210689 -0.026825668 -0.010383657 0.00057725974 -214.85047 0 1406500 -214.85047 -214.85047 -0.020468753 -0.032127437 -0.014695276 -0.014583546 -214.85047 0 1406600 -214.85047 -214.85047 -0.0031577692 -0.0030269328 -0.0027156378 -0.003730737 -214.85047 0 1406623 -214.85047 -214.85047 -4.4565581e-05 -0.00015447158 1.7759603e-06 1.8998881e-05 -214.85047 0 Loop time of 31.558 on 1 procs for 773 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 = -214.85017074 -214.850469444 -214.850469444 Force two-norm initial, final = 0.237949 1.79167e-06 Force max component initial, final = 0.190393 4.8129e-07 Final line search alpha, max atom move = 0.5 2.40645e-07 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.406 | 29.406 | 29.406 | 0.0 | 93.18 Neigh | 0.30558 | 0.30558 | 0.30558 | 0.0 | 0.97 Comm | 0.5071 | 0.5071 | 0.5071 | 0.0 | 1.61 Output | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.00 Modify | 0.022566 | 0.022566 | 0.022566 | 0.0 | 0.07 Other | | 1.317 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406623 -214.83593 -214.83593 6.3231473 -24.587441 7.4762379 36.080645 -214.83593 0 1406700 -214.83604 -214.83604 0.39045036 -0.85490604 2.1409641 -0.11470693 -214.83604 0 1406800 -214.83604 -214.83604 -0.068066456 -0.10577479 -0.026100675 -0.072323908 -214.83604 0 1406900 -214.83604 -214.83604 -0.0076128052 -0.0059038456 0.028629174 -0.045563744 -214.83604 0 1407000 -214.83604 -214.83604 -0.00034298403 0.00047812375 -0.0010035284 -0.00050354742 -214.83604 0 1407100 -214.83604 -214.83604 -1.9894245e-07 4.1923978e-06 -5.1789668e-06 3.8974166e-07 -214.83604 0 1407200 -214.83604 -214.83604 -1.8667692e-09 -1.4206244e-09 2.5318911e-10 -4.4328724e-09 -214.83604 0 1407238 -214.83604 -214.83604 1.7702429e-09 2.1849246e-09 9.1093092e-10 2.2148732e-09 -214.83604 0 Loop time of 25.0472 on 1 procs for 615 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.835933275 -214.836038189 -214.836038189 Force two-norm initial, final = 0.14004 1.42597e-11 Force max component initial, final = 0.112401 6.89966e-12 Final line search alpha, max atom move = 1 6.89966e-12 Iterations, force evaluations = 615 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.351 | 23.351 | 23.351 | 0.0 | 93.23 Neigh | 0.29325 | 0.29325 | 0.29325 | 0.0 | 1.17 Comm | 0.36992 | 0.36992 | 0.36992 | 0.0 | 1.48 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.042432 | 0.042432 | 0.042432 | 0.0 | 0.17 Other | | 0.99 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9584 ave 9584 max 9584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74686 ave 74686 max 74686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74686 Ave neighs/atom = 643.845 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 : 1407238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407238 -214.83248 -214.83248 1.4202595 -6.335541 1.6852469 8.9110724 -214.83248 0 1407300 -214.83249 -214.83249 -0.026019165 -0.082462035 -0.10276415 0.10716869 -214.83249 0 1407400 -214.83249 -214.83249 0.0062255414 0.14334064 -0.23430712 0.10964311 -214.83249 0 1407500 -214.83249 -214.83249 -0.0020034648 0.0024696987 -0.0050224384 -0.0034576548 -214.83249 0 1407566 -214.83249 -214.83249 0.0016956596 0.0016360832 0.0024004929 0.0010504026 -214.83249 0 Loop time of 13.3021 on 1 procs for 328 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.832475821 -214.832486476 -214.832486476 Force two-norm initial, final = 0.0352941 1.23085e-05 Force max component initial, final = 0.0277618 7.47857e-06 Final line search alpha, max atom move = 1 7.47857e-06 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.505 | 12.505 | 12.505 | 0.0 | 94.01 Neigh | 0.11366 | 0.11366 | 0.11366 | 0.0 | 0.85 Comm | 0.19264 | 0.19264 | 0.19264 | 0.0 | 1.45 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.01 Other | | 0.4895 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9584 ave 9584 max 9584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407566 -214.83993 -214.83993 -3.0787045 12.350284 -3.4006341 -18.185763 -214.83993 0 1407600 -214.83995 -214.83995 -0.84063331 0.29327403 -2.6663717 -0.14880228 -214.83995 0 1407700 -214.83996 -214.83996 0.046085119 -0.03379404 0.21730025 -0.045250852 -214.83996 0 1407800 -214.83996 -214.83996 -0.035796533 0.022609294 0.24471297 -0.37471186 -214.83996 0 1407900 -214.83996 -214.83996 0.12621586 0.082114689 0.2032919 0.093240983 -214.83996 0 1408000 -214.83996 -214.83996 0.0039544338 0.010277851 0.010117537 -0.0085320861 -214.83996 0 1408100 -214.83996 -214.83996 -0.0024848105 -0.0057494224 0.011791959 -0.013496968 -214.83996 0 1408200 -214.83996 -214.83996 -0.0080538234 -0.0082484397 -0.0081565621 -0.0077564684 -214.83996 0 1408300 -214.83996 -214.83996 -0.0011761247 -0.0040884646 0.0014589843 -0.00089889382 -214.83996 0 1408400 -214.83996 -214.83996 -9.6970554e-06 0.00037142194 -0.00041900558 1.8492469e-05 -214.83996 0 1408500 -214.83996 -214.83996 -7.6783961e-07 1.8862675e-06 -1.5893014e-05 1.1703228e-05 -214.83996 0 1408600 -214.83996 -214.83996 -5.8913307e-06 -0.0001055339 -0.00010190851 0.00018976841 -214.83996 0 1408700 -214.83996 -214.83996 8.4348496e-08 1.7037134e-07 1.6763294e-07 -8.4958789e-08 -214.83996 0 1408800 -214.83996 -214.83996 -2.3267891e-09 -2.4848498e-09 -2.129286e-09 -2.3662315e-09 -214.83996 0 1408859 -214.83996 -214.83996 4.2222022e-10 1.4338759e-09 -2.9017062e-10 1.2295538e-10 -214.83996 0 Loop time of 52.295 on 1 procs for 1293 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.839926155 -214.839956954 -214.839956954 Force two-norm initial, final = 0.0704981 1.09496e-11 Force max component initial, final = 0.056657 4.46689e-12 Final line search alpha, max atom move = 1 4.46689e-12 Iterations, force evaluations = 1293 2585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.483 | 49.483 | 49.483 | 0.0 | 94.62 Neigh | 0.1465 | 0.1465 | 0.1465 | 0.0 | 0.28 Comm | 0.82738 | 0.82738 | 0.82738 | 0.0 | 1.58 Output | 0.021116 | 0.021116 | 0.021116 | 0.0 | 0.04 Modify | 0.023977 | 0.023977 | 0.023977 | 0.0 | 0.05 Other | | 1.793 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74718 ave 74718 max 74718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74718 Ave neighs/atom = 644.121 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408859 -214.858 -214.858 -7.8910667 30.28642 -9.3602157 -44.599404 -214.858 0 1408900 -214.85815 -214.85815 1.0604025 1.3697834 1.7514014 0.060022689 -214.85815 0 1409000 -214.85816 -214.85816 -0.053434018 0.026020307 -0.18042724 -0.0058951194 -214.85816 0 1409100 -214.85816 -214.85816 -0.0070653733 -0.019424015 -0.00052518206 -0.0012469233 -214.85816 0 1409200 -214.85816 -214.85816 -0.030916418 -0.039495586 -0.016071827 -0.037181841 -214.85816 0 1409300 -214.85816 -214.85816 -0.00025948029 -0.00025001486 -0.00028157662 -0.00024684938 -214.85816 0 1409400 -214.85816 -214.85816 1.5630325e-05 2.1269545e-05 9.5758922e-06 1.6045538e-05 -214.85816 0 1409402 -214.85816 -214.85816 -1.4248846e-05 -4.2769496e-05 1.8563194e-05 -1.8540236e-05 -214.85816 0 Loop time of 22.2682 on 1 procs for 543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.857997852 -214.858159006 -214.858159006 Force two-norm initial, final = 0.172964 1.99799e-07 Force max component initial, final = 0.138944 1.33222e-07 Final line search alpha, max atom move = 1 1.33222e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.715 | 20.715 | 20.715 | 0.0 | 93.02 Neigh | 0.32538 | 0.32538 | 0.32538 | 0.0 | 1.46 Comm | 0.32173 | 0.32173 | 0.32173 | 0.0 | 1.44 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.00 Modify | 0.0015428 | 0.0015428 | 0.0015428 | 0.0 | 0.01 Other | | 0.9046 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409402 -214.8859 -214.8859 -12.221953 46.366165 -14.466452 -68.565573 -214.8859 0 1409500 -214.88628 -214.88628 -4.2535186 -4.3268177 -5.7233991 -2.7103391 -214.88628 0 1409600 -214.88628 -214.88628 0.015575415 0.10419081 -0.092517454 0.035052887 -214.88628 0 1409700 -214.88628 -214.88628 -0.08601234 -0.062952893 -0.12606561 -0.069018523 -214.88628 0 1409800 -214.88628 -214.88628 0.0074092475 0.0072058832 0.012694929 0.0023269305 -214.88628 0 1409900 -214.88628 -214.88628 3.5552392e-05 -0.0020457408 -0.00017404224 0.0023264402 -214.88628 0 1410000 -214.88628 -214.88628 -0.00168737 -0.0022137459 -0.0013051365 -0.0015432277 -214.88628 0 1410100 -214.88628 -214.88628 -6.9353834e-06 5.1982795e-05 0.00037635732 -0.00044914626 -214.88628 0 1410200 -214.88628 -214.88628 1.8540887e-08 4.3632874e-08 -1.5600072e-08 2.7589859e-08 -214.88628 0 1410271 -214.88628 -214.88628 1.859742e-09 1.2852079e-09 2.118199e-09 2.1758191e-09 -214.88628 0 Loop time of 36.0523 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.885903338 -214.886283457 -214.886283457 Force two-norm initial, final = 0.265541 1.45895e-11 Force max component initial, final = 0.213595 6.77866e-12 Final line search alpha, max atom move = 1 6.77866e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.9 | 32.9 | 32.9 | 0.0 | 91.26 Neigh | 0.94329 | 0.94329 | 0.94329 | 0.0 | 2.62 Comm | 0.68661 | 0.68661 | 0.68661 | 0.0 | 1.90 Output | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.00 Modify | 0.002404 | 0.002404 | 0.002404 | 0.0 | 0.01 Other | | 1.52 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74678 ave 74678 max 74678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74678 Ave neighs/atom = 643.776 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 : 1410271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410271 -214.92237 -214.92237 -16.018343 60.163671 -19.155216 -89.063482 -214.92237 0 1410300 -214.92292 -214.92292 -3.5079603 5.9368212 -7.0173674 -9.4433347 -214.92292 0 1410400 -214.92301 -214.92301 -1.7389078 -0.26695936 -6.0933628 1.1435988 -214.92301 0 1410500 -214.92302 -214.92302 -0.15397638 -0.36326855 -0.044500405 -0.054160186 -214.92302 0 1410600 -214.92302 -214.92302 -0.6926769 -0.4346445 -0.7101888 -0.93319742 -214.92302 0 1410700 -214.92302 -214.92302 0.061503382 0.15117608 0.065971619 -0.032637552 -214.92302 0 1410752 -214.92302 -214.92302 0.0075193053 0.022056688 -0.0015302952 0.0020315231 -214.92302 0 Loop time of 20.5322 on 1 procs for 481 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.922371042 -214.923018252 -214.923018252 Force two-norm initial, final = 0.344955 7.66114e-05 Force max component initial, final = 0.277425 6.86814e-05 Final line search alpha, max atom move = 1 6.86814e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.241 | 18.241 | 18.241 | 0.0 | 88.84 Neigh | 1.0604 | 1.0604 | 1.0604 | 0.0 | 5.16 Comm | 0.34253 | 0.34253 | 0.34253 | 0.0 | 1.67 Output | 0.020673 | 0.020673 | 0.020673 | 0.0 | 0.10 Modify | 0.0013309 | 0.0013309 | 0.0013309 | 0.0 | 0.01 Other | | 0.8664 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74710 ave 74710 max 74710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74710 Ave neighs/atom = 644.052 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410752 -214.96554 -214.96554 -18.397743 71.763705 -23.363799 -103.59313 -214.96554 0 1410800 -214.96639 -214.96639 -1.9986506 2.4426702 -1.787693 -6.6509291 -214.96639 0 1410900 -214.96643 -214.96643 -0.76503142 -0.55459793 -0.39946272 -1.3410336 -214.96643 0 1411000 -214.96644 -214.96644 -0.35851568 0.11185757 -0.62217087 -0.56523373 -214.96644 0 1411100 -214.96644 -214.96644 -0.36014324 -0.53907406 -0.16361915 -0.37773651 -214.96644 0 1411200 -214.96644 -214.96644 -0.00098612293 0.0020712658 -0.00097826921 -0.0040513654 -214.96644 0 1411300 -214.96644 -214.96644 0.00091655087 9.1366536e-05 0.0016253844 0.0010329017 -214.96644 0 1411400 -214.96644 -214.96644 0.004438881 0.004889608 0.0021757029 0.0062513321 -214.96644 0 1411500 -214.96644 -214.96644 -0.00050284922 -0.00080291548 -0.0014591338 0.00075350161 -214.96644 0 1411600 -214.96644 -214.96644 -0.00055952892 7.1597531e-05 -0.00010595078 -0.0016442335 -214.96644 0 1411700 -214.96644 -214.96644 0.00014150621 0.00035927982 0.00062589629 -0.00056065746 -214.96644 0 1411800 -214.96644 -214.96644 0.0010058551 0.0016040744 0.0011779826 0.00023550817 -214.96644 0 1411900 -214.96644 -214.96644 -8.3536827e-08 -1.584762e-07 1.3526249e-08 -1.0566053e-07 -214.96644 0 1411946 -214.96644 -214.96644 2.2438738e-09 1.2836936e-09 1.8921865e-09 3.5557413e-09 -214.96644 0 Loop time of 49.1115 on 1 procs for 1194 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.965536642 -214.966438108 -214.966438108 Force two-norm initial, final = 0.404936 7.14088e-11 Force max component initial, final = 0.322644 1.70417e-11 Final line search alpha, max atom move = 1 1.70417e-11 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.725 | 45.725 | 45.725 | 0.0 | 93.10 Neigh | 0.84601 | 0.84601 | 0.84601 | 0.0 | 1.72 Comm | 0.718 | 0.718 | 0.718 | 0.0 | 1.46 Output | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.00 Modify | 0.0033944 | 0.0033944 | 0.0033944 | 0.0 | 0.01 Other | | 1.818 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74690 ave 74690 max 74690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74690 Ave neighs/atom = 643.879 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411946 -215.01289 -215.01289 -21.023471 77.857156 -26.90367 -114.0239 -215.01289 0 1412000 -215.01391 -215.01391 -0.75407844 3.0905632 2.089481 -7.4422795 -215.01391 0 1412100 -215.01397 -215.01397 0.2810637 0.10700113 0.48462074 0.25156921 -215.01397 0 1412200 -215.01398 -215.01398 0.050008734 0.13885387 0.042213572 -0.031041238 -215.01398 0 1412300 -215.01398 -215.01398 0.043979258 0.046964471 0.10212593 -0.017152626 -215.01398 0 1412400 -215.01398 -215.01398 -0.044316635 0.12725006 -0.018513353 -0.24168661 -215.01398 0 1412481 -215.01398 -215.01398 0.00024468677 0.00047090183 0.00023947674 2.368175e-05 -215.01398 0 Loop time of 22.8103 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.012886388 -215.013978303 -215.013978303 Force two-norm initial, final = 0.444283 2.82896e-06 Force max component initial, final = 0.355083 1.46577e-06 Final line search alpha, max atom move = 1 1.46577e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.327 | 20.327 | 20.327 | 0.0 | 89.11 Neigh | 1.1728 | 1.1728 | 1.1728 | 0.0 | 5.14 Comm | 0.34595 | 0.34595 | 0.34595 | 0.0 | 1.52 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.0015247 | 0.0015247 | 0.0015247 | 0.0 | 0.01 Other | | 0.9631 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 Neighbor list builds = 93 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412481 -215.06124 -215.06124 -20.690654 80.967818 -28.690756 -114.34902 -215.06124 0 1412500 -215.06217 -215.06217 -6.2466098 -7.8179205 1.0267744 -11.948683 -215.06217 0 1412600 -215.06235 -215.06235 -2.720228 -3.4824374 -2.5152779 -2.1629687 -215.06235 0 1412700 -215.06237 -215.06237 -1.0231816 -1.113725 -0.72691243 -1.2289074 -215.06237 0 1412800 -215.06238 -215.06238 -0.25728788 -0.41326781 -1.0575536 0.69895776 -215.06238 0 1412900 -215.06238 -215.06238 -0.018954584 0.050565006 0.071610185 -0.17903894 -215.06238 0 1413000 -215.06238 -215.06238 -0.01031145 -0.047273043 0.0042545647 0.012084129 -215.06238 0 1413100 -215.06238 -215.06238 0.00031405499 0.001092335 0.0005875473 -0.00073771739 -215.06238 0 1413200 -215.06238 -215.06238 9.1446671e-06 0.00014561789 4.7945112e-05 -0.000166129 -215.06238 0 1413300 -215.06238 -215.06238 1.4579248e-06 7.9975117e-06 -4.6085866e-06 9.8484926e-07 -215.06238 0 1413400 -215.06238 -215.06238 3.2349518e-06 6.8982794e-06 -4.7267362e-06 7.5333121e-06 -215.06238 0 1413500 -215.06238 -215.06238 1.5962858e-06 -9.256457e-07 5.1539347e-07 5.1991097e-06 -215.06238 0 1413600 -215.06238 -215.06238 1.8543522e-07 1.92006e-07 2.0267253e-07 1.6162712e-07 -215.06238 0 1413700 -215.06238 -215.06238 8.9894305e-10 1.1321122e-08 -1.4661676e-08 6.0373832e-09 -215.06238 0 1413800 -215.06238 -215.06238 4.8151744e-10 8.3148224e-10 4.6944545e-10 1.4362462e-10 -215.06238 0 1413817 -215.06238 -215.06238 -2.348035e-10 1.5194938e-09 -1.3278546e-09 -8.9604966e-10 -215.06238 0 Loop time of 56.4525 on 1 procs for 1336 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.061244832 -215.062384034 -215.062384034 Force two-norm initial, final = 0.451634 7.13681e-12 Force max component initial, final = 0.356042 4.72887e-12 Final line search alpha, max atom move = 1 4.72887e-12 Iterations, force evaluations = 1336 2671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.642 | 50.642 | 50.642 | 0.0 | 89.71 Neigh | 2.5008 | 2.5008 | 2.5008 | 0.0 | 4.43 Comm | 0.89475 | 0.89475 | 0.89475 | 0.0 | 1.58 Output | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.00 Modify | 0.024098 | 0.024098 | 0.024098 | 0.0 | 0.04 Other | | 2.39 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 Neighbor list builds = 207 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413817 -215.10681 -215.10681 -19.287258 78.387115 -29.672188 -106.5767 -215.10681 0 1413900 -215.10781 -215.10781 0.39345644 -0.026182899 1.0631998 0.14335243 -215.10781 0 1414000 -215.10783 -215.10783 -0.22143359 -0.35630247 0.11500562 -0.42300391 -215.10783 0 1414100 -215.10783 -215.10783 -0.082711091 -0.14998201 0.010687978 -0.10883924 -215.10783 0 1414200 -215.10783 -215.10783 -0.044205309 -0.02620072 -0.10120708 -0.0052081278 -215.10783 0 1414300 -215.10783 -215.10783 -0.0002438528 0.0017804807 -0.00034447049 -0.0021675686 -215.10783 0 1414329 -215.10783 -215.10783 0.0030175251 0.0032732167 0.0018778811 0.0039014777 -215.10783 0 Loop time of 21.642 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.106806002 -215.107825857 -215.107825857 Force two-norm initial, final = 0.427978 1.70283e-05 Force max component initial, final = 0.331793 1.2148e-05 Final line search alpha, max atom move = 1 1.2148e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.555 | 19.555 | 19.555 | 0.0 | 90.35 Neigh | 0.93521 | 0.93521 | 0.93521 | 0.0 | 4.32 Comm | 0.47145 | 0.47145 | 0.47145 | 0.0 | 2.18 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.0014286 | 0.0014286 | 0.0014286 | 0.0 | 0.01 Other | | 0.679 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414329 -215.14535 -215.14535 -16.19545 69.705331 -28.964372 -89.327309 -215.14535 0 1414400 -215.14606 -215.14606 -1.5529126 -0.57133855 -4.2157755 0.12837639 -215.14606 0 1414500 -215.14609 -215.14609 0.10613121 -0.58883782 0.01501086 0.89222059 -215.14609 0 1414600 -215.14609 -215.14609 -0.18248255 0.19520851 -0.77125613 0.028599966 -215.14609 0 1414700 -215.14609 -215.14609 -0.00029919454 -0.00014163102 -0.00089109115 0.00013513855 -215.14609 0 1414800 -215.14609 -215.14609 2.2986941e-05 9.363639e-05 -0.0010120791 0.00098740358 -215.14609 0 1414900 -215.14609 -215.14609 2.3977254e-06 8.1450946e-07 3.2999622e-06 3.0787045e-06 -215.14609 0 1415000 -215.14609 -215.14609 1.3357897e-07 4.1970523e-07 8.271267e-08 -1.0168099e-07 -215.14609 0 1415019 -215.14609 -215.14609 4.4727463e-08 1.0734642e-07 -3.2596058e-08 5.9432025e-08 -215.14609 0 Loop time of 29.1451 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.14535313 -215.146091094 -215.146091094 Force two-norm initial, final = 0.368907 4.46905e-10 Force max component initial, final = 0.278055 3.34002e-10 Final line search alpha, max atom move = 1 3.34002e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.323 | 26.323 | 26.323 | 0.0 | 90.32 Neigh | 1.2286 | 1.2286 | 1.2286 | 0.0 | 4.22 Comm | 0.52672 | 0.52672 | 0.52672 | 0.0 | 1.81 Output | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.00 Modify | 0.0018785 | 0.0018785 | 0.0018785 | 0.0 | 0.01 Other | | 1.065 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415019 -215.17268 -215.17268 -11.101078 56.076998 -26.529443 -62.850789 -215.17268 0 1415100 -215.17305 -215.17305 -0.30082413 -0.12702218 -0.46272129 -0.31272893 -215.17305 0 1415200 -215.17306 -215.17306 -0.052372279 -0.63099151 0.69629594 -0.22242127 -215.17306 0 1415300 -215.17307 -215.17307 0.050370338 -0.068196094 0.16757488 0.051732226 -215.17307 0 1415400 -215.17307 -215.17307 6.70272e-05 0.00013216258 0.00042381093 -0.00035489191 -215.17307 0 1415496 -215.17307 -215.17307 -1.2184525e-05 0.00026316842 -0.00025563998 -4.4082012e-05 -215.17307 0 Loop time of 19.8152 on 1 procs for 477 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.172681022 -215.173065208 -215.173065208 Force two-norm initial, final = 0.278144 1.15495e-06 Force max component initial, final = 0.195619 8.1882e-07 Final line search alpha, max atom move = 1 8.1882e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.962 | 17.962 | 17.962 | 0.0 | 90.65 Neigh | 0.56894 | 0.56894 | 0.56894 | 0.0 | 2.87 Comm | 0.39764 | 0.39764 | 0.39764 | 0.0 | 2.01 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.021816 | 0.021816 | 0.021816 | 0.0 | 0.11 Other | | 0.8645 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 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 : 1415496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415496 -215.18523 -215.18523 -4.770833 36.820115 -22.559845 -28.57277 -215.18523 0 1415500 -215.18528 -215.18528 11.50819 6.1536727 -10.862301 39.233199 -215.18528 0 1415600 -215.18533 -215.18533 -1.1492139 -0.3459825 -1.9040823 -1.1975768 -215.18533 0 1415700 -215.18533 -215.18533 0.60076862 0.79863328 0.72889925 0.27477334 -215.18533 0 1415800 -215.18533 -215.18533 0.57454461 0.59084286 0.39686655 0.73592444 -215.18533 0 1415900 -215.18533 -215.18533 0.037034107 0.014298642 0.056818084 0.039985595 -215.18533 0 1416000 -215.18533 -215.18533 0.078290472 0.082242268 0.10280127 0.049827875 -215.18533 0 1416100 -215.18533 -215.18533 0.020063529 -0.011762969 0.043365778 0.028587777 -215.18533 0 1416134 -215.18533 -215.18533 0.00069075179 0.00069212906 -0.00012996737 0.0015100937 -215.18533 0 Loop time of 26.1186 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.185234971 -215.185332405 -215.185332405 Force two-norm initial, final = 0.162466 1.4458e-05 Force max component initial, final = 0.114592 4.69997e-06 Final line search alpha, max atom move = 1 4.69997e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.186 | 24.186 | 24.186 | 0.0 | 92.60 Neigh | 0.28036 | 0.28036 | 0.28036 | 0.0 | 1.07 Comm | 0.4661 | 0.4661 | 0.4661 | 0.0 | 1.78 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.042544 | 0.042544 | 0.042544 | 0.0 | 0.16 Other | | 1.143 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 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 : 1416134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416134 -215.18081 -215.18081 2.1912697 13.444346 -17.69499 10.824452 -215.18081 0 1416200 -215.18083 -215.18083 -0.69733988 -0.16138192 -0.27967166 -1.6509661 -215.18083 0 1416300 -215.18083 -215.18083 -0.26050024 0.16331154 -0.55288966 -0.39192262 -215.18083 0 1416400 -215.18083 -215.18083 -0.14557638 0.38039546 -0.3445897 -0.47253489 -215.18083 0 1416500 -215.18083 -215.18083 0.054994756 0.34926743 -0.23574667 0.051463506 -215.18083 0 1416600 -215.18083 -215.18083 -0.00023340681 -0.0019499559 0.0027996289 -0.0015498934 -215.18083 0 1416700 -215.18083 -215.18083 -6.7793388e-05 -2.3064624e-05 -5.1912221e-05 -0.00012840332 -215.18083 0 1416800 -215.18083 -215.18083 -3.2944773e-07 2.6582288e-06 -4.3246965e-06 6.7812452e-07 -215.18083 0 1416900 -215.18083 -215.18083 -3.0665543e-07 -6.0774064e-07 -7.8037281e-07 4.6814718e-07 -215.18083 0 1416985 -215.18083 -215.18083 -4.5253716e-09 -3.3979304e-09 -8.7931129e-09 -1.3850715e-09 -215.18083 0 Loop time of 34.4932 on 1 procs for 851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.180808707 -215.180832606 -215.180832606 Force two-norm initial, final = 0.0776275 3.45606e-11 Force max component initial, final = 0.0550687 2.73675e-11 Final line search alpha, max atom move = 1 2.73675e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.602 | 32.602 | 32.602 | 0.0 | 94.52 Neigh | 0.048611 | 0.048611 | 0.048611 | 0.0 | 0.14 Comm | 0.51607 | 0.51607 | 0.51607 | 0.0 | 1.50 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.00 Modify | 0.0023825 | 0.0023825 | 0.0023825 | 0.0 | 0.01 Other | | 1.324 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 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 : 1416985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416985 -215.15907 -215.15907 9.0001342 -11.242725 -12.002165 50.245293 -215.15907 0 1417000 -215.15926 -215.15926 -1.2365027 -1.7364966 -1.8071794 -0.16583223 -215.15926 0 1417100 -215.1593 -215.1593 0.40636595 -1.1014983 1.8907251 0.42987102 -215.1593 0 1417200 -215.1593 -215.1593 0.34214046 0.44083583 0.13531172 0.45027384 -215.1593 0 1417300 -215.15931 -215.15931 -0.12983647 -0.38671631 0.35540459 -0.3581977 -215.15931 0 1417400 -215.15931 -215.15931 0.0089588605 -0.056070993 0.039599219 0.043348355 -215.15931 0 1417500 -215.15931 -215.15931 -0.011394679 -0.022395356 0.0049055528 -0.016694234 -215.15931 0 1417600 -215.15931 -215.15931 0.022534711 -0.010462212 0.077852608 0.00021373582 -215.15931 0 1417700 -215.15931 -215.15931 0.0005244431 -0.00050712378 0.0011663408 0.00091411227 -215.15931 0 1417770 -215.15931 -215.15931 3.855374e-07 -1.663195e-06 -8.0043993e-06 1.0824207e-05 -215.15931 0 Loop time of 32.147 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.159073843 -215.159306049 -215.159306049 Force two-norm initial, final = 0.168216 3.16904e-07 Force max component initial, final = 0.156371 7.78715e-08 Final line search alpha, max atom move = 0.5 3.89358e-08 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.97 | 29.97 | 29.97 | 0.0 | 93.23 Neigh | 0.39481 | 0.39481 | 0.39481 | 0.0 | 1.23 Comm | 0.53262 | 0.53262 | 0.53262 | 0.0 | 1.66 Output | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.00 Modify | 0.0021043 | 0.0021043 | 0.0021043 | 0.0 | 0.01 Other | | 1.247 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 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 : 1417770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417770 -215.12171 -215.12171 16.046883 -34.251537 -6.0676808 88.459866 -215.12171 0 1417800 -215.12233 -215.12233 -1.1706375 1.2111631 -6.5106279 1.7875524 -215.12233 0 1417900 -215.12239 -215.12239 -0.12545414 0.43796239 -0.054308937 -0.76001588 -215.12239 0 1418000 -215.12239 -215.12239 0.15068678 0.060924771 -0.42172466 0.81286022 -215.12239 0 1418100 -215.12239 -215.12239 -0.011899587 0.098153494 -0.10879851 -0.025053748 -215.12239 0 1418200 -215.12239 -215.12239 0.00040492477 -0.00065262567 0.0022442982 -0.00037689817 -215.12239 0 1418300 -215.12239 -215.12239 0.00029008463 0.0002987661 0.00046387366 0.00010761413 -215.12239 0 1418308 -215.12239 -215.12239 1.4786718e-05 -0.00011233184 0.00019361269 -3.6920697e-05 -215.12239 0 Loop time of 22.2925 on 1 procs for 538 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.121712447 -215.122390014 -215.122390014 Force two-norm initial, final = 0.301806 7.13297e-07 Force max component initial, final = 0.275316 6.02637e-07 Final line search alpha, max atom move = 1 6.02637e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.469 | 20.469 | 20.469 | 0.0 | 91.82 Neigh | 0.52671 | 0.52671 | 0.52671 | 0.0 | 2.36 Comm | 0.33142 | 0.33142 | 0.33142 | 0.0 | 1.49 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.0014772 | 0.0014772 | 0.0014772 | 0.0 | 0.01 Other | | 0.9632 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 1418308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418308 -215.07204 -215.07204 21.705947 -53.887231 -0.47196832 119.47704 -215.07204 0 1418400 -215.07322 -215.07322 -3.9045772 -3.0548695 -8.5378424 -0.12101959 -215.07322 0 1418500 -215.07323 -215.07323 -0.74831121 -0.83165358 -0.73314143 -0.68013863 -215.07323 0 1418600 -215.07323 -215.07323 -0.066813834 0.039806134 -0.10670972 -0.13353792 -215.07323 0 1418666 -215.07323 -215.07323 -0.0037712001 -0.0037558914 -0.0044644631 -0.0030932458 -215.07323 0 Loop time of 15.1876 on 1 procs for 358 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.072035524 -215.073233006 -215.073233006 Force two-norm initial, final = 0.415734 2.70037e-05 Force max component initial, final = 0.371891 1.38975e-05 Final line search alpha, max atom move = 1 1.38975e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.654 | 13.654 | 13.654 | 0.0 | 89.90 Neigh | 0.6622 | 0.6622 | 0.6622 | 0.0 | 4.36 Comm | 0.3251 | 0.3251 | 0.3251 | 0.0 | 2.14 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.00 Modify | 0.02131 | 0.02131 | 0.02131 | 0.0 | 0.14 Other | | 0.5252 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 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 : 1418666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418666 -215.01424 -215.01424 26.0483 -67.35873 3.7930826 141.71055 -215.01424 0 1418700 -215.01575 -215.01575 0.89651599 1.5862392 1.8458832 -0.74257444 -215.01575 0 1418800 -215.01586 -215.01586 -4.2907396 -6.8863826 -3.482986 -2.5028501 -215.01586 0 1418900 -215.01587 -215.01587 0.6138248 0.72383404 0.37719596 0.7404444 -215.01587 0 1419000 -215.01587 -215.01587 0.43332256 0.53774875 -0.12116318 0.88338209 -215.01587 0 1419100 -215.01587 -215.01587 -0.35657964 -0.67731975 -0.035016054 -0.35740312 -215.01587 0 1419200 -215.01587 -215.01587 -0.11171262 -0.1354809 -0.1098292 -0.089827767 -215.01587 0 1419300 -215.01587 -215.01587 -0.017842962 -0.03964832 -0.0011612834 -0.012719283 -215.01587 0 1419400 -215.01587 -215.01587 0.0077401694 0.016880162 0.028036934 -0.021696587 -215.01587 0 1419500 -215.01587 -215.01587 4.333513e-05 5.0987934e-06 0.00010149154 2.341506e-05 -215.01587 0 1419600 -215.01587 -215.01587 2.3539638e-06 1.9656596e-06 4.4924409e-06 6.0379076e-07 -215.01587 0 1419700 -215.01587 -215.01587 1.051604e-08 6.785923e-09 1.2029811e-08 1.2732385e-08 -215.01587 0 1419757 -215.01587 -215.01587 -6.0408053e-09 -9.649944e-09 -1.8175644e-09 -6.6549076e-09 -215.01587 0 Loop time of 45.0218 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 = -215.014239358 -215.015869467 -215.015869467 Force two-norm initial, final = 0.497554 4.65521e-11 Force max component initial, final = 0.44116 3.00552e-11 Final line search alpha, max atom move = 1 3.00552e-11 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.355 | 41.355 | 41.355 | 0.0 | 91.86 Neigh | 1.0364 | 1.0364 | 1.0364 | 0.0 | 2.30 Comm | 0.87213 | 0.87213 | 0.87213 | 0.0 | 1.94 Output | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.00 Modify | 0.039672 | 0.039672 | 0.039672 | 0.0 | 0.09 Other | | 1.718 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74822 ave 74822 max 74822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74822 Ave neighs/atom = 645.017 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419757 -214.95271 -214.95271 27.254622 -77.468722 6.7835409 152.44905 -214.95271 0 1419800 -214.95444 -214.95444 10.7821 6.4799729 2.8688738 22.997454 -214.95444 0 1419900 -214.95456 -214.95456 0.036332955 0.37050663 -0.7156685 0.45416074 -214.95456 0 1420000 -214.95456 -214.95456 -0.80469842 -0.87513259 -0.57366832 -0.96529434 -214.95456 0 1420100 -214.95456 -214.95456 0.5827198 1.2775483 0.52700883 -0.056397742 -214.95456 0 1420200 -214.95456 -214.95456 0.032678911 -0.034918732 0.21758356 -0.084628096 -214.95456 0 1420300 -214.95456 -214.95456 0.00041906356 0.0057832315 -0.0022877768 -0.002238264 -214.95456 0 1420400 -214.95456 -214.95456 0.0018942571 0.00023721989 0.0027052963 0.0027402552 -214.95456 0 1420500 -214.95456 -214.95456 -1.7500053e-07 1.2481912e-05 -1.4034883e-05 1.0279697e-06 -214.95456 0 1420554 -214.95456 -214.95456 -1.0999112e-08 -1.1128045e-09 -3.82134e-09 -2.8063191e-08 -214.95456 0 Loop time of 33.3146 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.952710531 -214.954561844 -214.954561844 Force two-norm initial, final = 0.542323 1.16277e-10 Force max component initial, final = 0.474672 8.7361e-11 Final line search alpha, max atom move = 1 8.7361e-11 Iterations, force evaluations = 797 1593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.233 | 30.233 | 30.233 | 0.0 | 90.75 Neigh | 1.1505 | 1.1505 | 1.1505 | 0.0 | 3.45 Comm | 0.62078 | 0.62078 | 0.62078 | 0.0 | 1.86 Output | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.00 Modify | 0.0021234 | 0.0021234 | 0.0021234 | 0.0 | 0.01 Other | | 1.308 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 103 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420554 -214.98623 -214.98623 -13.893379 2.5739146 32.936346 -77.190397 -214.98623 0 1420600 -214.98668 -214.98668 4.1342632 2.5335419 8.4964409 1.3728068 -214.98668 0 1420700 -214.98671 -214.98671 0.00061695265 -0.378346 0.22741669 0.15278017 -214.98671 0 1420800 -214.98671 -214.98671 -0.14113504 0.0061259825 -0.3724226 -0.057108519 -214.98671 0 1420900 -214.98671 -214.98671 -0.016039017 0.43776982 -0.22699096 -0.25889591 -214.98671 0 1421000 -214.98671 -214.98671 -0.19417573 -0.37287329 -0.27137949 0.061725587 -214.98671 0 1421100 -214.98671 -214.98671 -0.13688505 -0.11795126 -0.17975303 -0.11295085 -214.98671 0 1421200 -214.98671 -214.98671 -0.011056602 -0.0051564971 -0.021163079 -0.0068502287 -214.98671 0 1421300 -214.98671 -214.98671 0.00014428924 0.0037114442 -0.0025083716 -0.00077020497 -214.98671 0 1421336 -214.98671 -214.98671 -5.0045465e-07 -2.2865021e-06 -2.5437703e-05 2.6222841e-05 -214.98671 0 Loop time of 32.4043 on 1 procs for 782 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 = -214.986225983 -214.986712282 -214.986712282 Force two-norm initial, final = 0.266324 2.62838e-07 Force max component initial, final = 0.240389 8.16725e-08 Final line search alpha, max atom move = 0.5 4.08362e-08 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.441 | 29.441 | 29.441 | 0.0 | 90.86 Neigh | 0.86911 | 0.86911 | 0.86911 | 0.0 | 2.68 Comm | 0.73356 | 0.73356 | 0.73356 | 0.0 | 2.26 Output | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.00 Modify | 0.0021338 | 0.0021338 | 0.0021338 | 0.0 | 0.01 Other | | 1.358 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421336 -214.92731 -214.92731 26.251266 -80.901972 14.415655 145.24012 -214.92731 0 1421400 -214.92892 -214.92892 -0.19942879 5.0824497 -0.54042697 -5.1403091 -214.92892 0 1421500 -214.92896 -214.92896 0.3676897 0.25387712 -0.028596441 0.87778842 -214.92896 0 1421600 -214.92896 -214.92896 0.13175672 0.17171103 0.2249084 -0.001349265 -214.92896 0 1421700 -214.92896 -214.92896 -0.0020630156 -0.00067091267 -0.00095840965 -0.0045597245 -214.92896 0 1421800 -214.92896 -214.92896 -5.7400972e-05 -5.2280565e-05 -5.0024307e-05 -6.9898043e-05 -214.92896 0 1421900 -214.92896 -214.92896 -5.6342161e-06 -4.3861506e-05 -4.9182245e-05 7.6141103e-05 -214.92896 0 1421970 -214.92896 -214.92896 6.9718127e-07 1.2182484e-06 1.3058831e-06 -4.3258774e-07 -214.92896 0 Loop time of 26.45 on 1 procs for 634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.927306781 -214.928958981 -214.928958981 Force two-norm initial, final = 0.528257 6.029e-09 Force max component initial, final = 0.452266 4.06665e-09 Final line search alpha, max atom move = 1 4.06665e-09 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.916 | 23.916 | 23.916 | 0.0 | 90.42 Neigh | 0.92472 | 0.92472 | 0.92472 | 0.0 | 3.50 Comm | 0.4971 | 0.4971 | 0.4971 | 0.0 | 1.88 Output | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.00 Modify | 0.022067 | 0.022067 | 0.022067 | 0.0 | 0.08 Other | | 1.09 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421970 -214.87238 -214.87238 24.674147 -79.213861 14.368468 138.86783 -214.87238 0 1422000 -214.87376 -214.87376 -2.6027072 0.38321857 -3.0701658 -5.1211743 -214.87376 0 1422100 -214.87386 -214.87386 -1.4787503 -1.2109259 -2.4442647 -0.78106015 -214.87386 0 1422200 -214.87386 -214.87386 0.34642899 0.60668925 0.054302463 0.37829526 -214.87386 0 1422300 -214.87386 -214.87386 0.030401052 0.21387062 0.20144949 -0.32411695 -214.87386 0 1422400 -214.87387 -214.87387 -0.030295147 -0.031283862 -7.7960148e-05 -0.059523619 -214.87387 0 1422500 -214.87387 -214.87387 0.0086607657 0.0056947883 0.0052307876 0.015056721 -214.87387 0 1422600 -214.87387 -214.87387 0.0030086848 0.010383979 0.0015954041 -0.0029533288 -214.87387 0 1422700 -214.87387 -214.87387 -7.177806e-06 -4.1497739e-06 1.2128474e-05 -2.9512118e-05 -214.87387 0 1422714 -214.87387 -214.87387 2.9625439e-07 -4.4339756e-06 5.9327206e-06 -6.0998184e-07 -214.87387 0 Loop time of 30.7514 on 1 procs for 744 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -214.872375765 -214.873865174 -214.873865174 Force two-norm initial, final = 0.508104 2.32576e-07 Force max component initial, final = 0.432503 6.02369e-08 Final line search alpha, max atom move = 0.5 3.01185e-08 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.148 | 28.148 | 28.148 | 0.0 | 91.53 Neigh | 0.85802 | 0.85802 | 0.85802 | 0.0 | 2.79 Comm | 0.53306 | 0.53306 | 0.53306 | 0.0 | 1.73 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.00 Modify | 0.0020404 | 0.0020404 | 0.0020404 | 0.0 | 0.01 Other | | 1.21 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422714 -214.82319 -214.82319 22.566449 -71.604005 13.287684 126.01567 -214.82319 0 1422800 -214.82437 -214.82437 -1.8918132 -0.90054303 -0.39560842 -4.3792882 -214.82437 0 1422900 -214.82439 -214.82439 0.27790365 0.73474753 0.26208877 -0.16312536 -214.82439 0 1423000 -214.82439 -214.82439 0.0093022418 -0.0035624791 0.032455717 -0.00098651262 -214.82439 0 1423100 -214.82439 -214.82439 -0.064584504 -0.10891386 -0.055354884 -0.029484763 -214.82439 0 1423200 -214.82439 -214.82439 0.00041417596 0.0021531773 -0.0090403724 0.008129723 -214.82439 0 1423300 -214.82439 -214.82439 1.5213289e-05 1.872106e-05 1.3573213e-05 1.3345595e-05 -214.82439 0 1423400 -214.82439 -214.82439 -1.0229808e-07 -1.1311404e-06 5.6385881e-07 2.6038733e-07 -214.82439 0 1423430 -214.82439 -214.82439 1.0791393e-07 3.943797e-07 2.8978898e-07 -3.604269e-07 -214.82439 0 Loop time of 29.6612 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 = energy tolerance Energy initial, next-to-last, final = -214.823193222 -214.824392719 -214.824392719 Force two-norm initial, final = 0.460662 1.90881e-09 Force max component initial, final = 0.392544 1.22902e-09 Final line search alpha, max atom move = 1 1.22902e-09 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.158 | 27.158 | 27.158 | 0.0 | 91.56 Neigh | 0.75654 | 0.75654 | 0.75654 | 0.0 | 2.55 Comm | 0.49224 | 0.49224 | 0.49224 | 0.0 | 1.66 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.001987 | 0.001987 | 0.001987 | 0.0 | 0.01 Other | | 1.252 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423430 -214.78202 -214.78202 18.779669 -60.475635 11.155525 105.65912 -214.78202 0 1423500 -214.78283 -214.78283 1.3622056 -1.6147608 1.2296432 4.4717345 -214.78283 0 1423600 -214.78286 -214.78286 0.27073602 0.44318628 -0.1746866 0.54370839 -214.78286 0 1423700 -214.78286 -214.78286 0.096193728 0.013728745 0.1486494 0.12620304 -214.78286 0 1423800 -214.78286 -214.78286 -0.00041090652 -0.094544804 0.08471988 0.008592204 -214.78286 0 1423900 -214.78286 -214.78286 -0.0026056424 -0.00045845944 -0.008799701 0.0014412332 -214.78286 0 1424000 -214.78286 -214.78286 -3.1110328e-05 0.00010069517 -0.00011633375 -7.7692402e-05 -214.78286 0 1424100 -214.78286 -214.78286 7.3885471e-08 3.9943238e-07 -1.5507185e-07 -2.2704115e-08 -214.78286 0 1424200 -214.78286 -214.78286 -2.9636051e-09 2.7819308e-08 -1.4095944e-09 -3.5300529e-08 -214.78286 0 1424300 -214.78286 -214.78286 -5.5307727e-09 -1.7822353e-10 -1.4326465e-08 -2.0876299e-09 -214.78286 0 1424400 -214.78286 -214.78286 -2.674982e-10 8.9069905e-11 -1.5742414e-10 -7.3414036e-10 -214.78286 0 1424500 -214.78286 -214.78286 3.5628726e-10 5.2797164e-10 6.8849784e-10 -1.476077e-10 -214.78286 0 1424600 -214.78286 -214.78286 3.9200373e-10 -2.9939326e-11 -4.652454e-11 1.2524751e-09 -214.78286 0 1424629 -214.78286 -214.78286 3.70486e-11 1.0649783e-09 -8.4955044e-10 -1.0428209e-10 -214.78286 0 Loop time of 49.3164 on 1 procs for 1199 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.782017925 -214.782857278 -214.782857278 Force two-norm initial, final = 0.386988 4.39047e-12 Force max component initial, final = 0.329187 3.31913e-12 Final line search alpha, max atom move = 1 3.31913e-12 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.626 | 45.626 | 45.626 | 0.0 | 92.52 Neigh | 0.77335 | 0.77335 | 0.77335 | 0.0 | 1.57 Comm | 0.93251 | 0.93251 | 0.93251 | 0.0 | 1.89 Output | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.00 Modify | 0.060555 | 0.060555 | 0.060555 | 0.0 | 0.12 Other | | 1.924 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424629 -214.75045 -214.75045 14.204111 -47.327027 8.5196741 81.419685 -214.75045 0 1424700 -214.75094 -214.75094 -0.17893408 -2.6335485 1.0562615 1.0404847 -214.75094 0 1424800 -214.75095 -214.75095 -0.063521419 0.08570951 -0.011208892 -0.26506488 -214.75095 0 1424900 -214.75095 -214.75095 0.26644395 0.17026912 0.30616145 0.32290127 -214.75095 0 1425000 -214.75095 -214.75095 0.006879296 -0.015751921 -0.014556705 0.050946514 -214.75095 0 1425100 -214.75095 -214.75095 -0.0078798388 -0.0071702996 -0.0071386562 -0.0093305606 -214.75095 0 1425200 -214.75095 -214.75095 -1.174244e-06 -1.7031236e-06 -1.1654734e-06 -6.54135e-07 -214.75095 0 1425300 -214.75095 -214.75095 -1.1501693e-06 -4.8618875e-06 2.792493e-06 -1.3811133e-06 -214.75095 0 1425400 -214.75095 -214.75095 -5.2511079e-08 -7.2865056e-08 -3.6498976e-08 -4.8169207e-08 -214.75095 0 1425469 -214.75095 -214.75095 3.03708e-09 -6.7708813e-09 1.0615769e-08 5.2663528e-09 -214.75095 0 Loop time of 36.4221 on 1 procs for 840 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 = -214.750453835 -214.750948876 -214.750948876 Force two-norm initial, final = 0.299299 4.39906e-11 Force max component initial, final = 0.253703 3.308e-11 Final line search alpha, max atom move = 1 3.308e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.974 | 33.974 | 33.974 | 0.0 | 93.28 Neigh | 0.48263 | 0.48263 | 0.48263 | 0.0 | 1.33 Comm | 0.57976 | 0.57976 | 0.57976 | 0.0 | 1.59 Output | 0.020805 | 0.020805 | 0.020805 | 0.0 | 0.06 Modify | 0.0027192 | 0.0027192 | 0.0027192 | 0.0 | 0.01 Other | | 1.363 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 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 : 1425469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425469 -214.72962 -214.72962 9.599461 -31.069851 5.8199119 54.048322 -214.72962 0 1425500 -214.72983 -214.72983 -2.1799875 -4.2324717 -5.9419561 3.6344653 -214.72983 0 1425600 -214.72984 -214.72984 0.22162215 0.97659163 -0.11252674 -0.19919844 -214.72984 0 1425700 -214.72984 -214.72984 -0.24241956 -0.32924005 -0.022462866 -0.37555577 -214.72984 0 1425800 -214.72984 -214.72984 -0.049060305 -0.22987512 -0.25800864 0.34070285 -214.72984 0 1425900 -214.72984 -214.72984 0.0017530138 0.12047408 -0.035696803 -0.079518237 -214.72984 0 1426000 -214.72984 -214.72984 -0.025572579 9.8295691e-05 -0.044996511 -0.031819522 -214.72984 0 1426100 -214.72984 -214.72984 8.1576012e-05 0.00339709 -0.0019726217 -0.0011797402 -214.72984 0 1426200 -214.72984 -214.72984 -0.00017941969 -0.00020092852 -0.00013791084 -0.00019941971 -214.72984 0 1426226 -214.72984 -214.72984 -1.2842055e-06 6.1488981e-07 -3.0480811e-05 2.6013305e-05 -214.72984 0 Loop time of 33.0093 on 1 procs for 757 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 = -214.729624099 -214.729842997 -214.729842997 Force two-norm initial, final = 0.198215 3.44305e-07 Force max component initial, final = 0.168432 9.49909e-08 Final line search alpha, max atom move = 1 9.49909e-08 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.809 | 30.809 | 30.809 | 0.0 | 93.33 Neigh | 0.5124 | 0.5124 | 0.5124 | 0.0 | 1.55 Comm | 0.56322 | 0.56322 | 0.56322 | 0.0 | 1.71 Output | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.00 Modify | 0.022755 | 0.022755 | 0.022755 | 0.0 | 0.07 Other | | 1.101 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9585 ave 9585 max 9585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75034 ave 75034 max 75034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75034 Ave neighs/atom = 646.845 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 : 1426226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426226 -214.72022 -214.72022 3.9516495 -14.567947 2.4196808 24.003214 -214.72022 0 1426300 -214.72027 -214.72027 -0.038480144 0.017866733 -0.024483338 -0.10882383 -214.72027 0 1426400 -214.72027 -214.72027 0.032175584 -0.0078171318 0.020386852 0.083957031 -214.72027 0 1426500 -214.72027 -214.72027 0.04886726 -0.039470888 -0.058715185 0.24478785 -214.72027 0 1426600 -214.72027 -214.72027 0.0059679948 0.0097527078 0.0058969929 0.0022542839 -214.72027 0 1426664 -214.72027 -214.72027 -2.3776346e-05 -0.00011211653 -7.6980828e-05 0.00011776832 -214.72027 0 Loop time of 19.0026 on 1 procs for 438 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 = -214.720222046 -214.720270545 -214.720270545 Force two-norm initial, final = 0.0893636 6.87001e-07 Force max component initial, final = 0.0748073 3.67022e-07 Final line search alpha, max atom move = 1 3.67022e-07 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.674 | 17.674 | 17.674 | 0.0 | 93.01 Neigh | 0.21782 | 0.21782 | 0.21782 | 0.0 | 1.15 Comm | 0.22983 | 0.22983 | 0.22983 | 0.0 | 1.21 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0012097 | 0.0012097 | 0.0012097 | 0.0 | 0.01 Other | | 0.8792 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9585 ave 9585 max 9585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75046 ave 75046 max 75046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75046 Ave neighs/atom = 646.948 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 : 1426664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426664 -214.72252 -214.72252 -1.1697352 3.0220756 -0.82493977 -5.7063414 -214.72252 0 1426700 -214.72253 -214.72253 0.696113 1.0373719 0.53311781 0.51784927 -214.72253 0 1426800 -214.72253 -214.72253 0.20499083 0.17875614 -0.048171762 0.48438812 -214.72253 0 1426900 -214.72253 -214.72253 0.076524979 -0.088956515 0.25276723 0.065764219 -214.72253 0 1427000 -214.72253 -214.72253 0.097922772 0.31463748 0.018674412 -0.039543578 -214.72253 0 1427100 -214.72253 -214.72253 0.030813816 0.045565514 0.24152659 -0.19465065 -214.72253 0 1427200 -214.72253 -214.72253 0.00011255878 0.00022483027 9.9620998e-05 1.3225062e-05 -214.72253 0 1427300 -214.72253 -214.72253 3.2133474e-05 0.00026865475 -0.0001518441 -2.0410224e-05 -214.72253 0 1427387 -214.72253 -214.72253 4.9538109e-06 9.4679919e-06 9.4476239e-06 -4.054183e-06 -214.72253 0 Loop time of 31.1076 on 1 procs for 723 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 = -214.722520081 -214.722527711 -214.722527711 Force two-norm initial, final = 0.0213126 4.40642e-08 Force max component initial, final = 0.0177847 2.95079e-08 Final line search alpha, max atom move = 1 2.95079e-08 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.92 | 28.92 | 28.92 | 0.0 | 92.97 Neigh | 0.093929 | 0.093929 | 0.093929 | 0.0 | 0.30 Comm | 0.57585 | 0.57585 | 0.57585 | 0.0 | 1.85 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.00 Modify | 0.038728 | 0.038728 | 0.038728 | 0.0 | 0.12 Other | | 1.478 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75018 ave 75018 max 75018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75018 Ave neighs/atom = 646.707 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 : 1427387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427387 -214.73646 -214.73646 -6.0344006 20.462425 -3.6111435 -34.954483 -214.73646 0 1427400 -214.73653 -214.73653 -1.4383902 -4.0890725 -0.97726958 0.75117162 -214.73653 0 1427500 -214.73655 -214.73655 0.15828619 0.039674246 0.25950416 0.17568016 -214.73655 0 1427600 -214.73655 -214.73655 0.0965615 0.37390927 -0.13416014 0.049935368 -214.73655 0 1427700 -214.73655 -214.73655 0.0010723623 0.071747594 -0.086735949 0.018205442 -214.73655 0 1427800 -214.73655 -214.73655 0.0011428851 -0.0089561995 0.0092544296 0.0031304253 -214.73655 0 1427900 -214.73655 -214.73655 1.3169987e-05 -2.007671e-05 6.4520288e-06 5.3134642e-05 -214.73655 0 1428000 -214.73655 -214.73655 9.8203172e-08 -7.1522874e-07 5.6374997e-07 4.4608828e-07 -214.73655 0 1428100 -214.73655 -214.73655 -4.3100123e-10 1.5659851e-10 -7.2251709e-11 -1.3773505e-09 -214.73655 0 1428188 -214.73655 -214.73655 -7.1968946e-11 3.0490785e-10 5.3708191e-11 -5.7452288e-10 -214.73655 0 Loop time of 34.8035 on 1 procs for 801 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 = -214.736457145 -214.736554773 -214.736554773 Force two-norm initial, final = 0.12883 2.17695e-12 Force max component initial, final = 0.10894 1.79064e-12 Final line search alpha, max atom move = 1 1.79064e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.389 | 32.389 | 32.389 | 0.0 | 93.06 Neigh | 0.45466 | 0.45466 | 0.45466 | 0.0 | 1.31 Comm | 0.63242 | 0.63242 | 0.63242 | 0.0 | 1.82 Output | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.00 Modify | 0.0027318 | 0.0027318 | 0.0027318 | 0.0 | 0.01 Other | | 1.324 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75010 ave 75010 max 75010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75010 Ave neighs/atom = 646.638 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 : 1428188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428188 -214.76159 -214.76159 -10.63533 36.967661 -6.0557769 -62.817873 -214.76159 0 1428200 -214.76183 -214.76183 1.1426485 1.4973673 1.5664994 0.36407897 -214.76183 0 1428300 -214.7619 -214.7619 -0.021529485 -0.1474209 -0.04644685 0.12927929 -214.7619 0 1428400 -214.7619 -214.7619 -0.010984374 0.0092822377 -0.037664121 -0.0045712388 -214.7619 0 1428500 -214.7619 -214.7619 -0.053836858 -0.044491978 -0.0082658175 -0.10875278 -214.7619 0 1428600 -214.7619 -214.7619 0.082087979 0.056522282 0.099098636 0.090643018 -214.7619 0 1428700 -214.7619 -214.7619 -0.00049148763 -0.0018602727 0.00031350906 7.23007e-05 -214.7619 0 1428731 -214.7619 -214.7619 -7.6602538e-05 -2.5974525e-05 0.00053111821 -0.0007349513 -214.7619 0 Loop time of 24.0456 on 1 procs for 543 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 = -214.761591704 -214.7618981 -214.7618981 Force two-norm initial, final = 0.23155 2.8348e-06 Force max component initial, final = 0.19577 2.29061e-06 Final line search alpha, max atom move = 1 2.29061e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.953 | 21.953 | 21.953 | 0.0 | 91.30 Neigh | 0.71822 | 0.71822 | 0.71822 | 0.0 | 2.99 Comm | 0.50318 | 0.50318 | 0.50318 | 0.0 | 2.09 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.001574 | 0.001574 | 0.001574 | 0.0 | 0.01 Other | | 0.8694 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 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 : 1428731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428731 -214.79706 -214.79706 -15.316493 50.936989 -9.0703653 -87.816104 -214.79706 0 1428800 -214.79763 -214.79763 -2.354719 -2.8096823 -2.6504635 -1.6040113 -214.79763 0 1428900 -214.79766 -214.79766 0.3343268 0.1573308 0.24932439 0.59632521 -214.79766 0 1429000 -214.79766 -214.79766 -0.089181474 0.24127369 -0.26571785 -0.24310026 -214.79766 0 1429100 -214.79766 -214.79766 -0.00077434948 -0.0044115793 0.0090044207 -0.0069158898 -214.79766 0 1429200 -214.79766 -214.79766 6.2748882e-05 0.0013726969 0.0039131283 -0.0050975786 -214.79766 0 1429300 -214.79766 -214.79766 0.0005528573 0.00058913196 0.000494705 0.00057473495 -214.79766 0 1429400 -214.79766 -214.79766 2.5160554e-05 -3.4461208e-05 9.1736466e-05 1.8206403e-05 -214.79766 0 1429500 -214.79766 -214.79766 -3.1045036e-05 -3.1162696e-05 -3.2645176e-05 -2.9327236e-05 -214.79766 0 1429600 -214.79766 -214.79766 3.2484204e-09 3.8978361e-09 1.5505529e-09 4.2968722e-09 -214.79766 0 1429700 -214.79766 -214.79766 4.6974551e-09 9.3761434e-09 -1.5640632e-10 4.8726281e-09 -214.79766 0 1429789 -214.79766 -214.79766 -8.6073968e-11 -1.5824238e-10 -1.8210412e-10 8.2124597e-11 -214.79766 0 Loop time of 45.7204 on 1 procs for 1058 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 = -214.797055304 -214.797659576 -214.797659576 Force two-norm initial, final = 0.322681 1.49895e-12 Force max component initial, final = 0.273653 5.67449e-13 Final line search alpha, max atom move = 1 5.67449e-13 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.838 | 41.838 | 41.838 | 0.0 | 91.51 Neigh | 1.151 | 1.151 | 1.151 | 0.0 | 2.52 Comm | 0.72551 | 0.72551 | 0.72551 | 0.0 | 1.59 Output | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.00 Modify | 0.003005 | 0.003005 | 0.003005 | 0.0 | 0.01 Other | | 2.002 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 Neighbor list builds = 99 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429789 -214.84153 -214.84153 -19.427072 62.846073 -11.091691 -110.0356 -214.84153 0 1429800 -214.84227 -214.84227 -6.0992248 -2.857405 -7.8024931 -7.6377762 -214.84227 0 1429900 -214.84248 -214.84248 0.46410135 -0.78593036 1.6482582 0.52997618 -214.84248 0 1430000 -214.84248 -214.84248 -0.42686244 -0.82568305 -0.34200233 -0.11290193 -214.84248 0 1430100 -214.84248 -214.84248 -0.028620235 -0.0034809795 -0.02670151 -0.055678216 -214.84248 0 1430200 -214.84248 -214.84248 0.034561271 0.06485869 0.010644336 0.028180788 -214.84248 0 1430300 -214.84248 -214.84248 0.017719473 0.012512497 0.016072148 0.024573775 -214.84248 0 1430361 -214.84248 -214.84248 -0.0032587659 -0.01469744 0.0038384881 0.0010826541 -214.84248 0 Loop time of 23.9275 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 = -214.841532579 -214.842482471 -214.842482471 Force two-norm initial, final = 0.402623 4.76082e-05 Force max component initial, final = 0.342853 4.57777e-05 Final line search alpha, max atom move = 1 4.57777e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.885 | 21.885 | 21.885 | 0.0 | 91.46 Neigh | 0.75017 | 0.75017 | 0.75017 | 0.0 | 3.14 Comm | 0.34584 | 0.34584 | 0.34584 | 0.0 | 1.45 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0015557 | 0.0015557 | 0.0015557 | 0.0 | 0.01 Other | | 0.9445 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430361 -214.89317 -214.89317 -22.649092 70.987132 -13.252273 -125.68214 -214.89317 0 1430400 -214.89436 -214.89436 9.0393598 18.371718 13.365574 -4.6192127 -214.89436 0 1430500 -214.89444 -214.89444 -0.18778372 1.2509298 -1.0518352 -0.76244577 -214.89444 0 1430600 -214.89445 -214.89445 0.17434705 0.082702053 0.23659216 0.20374694 -214.89445 0 1430700 -214.89445 -214.89445 -0.025858485 -0.012731615 -0.06161318 -0.0032306601 -214.89445 0 1430789 -214.89445 -214.89445 9.8220418e-05 0.00039550464 -2.4441973e-05 -7.6401409e-05 -214.89445 0 Loop time of 18.1385 on 1 procs for 428 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.893170887 -214.894445283 -214.894445283 Force two-norm initial, final = 0.458885 3.79113e-06 Force max component initial, final = 0.391545 1.2316e-06 Final line search alpha, max atom move = 1 1.2316e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.255 | 16.255 | 16.255 | 0.0 | 89.62 Neigh | 0.77826 | 0.77826 | 0.77826 | 0.0 | 4.29 Comm | 0.38382 | 0.38382 | 0.38382 | 0.0 | 2.12 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.0012 | 0.0012 | 0.0012 | 0.0 | 0.01 Other | | 0.7198 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430789 -214.94946 -214.94946 -24.517243 76.196684 -14.069727 -135.67869 -214.94946 0 1430800 -214.95063 -214.95063 -4.166723 1.5851447 -9.8611483 -4.2241653 -214.95063 0 1430900 -214.95096 -214.95096 0.066562929 0.68709172 3.6492891 -4.136692 -214.95096 0 1431000 -214.95098 -214.95098 -0.42243942 -0.46112099 -0.17549173 -0.63070552 -214.95098 0 1431100 -214.95098 -214.95098 -0.11489146 0.39492154 0.11827996 -0.85787586 -214.95098 0 1431200 -214.95098 -214.95098 -0.05262068 -0.097482582 -0.1642538 0.10387434 -214.95098 0 1431300 -214.95098 -214.95098 -0.013282503 0.0060483908 -0.060674209 0.014778308 -214.95098 0 1431400 -214.95098 -214.95098 -0.012245212 -0.0047196877 -0.02976231 -0.0022536382 -214.95098 0 1431500 -214.95098 -214.95098 -0.00019382037 0.0012803816 0.0011944676 -0.0030563102 -214.95098 0 1431519 -214.95098 -214.95098 -9.5373422e-05 -3.5572502e-05 -0.00014751858 -0.00010302919 -214.95098 0 Loop time of 30.7048 on 1 procs for 730 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.949464054 -214.950979493 -214.950979493 Force two-norm initial, final = 0.494621 7.60951e-06 Force max component initial, final = 0.422616 1.5995e-06 Final line search alpha, max atom move = 1 1.5995e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.579 | 27.579 | 27.579 | 0.0 | 89.82 Neigh | 1.1845 | 1.1845 | 1.1845 | 0.0 | 3.86 Comm | 0.60844 | 0.60844 | 0.60844 | 0.0 | 1.98 Output | 0.02095 | 0.02095 | 0.02095 | 0.0 | 0.07 Modify | 0.0020247 | 0.0020247 | 0.0020247 | 0.0 | 0.01 Other | | 1.31 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431519 -215.00728 -215.00728 -24.456456 76.980373 -13.452853 -136.89689 -215.00728 0 1431600 -215.00883 -215.00883 0.78389343 -0.81280597 2.9020063 0.26247999 -215.00883 0 1431700 -215.00886 -215.00886 -1.2628128 0.19865373 -5.1323284 1.1452362 -215.00886 0 1431800 -215.00887 -215.00887 0.14981078 0.4309207 -0.029212231 0.047723859 -215.00887 0 1431900 -215.00887 -215.00887 0.0070704506 0.011870966 0.014084953 -0.0047445676 -215.00887 0 1432000 -215.00887 -215.00887 0.010319431 0.023637512 0.0035548677 0.0037659114 -215.00887 0 1432100 -215.00887 -215.00887 0.00012207849 0.0005035426 0.00023336834 -0.00037067548 -215.00887 0 1432200 -215.00887 -215.00887 -1.9825959e-05 -0.00013681098 0.00029842478 -0.00022109168 -215.00887 0 1432300 -215.00887 -215.00887 -1.3613919e-07 -3.1083053e-07 2.0547305e-07 -3.030601e-07 -215.00887 0 1432400 -215.00887 -215.00887 -4.0288729e-09 6.0805522e-09 -1.1248843e-08 -6.9183276e-09 -215.00887 0 1432500 -215.00887 -215.00887 1.1114227e-09 4.7630284e-09 6.9928232e-10 -2.1280427e-09 -215.00887 0 1432527 -215.00887 -215.00887 8.9797944e-10 -9.4964287e-10 1.2684243e-09 2.375157e-09 -215.00887 0 Loop time of 42.0894 on 1 procs for 1008 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.007278952 -215.008867597 -215.008867597 Force two-norm initial, final = 0.499091 9.3377e-12 Force max component initial, final = 0.426331 7.39824e-12 Final line search alpha, max atom move = 1 7.39824e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.725 | 38.725 | 38.725 | 0.0 | 92.01 Neigh | 1.1273 | 1.1273 | 1.1273 | 0.0 | 2.68 Comm | 0.68537 | 0.68537 | 0.68537 | 0.0 | 1.63 Output | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.00 Modify | 0.0027807 | 0.0027807 | 0.0027807 | 0.0 | 0.01 Other | | 1.548 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432527 -215.0628 -215.0628 -23.395309 71.88551 -12.004597 -130.06684 -215.0628 0 1432600 -215.06423 -215.06423 1.4686893 1.7842081 3.3927727 -0.77091276 -215.06423 0 1432700 -215.06425 -215.06425 -0.38131798 -0.6629158 -0.52927199 0.048233849 -215.06425 0 1432800 -215.06426 -215.06426 -0.60775781 -0.28606139 -1.4819074 -0.055304671 -215.06426 0 1432900 -215.06426 -215.06426 -0.13035189 -0.47458535 0.53872712 -0.45519745 -215.06426 0 1433000 -215.06427 -215.06427 0.26646802 0.42666128 -0.0042211974 0.37696398 -215.06427 0 1433100 -215.06427 -215.06427 -0.035049935 -0.16486077 0.10986828 -0.050157319 -215.06427 0 1433200 -215.06427 -215.06427 0.21031841 0.11141063 0.39078892 0.12875568 -215.06427 0 1433300 -215.06427 -215.06427 -0.0032040419 -0.0016393207 -0.0045016611 -0.0034711439 -215.06427 0 1433400 -215.06427 -215.06427 -2.9617259e-05 1.2400835e-05 1.7885232e-05 -0.00011913784 -215.06427 0 1433500 -215.06427 -215.06427 -2.1568146e-06 1.9400514e-07 4.8981309e-06 -1.156258e-05 -215.06427 0 1433600 -215.06427 -215.06427 -2.4353849e-08 -1.2219867e-08 -5.8040577e-09 -5.5037624e-08 -215.06427 0 1433700 -215.06427 -215.06427 -3.0183226e-09 2.4194297e-09 -7.3705754e-09 -4.1038222e-09 -215.06427 0 1433702 -215.06427 -215.06427 5.4918518e-09 -3.402022e-09 1.3372809e-08 6.5047688e-09 -215.06427 0 Loop time of 48.5633 on 1 procs for 1175 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.062799536 -215.064267181 -215.064267181 Force two-norm initial, final = 0.472141 4.85411e-11 Force max component initial, final = 0.404988 4.16369e-11 Final line search alpha, max atom move = 1 4.16369e-11 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.997 | 44.997 | 44.997 | 0.0 | 92.66 Neigh | 0.88576 | 0.88576 | 0.88576 | 0.0 | 1.82 Comm | 0.86765 | 0.86765 | 0.86765 | 0.0 | 1.79 Output | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.00 Modify | 0.0033033 | 0.0033033 | 0.0033033 | 0.0 | 0.01 Other | | 1.809 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433702 -215.11184 -215.11184 -20.216808 61.391986 -9.0436983 -112.99871 -215.11184 0 1433800 -215.11296 -215.11296 -1.5323171 0.4857162 -1.9483883 -3.1342792 -215.11296 0 1433900 -215.11297 -215.11297 1.4411863 2.0214716 1.4477311 0.85435618 -215.11297 0 1434000 -215.11298 -215.11298 0.073150023 -0.19036482 0.21297165 0.19684324 -215.11298 0 1434100 -215.11298 -215.11298 0.0096998947 -0.02447424 0.031213164 0.02236076 -215.11298 0 1434200 -215.11298 -215.11298 -0.0004242776 -0.00022627188 -0.00059874947 -0.00044781143 -215.11298 0 1434300 -215.11298 -215.11298 0.00031432193 0.000436521 0.00022672195 0.00027972283 -215.11298 0 1434400 -215.11298 -215.11298 -5.1237716e-06 -8.1757577e-06 -2.5398908e-06 -4.6556663e-06 -215.11298 0 1434461 -215.11298 -215.11298 -6.5495566e-08 -1.4944663e-07 -1.4480212e-07 9.7762055e-08 -215.11298 0 Loop time of 31.6449 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.111835832 -215.112975871 -215.112975871 Force two-norm initial, final = 0.40842 2.37857e-09 Force max component initial, final = 0.351785 4.65058e-10 Final line search alpha, max atom move = 0.5 2.32529e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.176 | 29.176 | 29.176 | 0.0 | 92.20 Neigh | 0.90887 | 0.90887 | 0.90887 | 0.0 | 2.87 Comm | 0.46509 | 0.46509 | 0.46509 | 0.0 | 1.47 Output | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.00 Modify | 0.002079 | 0.002079 | 0.002079 | 0.0 | 0.01 Other | | 1.093 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434461 -215.15012 -215.15012 -15.543197 46.157367 -4.9781918 -87.808766 -215.15012 0 1434500 -215.15078 -215.15078 5.088162 7.1030693 3.6782081 4.4832086 -215.15078 0 1434600 -215.15082 -215.15082 -0.21738331 -0.063964265 -0.069903379 -0.5182823 -215.15082 0 1434700 -215.15082 -215.15082 -0.34371401 -0.28291155 -0.61510208 -0.13312841 -215.15082 0 1434800 -215.15082 -215.15082 -0.037426431 -0.14517541 -0.10213319 0.13502931 -215.15082 0 1434900 -215.15082 -215.15082 -0.00051348866 0.10072039 -0.045120236 -0.057140625 -215.15082 0 1435000 -215.15082 -215.15082 -0.0138556 -0.016223041 -0.01573927 -0.0096044881 -215.15082 0 1435100 -215.15082 -215.15082 -4.5102551e-05 -0.00063677938 0.00055780356 -5.6331831e-05 -215.15082 0 1435200 -215.15082 -215.15082 -1.2897501e-07 -3.1531192e-06 -8.030026e-07 3.5691968e-06 -215.15082 0 1435250 -215.15082 -215.15082 -1.0643667e-08 -2.0288036e-08 2.4754323e-09 -1.4118397e-08 -215.15082 0 Loop time of 32.6309 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.150124784 -215.150822948 -215.150822948 Force two-norm initial, final = 0.31478 9.19389e-11 Force max component initial, final = 0.273326 6.3131e-11 Final line search alpha, max atom move = 1 6.3131e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.343 | 30.343 | 30.343 | 0.0 | 92.99 Neigh | 0.63664 | 0.63664 | 0.63664 | 0.0 | 1.95 Comm | 0.44587 | 0.44587 | 0.44587 | 0.0 | 1.37 Output | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.00 Modify | 0.0021508 | 0.0021508 | 0.0021508 | 0.0 | 0.01 Other | | 1.202 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74934 ave 74934 max 74934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74934 Ave neighs/atom = 645.983 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 : 1435250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435250 -215.17399 -215.17399 -9.9256952 25.074068 -0.039696174 -54.811458 -215.17399 0 1435300 -215.17425 -215.17425 -0.072485197 -2.3788976 0.93535341 1.2260886 -215.17425 0 1435400 -215.17426 -215.17426 -0.31179511 0.029383556 0.2679009 -1.2326698 -215.17426 0 1435500 -215.17426 -215.17426 0.22502215 0.247836 -0.20860964 0.63584008 -215.17426 0 1435600 -215.17426 -215.17426 -0.30694551 -0.54643438 -0.28947761 -0.084924531 -215.17426 0 1435700 -215.17426 -215.17426 0.0039169646 0.0088495324 -0.0037872426 0.006688604 -215.17426 0 1435800 -215.17426 -215.17426 -0.00031019699 0.00073791661 -0.0009519229 -0.00071658467 -215.17426 0 1435900 -215.17426 -215.17426 1.0237547e-05 -2.2076289e-05 4.5130005e-05 7.6589254e-06 -215.17426 0 1436000 -215.17426 -215.17426 -9.3440202e-08 -4.9742669e-07 3.2174752e-07 -1.0464143e-07 -215.17426 0 1436083 -215.17426 -215.17426 9.5227498e-08 -1.5293882e-08 1.891732e-07 1.1180318e-07 -215.17426 0 Loop time of 33.9895 on 1 procs for 833 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.173985955 -215.174262512 -215.174262512 Force two-norm initial, final = 0.19127 6.94574e-10 Force max component initial, final = 0.170596 5.88766e-10 Final line search alpha, max atom move = 1 5.88766e-10 Iterations, force evaluations = 833 1665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.824 | 31.824 | 31.824 | 0.0 | 93.63 Neigh | 0.3052 | 0.3052 | 0.3052 | 0.0 | 0.90 Comm | 0.40975 | 0.40975 | 0.40975 | 0.0 | 1.21 Output | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.00 Modify | 0.038978 | 0.038978 | 0.038978 | 0.0 | 0.11 Other | | 1.411 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 1436083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436083 -215.18103 -215.18103 -2.7830712 1.913591 5.5589726 -15.821777 -215.18103 0 1436100 -215.18105 -215.18105 0.42141555 1.7174607 -4.1582665 3.7050524 -215.18105 0 1436200 -215.18106 -215.18106 0.0095298457 1.338872 -0.05444258 -1.2558398 -215.18106 0 1436300 -215.18106 -215.18106 0.2895243 0.29856391 0.29183322 0.27817577 -215.18106 0 1436400 -215.18106 -215.18106 0.093891403 -0.069755897 0.17179201 0.1796381 -215.18106 0 1436500 -215.18106 -215.18106 0.22529264 0.12308787 0.44339613 0.10939393 -215.18106 0 1436600 -215.18106 -215.18106 -0.0043403969 0.0039223736 -0.0094696569 -0.0074739074 -215.18106 0 1436700 -215.18106 -215.18106 -0.0001018413 -0.00015988938 0.00017975237 -0.0003253869 -215.18106 0 1436800 -215.18106 -215.18106 -1.6376409e-06 -1.8485644e-06 -1.5816747e-06 -1.4826836e-06 -215.18106 0 1436900 -215.18106 -215.18106 -1.0385696e-08 -1.0252406e-07 3.7404805e-08 3.3962165e-08 -215.18106 0 1437000 -215.18106 -215.18106 -1.6658414e-09 4.2183917e-09 -6.205106e-09 -3.0108097e-09 -215.18106 0 1437100 -215.18106 -215.18106 5.607616e-10 2.0840533e-10 4.4934768e-10 1.0245318e-09 -215.18106 0 1437178 -215.18106 -215.18106 6.9208895e-10 2.0555111e-09 7.1013549e-10 -6.8937978e-10 -215.18106 0 Loop time of 44.5893 on 1 procs for 1095 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.181030533 -215.181063362 -215.181063362 Force two-norm initial, final = 0.0541334 7.18817e-12 Force max component initial, final = 0.0492408 6.397e-12 Final line search alpha, max atom move = 1 6.397e-12 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.477 | 41.477 | 41.477 | 0.0 | 93.02 Neigh | 0.30584 | 0.30584 | 0.30584 | 0.0 | 0.69 Comm | 0.84739 | 0.84739 | 0.84739 | 0.0 | 1.90 Output | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.00 Modify | 0.043688 | 0.043688 | 0.043688 | 0.0 | 0.10 Other | | 1.915 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 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 : 1437178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437178 -215.1707 -215.1707 4.3711807 -22.801551 11.217669 24.697425 -215.1707 0 1437200 -215.17076 -215.17076 0.79328833 0.23432893 4.8264186 -2.6808825 -215.17076 0 1437300 -215.17077 -215.17077 0.085168264 0.2063266 -0.0052638876 0.054442079 -215.17077 0 1437400 -215.17077 -215.17077 0.015693514 0.1492669 -0.026634683 -0.075551675 -215.17077 0 1437500 -215.17077 -215.17077 -0.11421797 -0.16396682 -0.089101097 -0.089585981 -215.17077 0 1437600 -215.17077 -215.17077 -0.00019611658 0.0008226791 5.8010568e-05 -0.0014690394 -215.17077 0 1437700 -215.17077 -215.17077 -1.4787996e-05 -0.00018237944 0.00022663991 -8.8624458e-05 -215.17077 0 1437800 -215.17077 -215.17077 8.7751105e-06 3.5444977e-06 4.0571968e-06 1.8723637e-05 -215.17077 0 1437894 -215.17077 -215.17077 -5.9599278e-07 -5.6470683e-07 -6.3509018e-07 -5.8818134e-07 -215.17077 0 Loop time of 29.1933 on 1 procs for 716 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.170700924 -215.170768137 -215.170768137 Force two-norm initial, final = 0.111751 4.11342e-09 Force max component initial, final = 0.0768623 1.97643e-09 Final line search alpha, max atom move = 1 1.97643e-09 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.153 | 27.153 | 27.153 | 0.0 | 93.01 Neigh | 0.25226 | 0.25226 | 0.25226 | 0.0 | 0.86 Comm | 0.54345 | 0.54345 | 0.54345 | 0.0 | 1.86 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.0019727 | 0.0019727 | 0.0019727 | 0.0 | 0.01 Other | | 1.243 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 1437894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437894 -215.14449 -215.14449 10.680797 -45.159954 16.173193 61.029153 -215.14449 0 1437900 -215.14472 -215.14472 2.5428547 5.9555988 1.0469959 0.62596943 -215.14472 0 1438000 -215.14484 -215.14484 -0.62033046 -1.3233107 -0.027933591 -0.50974711 -215.14484 0 1438100 -215.14484 -215.14484 -0.037156455 -0.1225772 0.036878849 -0.025771009 -215.14484 0 1438200 -215.14484 -215.14484 -0.0060596781 -0.016106101 0.0080784505 -0.010151384 -215.14484 0 1438300 -215.14484 -215.14484 -0.0049954412 -0.0041705012 -0.011256856 0.00044103359 -215.14484 0 1438400 -215.14484 -215.14484 -0.00083023992 -0.00029859996 -0.00041676318 -0.0017753566 -215.14484 0 1438500 -215.14484 -215.14484 -6.821365e-07 7.1479705e-07 -1.7661209e-06 -9.9508562e-07 -215.14484 0 1438544 -215.14484 -215.14484 -1.2107405e-08 1.0090188e-07 2.0662602e-07 -3.4385012e-07 -215.14484 0 Loop time of 26.8337 on 1 procs for 650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.144487759 -215.144839002 -215.144839002 Force two-norm initial, final = 0.245231 1.6491e-09 Force max component initial, final = 0.189938 1.07004e-09 Final line search alpha, max atom move = 1 1.07004e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.679 | 24.679 | 24.679 | 0.0 | 91.97 Neigh | 0.59168 | 0.59168 | 0.59168 | 0.0 | 2.20 Comm | 0.5074 | 0.5074 | 0.5074 | 0.0 | 1.89 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.00 Modify | 0.038398 | 0.038398 | 0.038398 | 0.0 | 0.14 Other | | 1.017 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438544 -215.10553 -215.10553 16.566496 -62.82021 20.142696 92.377001 -215.10553 0 1438600 -215.10625 -215.10625 -2.5335997 -7.7755415 -3.4230337 3.5977762 -215.10625 0 1438700 -215.10628 -215.10628 0.73333517 0.084170998 1.0875239 1.0283106 -215.10628 0 1438800 -215.10628 -215.10628 -0.18685401 -0.067168387 -0.77915492 0.28576129 -215.10628 0 1438900 -215.10628 -215.10628 -0.18916074 -0.15837264 -0.0014647037 -0.40764488 -215.10628 0 1439000 -215.10628 -215.10628 -0.022648324 -0.053631147 0.037794217 -0.052108042 -215.10628 0 1439100 -215.10628 -215.10628 0.016165497 0.056369588 -0.017631133 0.0097580365 -215.10628 0 1439200 -215.10628 -215.10628 -0.011448016 -0.024200317 -0.0084566963 -0.0016870359 -215.10628 0 1439261 -215.10628 -215.10628 0.0035641808 -0.0017684541 0.006864449 0.0055965476 -215.10628 0 Loop time of 30.404 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.105526791 -215.106284659 -215.106284659 Force two-norm initial, final = 0.358803 3.60761e-05 Force max component initial, final = 0.28752 2.13648e-05 Final line search alpha, max atom move = 1 2.13648e-05 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.567 | 27.567 | 27.567 | 0.0 | 90.67 Neigh | 1.2548 | 1.2548 | 1.2548 | 0.0 | 4.13 Comm | 0.51495 | 0.51495 | 0.51495 | 0.0 | 1.69 Output | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.00 Modify | 0.022471 | 0.022471 | 0.022471 | 0.0 | 0.07 Other | | 1.045 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439261 -215.05793 -215.05793 21.007239 -75.218301 22.66227 115.57775 -215.05793 0 1439300 -215.05899 -215.05899 -0.65351266 -0.48182392 -0.14676415 -1.3319499 -215.05899 0 1439400 -215.05906 -215.05906 -0.12446504 0.4562423 -0.28257132 -0.54706609 -215.05906 0 1439500 -215.05906 -215.05906 -0.043615419 0.045691206 -0.11212506 -0.064412401 -215.05906 0 1439600 -215.05906 -215.05906 -0.03211309 0.038463209 -0.12159743 -0.013205052 -215.05906 0 1439700 -215.05906 -215.05906 -0.001534022 -0.0030163364 -0.0031564201 0.0015706905 -215.05906 0 1439800 -215.05906 -215.05906 -5.3716486e-05 -0.00012796662 -0.00014086282 0.00010767998 -215.05906 0 1439811 -215.05906 -215.05906 -2.2840364e-05 -2.3194707e-05 -2.0395092e-05 -2.4931292e-05 -215.05906 0 Loop time of 23.282 on 1 procs for 550 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.057929791 -215.059059403 -215.059059403 Force two-norm initial, final = 0.441754 1.35402e-07 Force max component initial, final = 0.359771 7.75928e-08 Final line search alpha, max atom move = 1 7.75928e-08 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.989 | 20.989 | 20.989 | 0.0 | 90.15 Neigh | 0.86375 | 0.86375 | 0.86375 | 0.0 | 3.71 Comm | 0.56146 | 0.56146 | 0.56146 | 0.0 | 2.41 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.0015435 | 0.0015435 | 0.0015435 | 0.0 | 0.01 Other | | 0.8663 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74770 ave 74770 max 74770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74770 Ave neighs/atom = 644.569 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439811 -215.00607 -215.00607 22.990301 -82.006175 23.964194 127.01288 -215.00607 0 1439900 -215.00736 -215.00736 1.0700259 -1.5093384 -0.11699862 4.8364147 -215.00736 0 1440000 -215.00738 -215.00738 0.45901929 1.7399417 -0.9017906 0.53890675 -215.00738 0 1440100 -215.00739 -215.00739 0.43249534 -0.32911893 2.094445 -0.46784 -215.00739 0 1440200 -215.0074 -215.0074 -0.60052116 -0.98018762 -0.099829198 -0.72154667 -215.0074 0 1440300 -215.0074 -215.0074 0.20970385 0.47374984 -0.038037762 0.19339948 -215.0074 0 1440400 -215.0074 -215.0074 0.012601421 0.0043837847 -0.015178488 0.048598966 -215.0074 0 1440500 -215.0074 -215.0074 0.00083106027 0.00034564798 0.0016020249 0.00054550797 -215.0074 0 1440600 -215.0074 -215.0074 1.1905452e-07 6.8869064e-08 8.8895119e-08 1.9939938e-07 -215.0074 0 1440673 -215.0074 -215.0074 -2.0899525e-09 -1.2659456e-09 -3.165963e-09 -1.837949e-09 -215.0074 0 Loop time of 36.2928 on 1 procs for 862 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.006065666 -215.007401815 -215.007401815 Force two-norm initial, final = 0.483972 1.6493e-11 Force max component initial, final = 0.395421 9.85642e-12 Final line search alpha, max atom move = 1 9.85642e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.677 | 32.677 | 32.677 | 0.0 | 90.04 Neigh | 1.4206 | 1.4206 | 1.4206 | 0.0 | 3.91 Comm | 0.7195 | 0.7195 | 0.7195 | 0.0 | 1.98 Output | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.00 Modify | 0.0023518 | 0.0023518 | 0.0023518 | 0.0 | 0.01 Other | | 1.473 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74706 ave 74706 max 74706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74706 Ave neighs/atom = 644.017 Neighbor list builds = 119 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440673 -214.95397 -214.95397 23.38211 -82.935443 23.024707 130.05707 -214.95397 0 1440700 -214.95519 -214.95519 -2.7188691 -4.6212816 -3.272378 -0.26294767 -214.95519 0 1440800 -214.95532 -214.95532 -1.7362062 -1.3036856 -0.95478513 -2.9501479 -214.95532 0 1440900 -214.95532 -214.95532 0.043587893 -0.027276183 0.060462461 0.097577403 -214.95532 0 1441000 -214.95533 -214.95533 0.063359943 0.12158274 0.060075586 0.0084215048 -214.95533 0 1441100 -214.95533 -214.95533 -0.0022718678 -0.0052247703 0.0035020532 -0.0050928862 -214.95533 0 1441200 -214.95533 -214.95533 -0.0020581301 0.0081706363 -0.0090902078 -0.0052548187 -214.95533 0 1441300 -214.95533 -214.95533 -0.00012592552 -2.1576297e-05 0.00017131558 -0.00052751586 -214.95533 0 1441315 -214.95533 -214.95533 0.00035530555 0.00068268167 3.1023506e-05 0.00035221147 -214.95533 0 Loop time of 26.7454 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 = -214.953974145 -214.955325458 -214.955325458 Force two-norm initial, final = 0.493051 2.64364e-06 Force max component initial, final = 0.404962 2.1267e-06 Final line search alpha, max atom move = 1 2.1267e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.475 | 24.475 | 24.475 | 0.0 | 91.51 Neigh | 0.77702 | 0.77702 | 0.77702 | 0.0 | 2.91 Comm | 0.50133 | 0.50133 | 0.50133 | 0.0 | 1.87 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.00 Modify | 0.042519 | 0.042519 | 0.042519 | 0.0 | 0.16 Other | | 0.9495 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441315 -214.90514 -214.90514 22.067186 -77.685187 21.173624 122.71312 -214.90514 0 1441400 -214.90628 -214.90628 0.29668476 3.1293467 0.61977636 -2.8590688 -214.90628 0 1441500 -214.90632 -214.90632 0.94982323 0.95140716 1.1225633 0.7754992 -214.90632 0 1441600 -214.90632 -214.90632 -0.76147072 -0.70056663 -1.737274 0.15342846 -214.90632 0 1441700 -214.90633 -214.90633 -0.034852102 -0.33089391 0.19290161 0.03343599 -214.90633 0 1441800 -214.90633 -214.90633 0.034286266 0.052481548 -0.0033558964 0.053733147 -214.90633 0 1441900 -214.90633 -214.90633 -0.00086414114 0.010160373 -0.01633119 0.0035783936 -214.90633 0 1442000 -214.90633 -214.90633 0.00073678885 -0.0028822088 0.0021503415 0.0029422339 -214.90633 0 1442017 -214.90633 -214.90633 -0.0017793448 -0.00061799777 0.00080243119 -0.0055224679 -214.90633 0 Loop time of 31.0504 on 1 procs for 702 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 = -214.905140939 -214.906326228 -214.906326228 Force two-norm initial, final = 0.464088 2.93974e-05 Force max component initial, final = 0.382157 1.71956e-05 Final line search alpha, max atom move = 1 1.71956e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.502 | 27.502 | 27.502 | 0.0 | 88.57 Neigh | 1.6635 | 1.6635 | 1.6635 | 0.0 | 5.36 Comm | 0.67225 | 0.67225 | 0.67225 | 0.0 | 2.17 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.022612 | 0.022612 | 0.022612 | 0.0 | 0.07 Other | | 1.19 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74702 ave 74702 max 74702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74702 Ave neighs/atom = 643.983 Neighbor list builds = 140 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442017 -214.86231 -214.86231 19.211232 -68.503308 17.985821 108.15118 -214.86231 0 1442100 -214.8632 -214.8632 -1.2868998 -0.28565231 -1.8141508 -1.7608962 -214.8632 0 1442200 -214.86322 -214.86322 0.52842592 -0.03229835 0.79177142 0.82580468 -214.86322 0 1442300 -214.86322 -214.86322 -0.026044676 0.11048977 0.31731145 -0.50593525 -214.86322 0 1442400 -214.86322 -214.86322 -0.025475795 0.12232971 0.0091840783 -0.20794117 -214.86322 0 1442500 -214.86322 -214.86322 -0.22284666 -0.24819783 -0.28641974 -0.1339224 -214.86322 0 1442600 -214.86322 -214.86322 0.019680004 0.20535539 -0.052946355 -0.093369024 -214.86322 0 1442700 -214.86322 -214.86322 0.015278387 -0.030823746 0.098646251 -0.021987343 -214.86322 0 1442800 -214.86322 -214.86322 -0.0008899104 0.0011081371 -0.0025668426 -0.0012110257 -214.86322 0 1442900 -214.86322 -214.86322 -1.6087918e-05 -0.00024828819 0.00012928612 7.0738309e-05 -214.86322 0 1443000 -214.86322 -214.86322 -2.708497e-08 -1.2266841e-06 -6.9735622e-07 1.8427854e-06 -214.86322 0 1443100 -214.86322 -214.86322 1.4589441e-08 3.429505e-08 2.8604812e-08 -1.9131538e-08 -214.86322 0 1443151 -214.86322 -214.86322 -9.5577219e-09 4.2405362e-08 1.4111749e-07 -2.1219602e-07 -214.86322 0 Loop time of 49.6362 on 1 procs for 1134 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 = -214.8623149 -214.863224795 -214.863224795 Force two-norm initial, final = 0.408815 8.09584e-10 Force max component initial, final = 0.336861 6.60846e-10 Final line search alpha, max atom move = 1 6.60846e-10 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.305 | 45.305 | 45.305 | 0.0 | 91.27 Neigh | 0.96564 | 0.96564 | 0.96564 | 0.0 | 1.95 Comm | 1.1505 | 1.1505 | 1.1505 | 0.0 | 2.32 Output | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.00 Modify | 0.0035038 | 0.0035038 | 0.0035038 | 0.0 | 0.01 Other | | 2.211 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74702 ave 74702 max 74702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74702 Ave neighs/atom = 643.983 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443151 -214.82762 -214.82762 15.64838 -55.700311 14.448443 88.197008 -214.82762 0 1443200 -214.82819 -214.82819 0.83057941 0.50228823 3.9121064 -1.9226564 -214.82819 0 1443300 -214.82821 -214.82821 -0.38047353 -0.44401452 -0.21350637 -0.48389969 -214.82821 0 1443400 -214.82821 -214.82821 -0.054114362 0.038060467 0.25261288 -0.45301643 -214.82821 0 1443500 -214.82821 -214.82821 -0.012842338 -0.21353866 0.010551487 0.16446016 -214.82821 0 1443600 -214.82821 -214.82821 0.076398932 0.071878291 0.21383976 -0.056521258 -214.82821 0 1443700 -214.82821 -214.82821 0.0033938279 0.010265229 0.0035079289 -0.0035916736 -214.82821 0 1443737 -214.82821 -214.82821 -0.0033503393 -0.0025539007 -0.00021920598 -0.0072779112 -214.82821 0 Loop time of 25.7693 on 1 procs for 586 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 = -214.8276153 -214.828213938 -214.828213938 Force two-norm initial, final = 0.333033 2.85718e-05 Force max component initial, final = 0.274747 2.26695e-05 Final line search alpha, max atom move = 1 2.26695e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.632 | 23.632 | 23.632 | 0.0 | 91.71 Neigh | 0.67638 | 0.67638 | 0.67638 | 0.0 | 2.62 Comm | 0.51734 | 0.51734 | 0.51734 | 0.0 | 2.01 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.0016413 | 0.0016413 | 0.0016413 | 0.0 | 0.01 Other | | 0.9414 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443737 -214.80255 -214.80255 11.212564 -40.402934 10.100471 63.940155 -214.80255 0 1443800 -214.80285 -214.80285 -0.49709458 -0.67938125 0.35016093 -1.1620634 -214.80285 0 1443900 -214.80286 -214.80286 -0.047264618 0.0055593068 -0.012558772 -0.13479439 -214.80286 0 1444000 -214.80286 -214.80286 -0.015017665 -0.053013418 0.020877467 -0.012917045 -214.80286 0 1444100 -214.80286 -214.80286 -0.0094006243 0.0032056236 0.00054737452 -0.031954871 -214.80286 0 1444200 -214.80286 -214.80286 1.06274e-05 8.159e-05 0.00011266162 -0.00016236942 -214.80286 0 1444300 -214.80286 -214.80286 -1.0653047e-07 -6.9956267e-07 -6.5568797e-07 1.0356592e-06 -214.80286 0 1444400 -214.80286 -214.80286 -9.3667458e-07 -1.2116203e-06 -6.1654645e-07 -9.8185703e-07 -214.80286 0 1444500 -214.80286 -214.80286 -1.5544916e-08 3.6570945e-08 -5.9416899e-08 -2.3788793e-08 -214.80286 0 1444600 -214.80286 -214.80286 3.9245543e-09 7.9338418e-11 5.301298e-09 6.3930264e-09 -214.80286 0 1444660 -214.80286 -214.80286 1.240398e-08 3.0196255e-09 1.8976029e-08 1.5216286e-08 -214.80286 0 Loop time of 40.28 on 1 procs for 923 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 = -214.802545103 -214.802859589 -214.802859589 Force two-norm initial, final = 0.241342 7.87275e-11 Force max component initial, final = 0.199206 5.91214e-11 Final line search alpha, max atom move = 1 5.91214e-11 Iterations, force evaluations = 923 1845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.269 | 37.269 | 37.269 | 0.0 | 92.53 Neigh | 0.70459 | 0.70459 | 0.70459 | 0.0 | 1.75 Comm | 0.54154 | 0.54154 | 0.54154 | 0.0 | 1.34 Output | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.00 Modify | 0.043289 | 0.043289 | 0.043289 | 0.0 | 0.11 Other | | 1.721 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75074 ave 75074 max 75074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75074 Ave neighs/atom = 647.19 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444660 -214.7881 -214.7881 6.2581864 -23.722803 5.9095482 36.587814 -214.7881 0 1444700 -214.7882 -214.7882 0.84962076 1.0505301 2.3643478 -0.86601566 -214.7882 0 1444800 -214.7882 -214.7882 0.38581944 0.18493988 1.0042627 -0.03174429 -214.7882 0 1444900 -214.7882 -214.7882 0.13209284 0.30942081 -0.32640871 0.41326643 -214.7882 0 1445000 -214.7882 -214.7882 0.16834462 0.050436995 0.27058009 0.18401676 -214.7882 0 1445100 -214.7882 -214.7882 -0.015398209 -0.0087885387 -0.021325586 -0.016080502 -214.7882 0 1445200 -214.7882 -214.7882 -1.112385e-07 9.4465243e-05 1.6413961e-05 -0.00011121292 -214.7882 0 1445300 -214.7882 -214.7882 -1.1285048e-05 -1.2364077e-05 -1.1091851e-05 -1.0399217e-05 -214.7882 0 1445400 -214.7882 -214.7882 2.8105687e-08 1.0024154e-06 9.2945354e-07 -1.8475519e-06 -214.7882 0 1445500 -214.7882 -214.7882 -7.6413088e-10 -8.6778799e-11 -2.4049522e-09 1.9933833e-10 -214.7882 0 1445510 -214.7882 -214.7882 8.0961893e-09 9.2436868e-09 9.7593244e-09 5.2855566e-09 -214.7882 0 Loop time of 36.8272 on 1 procs for 850 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 = -214.788096224 -214.788203337 -214.788203337 Force two-norm initial, final = 0.139244 4.5448e-11 Force max component initial, final = 0.113999 3.04082e-11 Final line search alpha, max atom move = 1 3.04082e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.61 | 34.61 | 34.61 | 0.0 | 93.98 Neigh | 0.25174 | 0.25174 | 0.25174 | 0.0 | 0.68 Comm | 0.41712 | 0.41712 | 0.41712 | 0.0 | 1.13 Output | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.00 Modify | 0.022938 | 0.022938 | 0.022938 | 0.0 | 0.06 Other | | 1.525 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75006 ave 75006 max 75006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75006 Ave neighs/atom = 646.603 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 : 1445510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445510 -214.78479 -214.78479 1.4984493 -5.6261378 1.4389185 8.6825671 -214.78479 0 1445600 -214.7848 -214.7848 -0.04929309 -0.04722424 -0.069187369 -0.03146766 -214.7848 0 1445700 -214.7848 -214.7848 -0.0052502831 -0.015668623 -0.026079112 0.025996885 -214.7848 0 1445800 -214.7848 -214.7848 6.4964406e-06 -0.00028477189 -0.00058831292 0.00089257413 -214.7848 0 1445900 -214.7848 -214.7848 7.7794715e-05 0.00012924112 2.5422293e-05 7.8720731e-05 -214.7848 0 1446000 -214.7848 -214.7848 1.2694724e-09 7.0567817e-08 -6.1298737e-08 -5.4606635e-09 -214.7848 0 1446100 -214.7848 -214.7848 8.4436493e-09 1.1859883e-08 4.7408909e-09 8.7301741e-09 -214.7848 0 1446168 -214.7848 -214.7848 2.918663e-09 2.3305327e-09 2.8810546e-09 3.5444017e-09 -214.7848 0 Loop time of 27.0545 on 1 procs for 658 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 = -214.78479319 -214.784803606 -214.784803606 Force two-norm initial, final = 0.0334139 1.81542e-11 Force max component initial, final = 0.0270542 1.1044e-11 Final line search alpha, max atom move = 1 1.1044e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.222 | 25.222 | 25.222 | 0.0 | 93.23 Neigh | 0.097605 | 0.097605 | 0.097605 | 0.0 | 0.36 Comm | 0.57285 | 0.57285 | 0.57285 | 0.0 | 2.12 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.0018201 | 0.0018201 | 0.0018201 | 0.0 | 0.01 Other | | 1.159 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75046 ave 75046 max 75046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75046 Ave neighs/atom = 646.948 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 : 1446168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446168 -214.79275 -214.79275 -3.6018144 12.237118 -3.1536123 -19.888948 -214.79275 0 1446200 -214.79278 -214.79278 0.95296639 2.3741461 -0.21885841 0.7036115 -214.79278 0 1446300 -214.79278 -214.79278 0.026233379 0.017034331 0.097777479 -0.036111672 -214.79278 0 1446400 -214.79278 -214.79278 0.057084953 0.10116891 0.21434838 -0.14426244 -214.79278 0 1446500 -214.79278 -214.79278 0.097426132 0.20615876 0.011256087 0.074863553 -214.79278 0 1446600 -214.79278 -214.79278 -0.0055875758 -0.013789054 -0.0042538868 0.0012802136 -214.79278 0 1446700 -214.79278 -214.79278 -0.00046359778 0.0014391202 0.0020088139 -0.0048387275 -214.79278 0 1446800 -214.79278 -214.79278 -6.424163e-05 4.5795932e-05 -0.00020503156 -3.3489265e-05 -214.79278 0 1446900 -214.79278 -214.79278 1.8968962e-07 -9.9392361e-08 -7.8770666e-08 7.472319e-07 -214.79278 0 1447000 -214.79278 -214.79278 2.21647e-10 -6.0058153e-10 5.7743699e-10 6.8808554e-10 -214.79278 0 1447100 -214.79278 -214.79278 1.4067792e-09 1.6363576e-09 1.5683742e-09 1.0156058e-09 -214.79278 0 1447102 -214.79278 -214.79278 -2.1892999e-09 -1.5162323e-09 6.8703315e-10 -5.7387005e-09 -214.79278 0 Loop time of 37.9879 on 1 procs for 934 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.792747241 -214.792782272 -214.792782272 Force two-norm initial, final = 0.0747132 1.8929e-11 Force max component initial, final = 0.0619731 1.78819e-11 Final line search alpha, max atom move = 1 1.78819e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.434 | 35.434 | 35.434 | 0.0 | 93.28 Neigh | 0.24852 | 0.24852 | 0.24852 | 0.0 | 0.65 Comm | 0.72245 | 0.72245 | 0.72245 | 0.0 | 1.90 Output | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.00 Modify | 0.0026016 | 0.0026016 | 0.0026016 | 0.0 | 0.01 Other | | 1.58 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75030 ave 75030 max 75030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75030 Ave neighs/atom = 646.81 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 : 1447102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447102 -214.81169 -214.81169 -8.0738702 30.077404 -7.1272307 -47.171784 -214.81169 0 1447200 -214.81186 -214.81186 0.34582779 1.2293454 0.29559112 -0.48745317 -214.81186 0 1447300 -214.81186 -214.81186 -0.2064892 -0.5631085 0.021215718 -0.077574832 -214.81186 0 1447400 -214.81186 -214.81186 -0.094994882 -0.025537138 -0.17084433 -0.088603181 -214.81186 0 1447500 -214.81186 -214.81186 0.003355024 0.0072814727 0.0099871419 -0.0072035425 -214.81186 0 1447600 -214.81186 -214.81186 0.0020670896 -0.0017611688 0.0064068646 0.0015555729 -214.81186 0 1447700 -214.81186 -214.81186 1.407782e-05 2.6870187e-05 4.4418813e-06 1.0921392e-05 -214.81186 0 1447800 -214.81186 -214.81186 1.6298943e-05 -5.7745309e-05 4.3763351e-05 6.2878787e-05 -214.81186 0 1447900 -214.81186 -214.81186 -3.1480243e-09 -2.8615055e-09 -7.3584007e-09 7.7583326e-10 -214.81186 0 1447970 -214.81186 -214.81186 -8.0932356e-08 -6.7210953e-08 -1.6197027e-07 -1.3615848e-08 -214.81186 0 Loop time of 35.7718 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.811687469 -214.811863729 -214.811863729 Force two-norm initial, final = 0.178401 5.52659e-10 Force max component initial, final = 0.146981 5.0467e-10 Final line search alpha, max atom move = 1 5.0467e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.776 | 32.776 | 32.776 | 0.0 | 91.62 Neigh | 0.8098 | 0.8098 | 0.8098 | 0.0 | 2.26 Comm | 0.50874 | 0.50874 | 0.50874 | 0.0 | 1.42 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.00 Modify | 0.022655 | 0.022655 | 0.022655 | 0.0 | 0.06 Other | | 1.655 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75030 ave 75030 max 75030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75030 Ave neighs/atom = 646.81 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447970 -214.84087 -214.84087 -12.461943 46.006905 -11.361059 -72.031676 -214.84087 0 1448000 -214.84124 -214.84124 -2.7893014 -0.086697129 -4.1550633 -4.1261438 -214.84124 0 1448100 -214.84128 -214.84128 -0.59563929 0.15176093 0.31016146 -2.2488403 -214.84128 0 1448200 -214.84128 -214.84128 0.32983347 0.67069345 0.40692878 -0.088121816 -214.84128 0 1448300 -214.84128 -214.84128 -0.66946411 -0.81981624 -0.74284094 -0.44573515 -214.84128 0 1448400 -214.84129 -214.84129 -0.0027121106 0.064540222 0.10033222 -0.17300877 -214.84129 0 1448500 -214.84129 -214.84129 0.0032011042 0.03532445 0.043651172 -0.069372309 -214.84129 0 1448600 -214.84129 -214.84129 -0.053476419 -0.0030440439 0.0016458541 -0.15903107 -214.84129 0 1448700 -214.84129 -214.84129 0.00067240588 0.0002885982 0.0012589161 0.00046970336 -214.84129 0 1448800 -214.84129 -214.84129 4.7493546e-05 -4.9576146e-05 3.0771708e-05 0.00016128508 -214.84129 0 1448900 -214.84129 -214.84129 5.2441494e-07 2.113783e-06 -2.7113012e-06 2.170763e-06 -214.84129 0 1449000 -214.84129 -214.84129 5.6110382e-08 1.0092151e-07 4.6165749e-08 2.1243889e-08 -214.84129 0 1449017 -214.84129 -214.84129 -4.4937322e-08 1.4236083e-09 -5.7847713e-08 -7.8387861e-08 -214.84129 0 Loop time of 43.8856 on 1 procs for 1047 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.840874571 -214.841286725 -214.841286725 Force two-norm initial, final = 0.272695 3.06302e-10 Force max component initial, final = 0.224427 2.44252e-10 Final line search alpha, max atom move = 1 2.44252e-10 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.44 | 39.44 | 39.44 | 0.0 | 89.87 Neigh | 1.6751 | 1.6751 | 1.6751 | 0.0 | 3.82 Comm | 0.87741 | 0.87741 | 0.87741 | 0.0 | 2.00 Output | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.00 Modify | 0.0028458 | 0.0028458 | 0.0028458 | 0.0 | 0.01 Other | | 1.89 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 Neighbor list builds = 138 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449017 -214.8791 -214.8791 -17.365254 58.612407 -15.881826 -94.826342 -214.8791 0 1449100 -214.87979 -214.87979 0.19812976 1.6381383 -0.92636281 -0.11738623 -214.87979 0 1449200 -214.87981 -214.87981 -0.14060597 0.32334707 -0.40647702 -0.33868796 -214.87981 0 1449300 -214.87981 -214.87981 -0.024968629 -0.087177443 0.09351082 -0.081239263 -214.87981 0 1449400 -214.87981 -214.87981 0.31730212 0.018741352 0.28510264 0.64806237 -214.87981 0 1449500 -214.87981 -214.87981 0.0056839823 0.0048754421 0.0082533742 0.0039231305 -214.87981 0 1449600 -214.87981 -214.87981 0.00048474841 0.00034621674 0.00068370637 0.00042432213 -214.87981 0 1449700 -214.87981 -214.87981 4.491698e-05 0.00015109652 6.5240594e-05 -8.1586175e-05 -214.87981 0 1449800 -214.87981 -214.87981 -3.4787505e-08 -4.3553081e-08 -5.1552522e-08 -9.2569113e-09 -214.87981 0 1449897 -214.87981 -214.87981 1.1558124e-09 3.0502376e-09 2.1258876e-08 -2.0841676e-08 -214.87981 0 Loop time of 36.334 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.879099489 -214.879809106 -214.879809106 Force two-norm initial, final = 0.356054 9.39707e-11 Force max component initial, final = 0.29542 6.62274e-11 Final line search alpha, max atom move = 1 6.62274e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.47 | 33.47 | 33.47 | 0.0 | 92.12 Neigh | 0.81487 | 0.81487 | 0.81487 | 0.0 | 2.24 Comm | 0.69839 | 0.69839 | 0.69839 | 0.0 | 1.92 Output | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.00 Modify | 0.0023568 | 0.0023568 | 0.0023568 | 0.0 | 0.01 Other | | 1.348 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74682 ave 74682 max 74682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74682 Ave neighs/atom = 643.81 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449897 -214.92462 -214.92462 -19.92036 69.932086 -18.995984 -110.69718 -214.92462 0 1449900 -214.92476 -214.92476 6.2739925 -20.200228 49.899132 -10.876927 -214.92476 0 1450000 -214.92559 -214.92559 1.6931842 2.3826902 2.5258789 0.17098356 -214.92559 0 1450100 -214.92562 -214.92562 -0.5646405 0.7405401 -1.7046817 -0.72977992 -214.92562 0 1450200 -214.92562 -214.92562 0.21537796 0.039140748 0.082001569 0.52499158 -214.92562 0 1450300 -214.92562 -214.92562 -0.008685682 0.00029029226 0.0031654142 -0.029512752 -214.92562 0 1450400 -214.92562 -214.92562 -0.038782594 -0.047006519 -0.019272069 -0.050069192 -214.92562 0 1450500 -214.92562 -214.92562 -0.0029159377 0.0063406097 -0.0028691577 -0.012219265 -214.92562 0 1450574 -214.92562 -214.92562 -0.0019673252 -0.0070328187 0.0020728858 -0.00094204263 -214.92562 0 Loop time of 28.8285 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.924624146 -214.925622814 -214.925622814 Force two-norm initial, final = 0.418364 3.39242e-05 Force max component initial, final = 0.344819 2.18981e-05 Final line search alpha, max atom move = 1 2.18981e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.624 | 25.624 | 25.624 | 0.0 | 88.88 Neigh | 1.4077 | 1.4077 | 1.4077 | 0.0 | 4.88 Comm | 0.61365 | 0.61365 | 0.61365 | 0.0 | 2.13 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.0019724 | 0.0019724 | 0.0019724 | 0.0 | 0.01 Other | | 1.181 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74710 ave 74710 max 74710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74710 Ave neighs/atom = 644.052 Neighbor list builds = 114 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450574 -214.97506 -214.97506 -22.187089 76.298601 -20.965765 -121.8941 -214.97506 0 1450600 -214.97616 -214.97616 0.18791192 18.7277 -13.979896 -4.1840685 -214.97616 0 1450700 -214.97628 -214.97628 -1.90477 -0.50233554 -3.4669294 -1.745045 -214.97628 0 1450800 -214.97629 -214.97629 0.047817056 0.063692109 -0.011901073 0.091660132 -214.97629 0 1450900 -214.97629 -214.97629 -0.03751972 0.034958945 -0.0020244689 -0.14549363 -214.97629 0 1451000 -214.97629 -214.97629 1.4495359e-05 0.00016311246 -0.00021163656 9.2010172e-05 -214.97629 0 1451100 -214.97629 -214.97629 1.9024846e-05 2.8165342e-05 5.128523e-06 2.3780672e-05 -214.97629 0 1451200 -214.97629 -214.97629 -5.6189833e-07 -8.6152478e-08 -2.8558324e-07 -1.3139593e-06 -214.97629 0 1451300 -214.97629 -214.97629 2.2704476e-08 2.1892003e-08 2.6472815e-08 1.974861e-08 -214.97629 0 1451400 -214.97629 -214.97629 4.56426e-10 -9.8693244e-09 2.3124039e-08 -1.1885437e-08 -214.97629 0 1451500 -214.97629 -214.97629 -4.2294108e-09 -4.4327871e-09 -7.596568e-09 -6.5887739e-10 -214.97629 0 1451600 -214.97629 -214.97629 1.3226299e-09 4.89737e-09 -1.8652969e-09 9.3581666e-10 -214.97629 0 1451670 -214.97629 -214.97629 1.6195562e-10 4.5358886e-10 1.2481569e-10 -9.2537706e-11 -214.97629 0 Loop time of 44.9767 on 1 procs for 1096 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.975060768 -214.976289251 -214.976289251 Force two-norm initial, final = 0.459486 3.15366e-12 Force max component initial, final = 0.379641 1.41206e-12 Final line search alpha, max atom move = 1 1.41206e-12 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.702 | 41.702 | 41.702 | 0.0 | 92.72 Neigh | 0.69123 | 0.69123 | 0.69123 | 0.0 | 1.54 Comm | 0.66443 | 0.66443 | 0.66443 | 0.0 | 1.48 Output | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.00 Modify | 0.060185 | 0.060185 | 0.060185 | 0.0 | 0.13 Other | | 1.858 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 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 : 1451670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451670 -215.02737 -215.02737 -22.582499 79.292463 -22.535893 -124.50407 -215.02737 0 1451700 -215.02849 -215.02849 -18.60066 -14.580623 -17.494299 -23.727057 -215.02849 0 1451800 -215.02866 -215.02866 -4.7059193 -2.6271199 -7.9888801 -3.5017578 -215.02866 0 1451900 -215.02868 -215.02868 -0.15483967 -0.71994608 -0.54680138 0.80222845 -215.02868 0 1452000 -215.02868 -215.02868 -0.18083366 -0.66350205 -0.24376731 0.36476837 -215.02868 0 1452100 -215.02868 -215.02868 -0.029891692 -0.048577042 -0.032571071 -0.0085269623 -215.02868 0 1452200 -215.02869 -215.02869 -0.0063795533 0.021567736 0.010099106 -0.050805502 -215.02869 0 1452300 -215.02869 -215.02869 -0.03679961 -0.03970021 -0.056769168 -0.013929453 -215.02869 0 1452400 -215.02869 -215.02869 0.00088540793 0.00092109793 0.0010638537 0.00067127214 -215.02869 0 1452500 -215.02869 -215.02869 4.0443798e-07 1.004241e-06 7.7328769e-07 -5.6421474e-07 -215.02869 0 1452600 -215.02869 -215.02869 1.2492296e-08 9.4091753e-09 1.2124178e-08 1.5943536e-08 -215.02869 0 1452700 -215.02869 -215.02869 1.349597e-10 5.1177256e-10 9.2707826e-10 -1.0339717e-09 -215.02869 0 1452766 -215.02869 -215.02869 3.1361639e-10 -1.0371646e-09 1.084473e-09 8.9354082e-10 -215.02869 0 Loop time of 46.7529 on 1 procs for 1096 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.027366698 -215.028685008 -215.028685008 Force two-norm initial, final = 0.472083 5.5154e-12 Force max component initial, final = 0.387707 3.37702e-12 Final line search alpha, max atom move = 1 3.37702e-12 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.637 | 41.637 | 41.637 | 0.0 | 89.06 Neigh | 2.29 | 2.29 | 2.29 | 0.0 | 4.90 Comm | 0.76111 | 0.76111 | 0.76111 | 0.0 | 1.63 Output | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.00 Modify | 0.0030386 | 0.0030386 | 0.0030386 | 0.0 | 0.01 Other | | 2.061 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 Neighbor list builds = 198 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452766 -215.07784 -215.07784 -21.650432 76.750612 -22.574681 -119.12723 -215.07784 0 1452800 -215.07893 -215.07893 -0.075177055 1.1767365 -1.8223088 0.42004105 -215.07893 0 1452900 -215.07907 -215.07907 0.14576407 -0.20974172 0.48785578 0.15917815 -215.07907 0 1453000 -215.07907 -215.07907 -0.1465794 -0.062148239 0.24421373 -0.6218037 -215.07907 0 1453100 -215.07907 -215.07907 -0.079843963 0.02660685 -0.22056868 -0.045570055 -215.07907 0 1453200 -215.07907 -215.07907 -0.016879244 0.0047595876 -0.1067135 0.051316178 -215.07907 0 1453300 -215.07907 -215.07907 -0.0010816015 -0.00088492749 -0.003205542 0.00084566499 -215.07907 0 1453400 -215.07907 -215.07907 -4.8097057e-06 -4.3450405e-06 -2.739378e-06 -7.3446986e-06 -215.07907 0 1453500 -215.07907 -215.07907 1.0838741e-06 1.9160623e-06 8.479111e-08 1.2507689e-06 -215.07907 0 1453600 -215.07907 -215.07907 -2.8270049e-08 -3.0530144e-08 -3.0376204e-08 -2.3903799e-08 -215.07907 0 1453700 -215.07907 -215.07907 2.6069235e-09 2.9531612e-09 3.5441497e-09 1.3234596e-09 -215.07907 0 1453701 -215.07907 -215.07907 1.5880226e-10 4.4890199e-09 -9.6342235e-09 5.6216104e-09 -215.07907 0 Loop time of 38.812 on 1 procs for 935 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.077840468 -215.079073003 -215.079073003 Force two-norm initial, final = 0.453599 3.91865e-11 Force max component initial, final = 0.370904 2.99963e-11 Final line search alpha, max atom move = 1 2.99963e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.526 | 35.526 | 35.526 | 0.0 | 91.53 Neigh | 0.95189 | 0.95189 | 0.95189 | 0.0 | 2.45 Comm | 0.52899 | 0.52899 | 0.52899 | 0.0 | 1.36 Output | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.00 Modify | 0.0025961 | 0.0025961 | 0.0025961 | 0.0 | 0.01 Other | | 1.802 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74842 ave 74842 max 74842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74842 Ave neighs/atom = 645.19 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453701 -215.12233 -215.12233 -18.63589 68.410294 -21.055023 -103.26294 -215.12233 0 1453800 -215.12327 -215.12327 -0.24539289 -0.144639 -0.95382356 0.36228388 -215.12327 0 1453900 -215.12329 -215.12329 0.13546175 0.31753986 0.018825641 0.070019743 -215.12329 0 1454000 -215.12329 -215.12329 0.021542539 0.064933329 -0.047390865 0.047085153 -215.12329 0 1454100 -215.12329 -215.12329 -0.012065824 -0.0097261906 -0.012404008 -0.014067272 -215.12329 0 1454200 -215.12329 -215.12329 -0.0040011247 -0.0033073982 -0.0059835519 -0.0027124239 -215.12329 0 1454300 -215.12329 -215.12329 -6.695581e-05 -0.00025864509 8.1158823e-06 4.9661777e-05 -215.12329 0 1454400 -215.12329 -215.12329 -1.643364e-06 -3.8218561e-06 -8.2282607e-06 7.1200249e-06 -215.12329 0 1454500 -215.12329 -215.12329 8.4878465e-08 7.8944681e-08 8.2582128e-08 9.3108585e-08 -215.12329 0 1454600 -215.12329 -215.12329 1.3290245e-09 6.3512247e-09 7.0117921e-09 -9.3759434e-09 -215.12329 0 1454642 -215.12329 -215.12329 1.7444166e-09 2.9413938e-09 4.6229856e-09 -2.3311296e-09 -215.12329 0 Loop time of 38.9019 on 1 procs for 941 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.122326393 -215.123287237 -215.123287237 Force two-norm initial, final = 0.397151 2.66433e-11 Force max component initial, final = 0.321461 1.43917e-11 Final line search alpha, max atom move = 1 1.43917e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.634 | 35.634 | 35.634 | 0.0 | 91.60 Neigh | 0.87911 | 0.87911 | 0.87911 | 0.0 | 2.26 Comm | 0.65724 | 0.65724 | 0.65724 | 0.0 | 1.69 Output | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.00 Modify | 0.0025823 | 0.0025823 | 0.0025823 | 0.0 | 0.01 Other | | 1.729 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454642 -215.15656 -215.15656 -13.774949 55.229368 -18.13695 -78.417264 -215.15656 0 1454700 -215.15708 -215.15708 -2.7057916 -0.28934241 -1.6144869 -6.2135453 -215.15708 0 1454800 -215.15712 -215.15712 0.030812596 0.1655619 0.87053738 -0.94366149 -215.15712 0 1454900 -215.15713 -215.15713 -0.60888539 -0.61428753 -0.36305383 -0.8493148 -215.15713 0 1455000 -215.15713 -215.15713 -3.2042965e-05 0.0077862975 -0.012711762 0.0048293359 -215.15713 0 1455100 -215.15713 -215.15713 0.028910441 0.02108643 0.044386695 0.021258199 -215.15713 0 1455200 -215.15713 -215.15713 7.5494881e-05 7.6835931e-05 -1.2500877e-05 0.00016214959 -215.15713 0 1455300 -215.15713 -215.15713 5.127314e-06 7.3093773e-06 2.487751e-06 5.5848139e-06 -215.15713 0 1455400 -215.15713 -215.15713 -3.0293511e-08 1.129173e-07 1.7618585e-07 -3.7998369e-07 -215.15713 0 1455420 -215.15713 -215.15713 -2.0740785e-08 -7.6210891e-08 -3.3959421e-07 3.5358274e-07 -215.15713 0 Loop time of 33.5065 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.156556847 -215.157133454 -215.157133454 Force two-norm initial, final = 0.30844 2.03799e-09 Force max component initial, final = 0.244084 1.10072e-09 Final line search alpha, max atom move = 1 1.10072e-09 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.5 | 29.5 | 29.5 | 0.0 | 88.04 Neigh | 1.9831 | 1.9831 | 1.9831 | 0.0 | 5.92 Comm | 0.68418 | 0.68418 | 0.68418 | 0.0 | 2.04 Output | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.00 Modify | 0.0022769 | 0.0022769 | 0.0022769 | 0.0 | 0.01 Other | | 1.337 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74934 ave 74934 max 74934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74934 Ave neighs/atom = 645.983 Neighbor list builds = 164 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455420 -215.17676 -215.17676 -7.8038994 36.103485 -14.066748 -45.448435 -215.17676 0 1455500 -215.17696 -215.17696 0.51738479 -1.7339391 1.1140768 2.1720167 -215.17696 0 1455600 -215.17697 -215.17697 -0.7334228 -1.4516065 -0.52538876 -0.22327311 -215.17697 0 1455700 -215.17697 -215.17697 -0.51839233 -0.67443145 -0.33004422 -0.55070134 -215.17697 0 1455800 -215.17697 -215.17697 -0.020669915 -0.039016277 -0.07416787 0.051174403 -215.17697 0 1455900 -215.17697 -215.17697 0.00127133 0.086693839 -0.051374683 -0.031505165 -215.17697 0 1456000 -215.17697 -215.17697 -0.0021701938 0.0021117064 0.0023546002 -0.010976888 -215.17697 0 1456100 -215.17697 -215.17697 -0.0005229254 -0.0016145503 0.0015930532 -0.001547279 -215.17697 0 1456200 -215.17697 -215.17697 0.0019151754 0.0024128332 0.0022649056 0.0010677875 -215.17697 0 1456259 -215.17697 -215.17697 -2.6138363e-07 -2.1699006e-06 -3.0504949e-06 4.4362447e-06 -215.17697 0 Loop time of 34.3368 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.176760889 -215.176969779 -215.176969779 Force two-norm initial, final = 0.188591 2.10719e-08 Force max component initial, final = 0.141451 1.38082e-08 Final line search alpha, max atom move = 1 1.38082e-08 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.06 | 32.06 | 32.06 | 0.0 | 93.37 Neigh | 0.48999 | 0.48999 | 0.48999 | 0.0 | 1.43 Comm | 0.59151 | 0.59151 | 0.59151 | 0.0 | 1.72 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.0023255 | 0.0023255 | 0.0023255 | 0.0 | 0.01 Other | | 1.193 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 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 : 1456259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456259 -215.18034 -215.18034 -1.0983014 13.209648 -8.8878943 -7.6166581 -215.18034 0 1456300 -215.18035 -215.18035 0.89930561 0.98031289 0.45710837 1.2604956 -215.18035 0 1456400 -215.18035 -215.18035 0.021133099 0.29669939 -0.038593815 -0.19470627 -215.18035 0 1456500 -215.18035 -215.18035 0.047053508 0.25926937 0.02017428 -0.13828313 -215.18035 0 1456600 -215.18036 -215.18036 -0.076492215 0.2075853 -0.11926182 -0.31780013 -215.18036 0 1456700 -215.18036 -215.18036 -0.076162104 -0.19983367 -0.049112593 0.020459954 -215.18036 0 1456800 -215.18036 -215.18036 -0.00056859294 0.0020466335 -0.0018512449 -0.0019011674 -215.18036 0 1456900 -215.18036 -215.18036 0.0001587418 0.00010022381 0.00040416015 -2.8158573e-05 -215.18036 0 1457000 -215.18036 -215.18036 -1.0724805e-06 -1.0563795e-06 -1.0278122e-06 -1.1332498e-06 -215.18036 0 1457100 -215.18036 -215.18036 -1.9480568e-10 1.311711e-09 -7.7972286e-12 -1.8883309e-09 -215.18036 0 1457196 -215.18036 -215.18036 1.7847373e-09 9.5272487e-10 3.9867192e-09 4.1476792e-10 -215.18036 0 Loop time of 38.2498 on 1 procs for 937 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.180336613 -215.180355324 -215.180355324 Force two-norm initial, final = 0.0557182 1.3136e-11 Force max component initial, final = 0.0411108 1.24079e-11 Final line search alpha, max atom move = 1 1.24079e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.204 | 36.204 | 36.204 | 0.0 | 94.65 Neigh | 0.12173 | 0.12173 | 0.12173 | 0.0 | 0.32 Comm | 0.51506 | 0.51506 | 0.51506 | 0.0 | 1.35 Output | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.00 Modify | 0.02304 | 0.02304 | 0.02304 | 0.0 | 0.06 Other | | 1.386 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 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 : 1457196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457196 -215.1665 -215.1665 5.8448377 -11.557794 -3.2799427 32.37225 -215.1665 0 1457200 -215.16656 -215.16656 12.203589 26.491914 -0.60935984 10.728214 -215.16656 0 1457300 -215.1666 -215.1666 0.027911836 -0.11045152 -0.47763724 0.67182427 -215.1666 0 1457400 -215.1666 -215.1666 -0.21381935 -0.21006404 -0.14356622 -0.28782781 -215.1666 0 1457500 -215.1666 -215.1666 -0.22184819 -0.50817376 -0.2109236 0.053552787 -215.1666 0 1457600 -215.1666 -215.1666 0.034055746 0.079355236 0.062606443 -0.039794442 -215.1666 0 1457700 -215.1666 -215.1666 0.00039229915 0.00051503804 -0.0023664895 0.0030283489 -215.1666 0 1457800 -215.1666 -215.1666 -0.0016038118 -0.0018336902 -0.00078891374 -0.0021888315 -215.1666 0 1457900 -215.1666 -215.1666 -0.00038647673 -0.0021314226 0.0029798089 -0.0020078166 -215.1666 0 1458000 -215.1666 -215.1666 -1.4106384e-06 5.9626928e-06 -1.1258416e-05 1.0638082e-06 -215.1666 0 1458100 -215.1666 -215.1666 -1.8269507e-10 4.6502358e-08 -2.4940493e-08 -2.210995e-08 -215.1666 0 1458127 -215.1666 -215.1666 -2.0704625e-08 -4.621647e-09 -4.6445874e-08 -1.1046353e-08 -215.1666 0 Loop time of 40.2177 on 1 procs for 931 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 = -215.1665004 -215.166602581 -215.166602581 Force two-norm initial, final = 0.109914 1.49764e-10 Force max component initial, final = 0.100748 1.44552e-10 Final line search alpha, max atom move = 1 1.44552e-10 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.876 | 37.876 | 37.876 | 0.0 | 94.18 Neigh | 0.20137 | 0.20137 | 0.20137 | 0.0 | 0.50 Comm | 0.56452 | 0.56452 | 0.56452 | 0.0 | 1.40 Output | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.00 Modify | 0.002589 | 0.002589 | 0.002589 | 0.0 | 0.01 Other | | 1.573 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 1458127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458127 -215.13648 -215.13648 12.973524 -34.672865 2.224846 71.368591 -215.13648 0 1458200 -215.13692 -215.13692 -0.11464978 -0.26866133 -0.25380967 0.17852166 -215.13692 0 1458300 -215.13692 -215.13692 0.17101302 0.37895649 0.074331525 0.059751044 -215.13692 0 1458400 -215.13692 -215.13692 0.031800179 -0.016396722 0.18078468 -0.068987425 -215.13692 0 1458500 -215.13692 -215.13692 0.014244754 0.021777326 -0.02885369 0.049810625 -215.13692 0 1458600 -215.13692 -215.13692 0.0036235645 -0.0033960644 0.0049158424 0.0093509155 -215.13692 0 1458700 -215.13692 -215.13692 1.6257711e-05 5.8191538e-06 4.4749856e-05 -1.7958753e-06 -215.13692 0 1458800 -215.13692 -215.13692 2.5253815e-07 -4.3173422e-07 5.0900229e-07 6.803464e-07 -215.13692 0 1458900 -215.13692 -215.13692 8.4948069e-12 6.1405544e-10 1.4674387e-10 -7.3531489e-10 -215.13692 0 1458990 -215.13692 -215.13692 -7.543944e-10 -4.7058569e-10 -3.4953672e-09 1.7027697e-09 -215.13692 0 Loop time of 37.6254 on 1 procs for 863 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 = -215.136478395 -215.136923676 -215.136923676 Force two-norm initial, final = 0.251682 1.41524e-11 Force max component initial, final = 0.222119 1.08789e-11 Final line search alpha, max atom move = 1 1.08789e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.834 | 34.834 | 34.834 | 0.0 | 92.58 Neigh | 0.50584 | 0.50584 | 0.50584 | 0.0 | 1.34 Comm | 0.76265 | 0.76265 | 0.76265 | 0.0 | 2.03 Output | 0.020868 | 0.020868 | 0.020868 | 0.0 | 0.06 Modify | 0.02287 | 0.02287 | 0.02287 | 0.0 | 0.06 Other | | 1.479 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 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 : 1458990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458990 -215.09327 -215.09327 18.408594 -54.610166 7.1373427 102.69861 -215.09327 0 1459000 -215.09396 -215.09396 2.5840319 3.9954795 17.048503 -13.291887 -215.09396 0 1459100 -215.09418 -215.09418 -0.47142223 -0.96289127 0.43179254 -0.88316796 -215.09418 0 1459200 -215.09418 -215.09418 -0.3263159 -0.44382359 -0.77472041 0.2395963 -215.09418 0 1459300 -215.09418 -215.09418 -0.26974557 -0.52694958 0.15242186 -0.43470898 -215.09418 0 1459400 -215.09418 -215.09418 -0.026241958 -0.036835215 -0.027552605 -0.014338054 -215.09418 0 1459500 -215.09418 -215.09418 -5.2165124e-05 -0.00016839923 -0.00021165247 0.00022355633 -215.09418 0 1459509 -215.09418 -215.09418 0.00090694739 0.00049928933 0.00065818263 0.0015633702 -215.09418 0 Loop time of 23.0088 on 1 procs for 519 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 = -215.093268084 -215.094179964 -215.094179964 Force two-norm initial, final = 0.369293 5.51151e-06 Force max component initial, final = 0.319653 4.86526e-06 Final line search alpha, max atom move = 1 4.86526e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.848 | 20.848 | 20.848 | 0.0 | 90.61 Neigh | 0.71733 | 0.71733 | 0.71733 | 0.0 | 3.12 Comm | 0.44921 | 0.44921 | 0.44921 | 0.0 | 1.95 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.00 Modify | 0.0015128 | 0.0015128 | 0.0015128 | 0.0 | 0.01 Other | | 0.9919 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459509 -215.0409 -215.0409 23.581148 -68.337408 11.230737 127.85012 -215.0409 0 1459600 -215.04223 -215.04223 0.62111502 0.55864469 0.87764274 0.42705761 -215.04223 0 1459700 -215.04224 -215.04224 -0.29124614 -0.15408058 -0.39154041 -0.32811744 -215.04224 0 1459800 -215.04224 -215.04224 -0.015941334 -0.027972066 -0.060195141 0.040343204 -215.04224 0 1459900 -215.04224 -215.04224 -0.0038512934 -0.0050058832 -0.00053775502 -0.0060102418 -215.04224 0 1460000 -215.04224 -215.04224 -0.00043642249 -0.00027360403 -0.00042362194 -0.0006120415 -215.04224 0 1460100 -215.04224 -215.04224 -0.0015192843 -0.00028780888 -0.0020909006 -0.0021791432 -215.04224 0 1460200 -215.04224 -215.04224 -9.5555684e-05 -0.00018046729 0.00020238557 -0.00030858533 -215.04224 0 1460233 -215.04224 -215.04224 1.721631e-05 1.7875119e-05 1.6577796e-05 1.7196015e-05 -215.04224 0 Loop time of 31.7964 on 1 procs for 724 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 = -215.040896104 -215.042244701 -215.042244701 Force two-norm initial, final = 0.4605 2.2481e-07 Force max component initial, final = 0.397986 5.56688e-08 Final line search alpha, max atom move = 0.5 2.78344e-08 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.994 | 28.994 | 28.994 | 0.0 | 91.19 Neigh | 0.84448 | 0.84448 | 0.84448 | 0.0 | 2.66 Comm | 0.53417 | 0.53417 | 0.53417 | 0.0 | 1.68 Output | 0.020787 | 0.020787 | 0.020787 | 0.0 | 0.07 Modify | 0.022668 | 0.022668 | 0.022668 | 0.0 | 0.07 Other | | 1.38 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460233 -214.98378 -214.98378 25.099882 -78.600769 13.479726 140.42069 -214.98378 0 1460300 -214.98531 -214.98531 0.054433267 5.7602333 3.1199542 -8.7168877 -214.98531 0 1460400 -214.98537 -214.98537 0.40432147 1.7432888 0.34745878 -0.87778318 -214.98537 0 1460500 -214.98537 -214.98537 0.48300316 0.13769132 1.5145803 -0.20326215 -214.98537 0 1460600 -214.98538 -214.98538 -0.067802348 0.058330342 -0.082613011 -0.17912438 -214.98538 0 1460700 -214.98538 -214.98538 0.0074535451 -0.01804864 0.019714697 0.020694578 -214.98538 0 1460800 -214.98538 -214.98538 0.0042869569 0.01478352 0.0093747671 -0.011297416 -214.98538 0 1460900 -214.98538 -214.98538 0.0015008568 0.0015434487 0.0012384466 0.0017206752 -214.98538 0 1461000 -214.98538 -214.98538 1.3471412e-05 -0.00030745657 0.00032152981 2.6340995e-05 -214.98538 0 1461100 -214.98538 -214.98538 5.2193976e-08 5.265659e-08 7.0531617e-08 3.3393721e-08 -214.98538 0 1461200 -214.98538 -214.98538 -3.0427643e-08 -3.4634568e-08 -2.2458066e-08 -3.4190295e-08 -214.98538 0 1461300 -214.98538 -214.98538 -1.1238857e-09 -1.0883308e-09 -1.1834268e-09 -1.0998996e-09 -214.98538 0 1461400 -214.98538 -214.98538 1.2330996e-09 1.835452e-09 2.5277009e-09 -6.6385427e-10 -214.98538 0 1461402 -214.98538 -214.98538 -3.094359e-09 -4.4575445e-09 -6.786733e-09 1.9612005e-09 -214.98538 0 Loop time of 51.4739 on 1 procs for 1169 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 = -214.983775294 -214.98537676 -214.98537676 Force two-norm initial, final = 0.511342 2.61206e-11 Force max component initial, final = 0.437186 2.11308e-11 Final line search alpha, max atom move = 1 2.11308e-11 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.366 | 47.366 | 47.366 | 0.0 | 92.02 Neigh | 1.3665 | 1.3665 | 1.3665 | 0.0 | 2.65 Comm | 0.83669 | 0.83669 | 0.83669 | 0.0 | 1.63 Output | 0.021093 | 0.021093 | 0.021093 | 0.0 | 0.04 Modify | 0.024686 | 0.024686 | 0.024686 | 0.0 | 0.05 Other | | 1.859 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74778 ave 74778 max 74778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74778 Ave neighs/atom = 644.638 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461402 -215.01835 -215.01835 -14.519046 2.6440118 33.703307 -79.904458 -215.01835 0 1461500 -215.01885 -215.01885 2.8394467 3.4147281 1.7215942 3.3820178 -215.01885 0 1461600 -215.01887 -215.01887 -0.035698028 -1.116261 0.34494684 0.66422009 -215.01887 0 1461700 -215.01887 -215.01887 0.042820255 -0.12673432 0.18685994 0.068335141 -215.01887 0 1461800 -215.01887 -215.01887 -8.2070894e-05 -0.0015462475 0.0042497683 -0.0029497334 -215.01887 0 1461900 -215.01887 -215.01887 0.00066354326 -0.00062940318 -0.0018576506 0.0044776836 -215.01887 0 1462000 -215.01887 -215.01887 3.6689611e-05 5.6628656e-05 9.23354e-06 4.4206637e-05 -215.01887 0 1462100 -215.01887 -215.01887 7.2433362e-07 1.7011207e-06 -3.1899183e-07 7.9087202e-07 -215.01887 0 1462137 -215.01887 -215.01887 6.2570321e-07 6.1274911e-07 5.4726235e-07 7.1709818e-07 -215.01887 0 Loop time of 33.0576 on 1 procs for 735 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 = -215.018345295 -215.018872565 -215.018872565 Force two-norm initial, final = 0.275229 3.52076e-09 Force max component initial, final = 0.248817 2.23324e-09 Final line search alpha, max atom move = 1 2.23324e-09 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.66 | 29.66 | 29.66 | 0.0 | 89.72 Neigh | 1.3666 | 1.3666 | 1.3666 | 0.0 | 4.13 Comm | 0.60474 | 0.60474 | 0.60474 | 0.0 | 1.83 Output | 0.020813 | 0.020813 | 0.020813 | 0.0 | 0.06 Modify | 0.0024261 | 0.0024261 | 0.0024261 | 0.0 | 0.01 Other | | 1.403 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 110 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462137 -214.96345 -214.96345 24.534887 -82.175167 21.06411 134.71572 -214.96345 0 1462200 -214.96488 -214.96488 0.72785509 0.39867567 1.1425603 0.64232925 -214.96488 0 1462300 -214.9649 -214.9649 0.031386964 -0.18740881 -0.12142084 0.40299055 -214.9649 0 1462400 -214.96491 -214.96491 0.00063485381 -0.038009012 -0.029068123 0.068981697 -214.96491 0 1462500 -214.96491 -214.96491 0.00065051628 -0.0015332191 0.0022777875 0.0012069804 -214.96491 0 1462600 -214.96491 -214.96491 7.4087919e-06 -1.9765084e-07 -1.0282183e-05 3.270621e-05 -214.96491 0 1462700 -214.96491 -214.96491 8.6967324e-08 -2.8246614e-07 -4.8602507e-07 1.0293932e-06 -214.96491 0 1462800 -214.96491 -214.96491 7.4749897e-09 2.1682449e-08 -9.5328819e-10 1.6958086e-09 -214.96491 0 1462900 -214.96491 -214.96491 -8.0685858e-10 7.7965122e-10 -4.8013981e-09 1.6011712e-09 -214.96491 0 1462996 -214.96491 -214.96491 -4.8670774e-10 -5.3891649e-10 -1.1553688e-09 2.3416204e-10 -214.96491 0 Loop time of 37.4597 on 1 procs for 859 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 = -214.963451679 -214.964905458 -214.964905458 Force two-norm initial, final = 0.50352 6.44626e-12 Force max component initial, final = 0.419452 3.59746e-12 Final line search alpha, max atom move = 1 3.59746e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.528 | 34.528 | 34.528 | 0.0 | 92.17 Neigh | 0.64761 | 0.64761 | 0.64761 | 0.0 | 1.73 Comm | 0.65074 | 0.65074 | 0.65074 | 0.0 | 1.74 Output | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.00 Modify | 0.0025392 | 0.0025392 | 0.0025392 | 0.0 | 0.01 Other | | 1.631 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 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 : 1462996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462996 -214.91143 -214.91143 23.421508 -80.322002 19.905916 130.68061 -214.91143 0 1463000 -214.9122 -214.9122 24.153982 68.273874 -80.855437 85.043509 -214.9122 0 1463100 -214.91277 -214.91277 0.42522596 1.3073447 -2.7624454 2.7307786 -214.91277 0 1463200 -214.91277 -214.91277 0.016533264 -0.077047977 0.086155702 0.040492067 -214.91277 0 1463300 -214.91277 -214.91277 0.0016976992 0.0020255401 -0.010022594 0.013090152 -214.91277 0 1463400 -214.91277 -214.91277 0.028902186 0.073011896 0.030939736 -0.017245076 -214.91277 0 1463489 -214.91277 -214.91277 -6.332969e-05 0.00020195893 -0.00025337538 -0.00013857262 -214.91277 0 Loop time of 21.7846 on 1 procs for 493 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 = -214.911428619 -214.912770984 -214.912770984 Force two-norm initial, final = 0.489235 1.2361e-06 Force max component initial, final = 0.406958 7.8907e-07 Final line search alpha, max atom move = 1 7.8907e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.849 | 19.849 | 19.849 | 0.0 | 91.11 Neigh | 0.59996 | 0.59996 | 0.59996 | 0.0 | 2.75 Comm | 0.31917 | 0.31917 | 0.31917 | 0.0 | 1.47 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0013559 | 0.0013559 | 0.0013559 | 0.0 | 0.01 Other | | 1.015 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 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 : 1463489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463489 -214.86447 -214.86447 21.300321 -72.87535 17.770022 119.00629 -214.86447 0 1463500 -214.86532 -214.86532 3.2662636 0.33815644 4.2502269 5.2104076 -214.86532 0 1463600 -214.86556 -214.86556 -0.11585387 -1.7157936 2.53768 -1.169448 -214.86556 0 1463700 -214.86557 -214.86557 -0.028806199 -0.0037423795 0.035221549 -0.11789777 -214.86557 0 1463800 -214.86557 -214.86557 0.074036537 0.083772587 0.068502722 0.069834301 -214.86557 0 1463900 -214.86557 -214.86557 -0.0027794229 -0.0065127443 0.0011541349 -0.0029796594 -214.86557 0 1464000 -214.86557 -214.86557 -0.00015150497 -0.0013986898 -0.0004371812 0.001381356 -214.86557 0 1464100 -214.86557 -214.86557 -5.6403914e-06 -8.9444224e-06 -1.9981546e-06 -5.9785973e-06 -214.86557 0 1464154 -214.86557 -214.86557 7.5651498e-07 4.8885393e-06 -2.2214772e-06 -3.9751719e-07 -214.86557 0 Loop time of 29.2877 on 1 procs for 665 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 = -214.864470958 -214.865565612 -214.865565612 Force two-norm initial, final = 0.444958 1.7353e-08 Force max component initial, final = 0.370663 1.52324e-08 Final line search alpha, max atom move = 1 1.52324e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.596 | 26.596 | 26.596 | 0.0 | 90.81 Neigh | 0.90685 | 0.90685 | 0.90685 | 0.0 | 3.10 Comm | 0.52042 | 0.52042 | 0.52042 | 0.0 | 1.78 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.022322 | 0.022322 | 0.022322 | 0.0 | 0.08 Other | | 1.241 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74702 ave 74702 max 74702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74702 Ave neighs/atom = 643.983 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464154 -214.82495 -214.82495 18.127862 -61.26251 14.853274 100.79282 -214.82495 0 1464200 -214.82569 -214.82569 -4.9083527 0.44934461 -14.003927 -1.1704762 -214.82569 0 1464300 -214.82572 -214.82572 -0.019518946 0.014833815 -0.034881232 -0.038509419 -214.82572 0 1464400 -214.82572 -214.82572 -0.044869797 -0.01902211 -0.070120207 -0.045467074 -214.82572 0 1464500 -214.82572 -214.82572 -0.051512062 -0.16001708 -0.010997822 0.016478715 -214.82572 0 1464600 -214.82572 -214.82572 -0.00025806631 0.006852357 -0.010753925 0.0031273691 -214.82572 0 1464700 -214.82572 -214.82572 -4.101208e-05 -2.4154713e-05 -0.00020148933 0.00010260781 -214.82572 0 1464772 -214.82572 -214.82572 0.0006502729 0.00087010203 0.00080117112 0.00027954555 -214.82572 0 Loop time of 27.1358 on 1 procs for 618 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 = -214.824948788 -214.825724645 -214.825724645 Force two-norm initial, final = 0.376069 3.79825e-06 Force max component initial, final = 0.313983 2.71141e-06 Final line search alpha, max atom move = 1 2.71141e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.624 | 24.624 | 24.624 | 0.0 | 90.74 Neigh | 0.64602 | 0.64602 | 0.64602 | 0.0 | 2.38 Comm | 0.53349 | 0.53349 | 0.53349 | 0.0 | 1.97 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.0018468 | 0.0018468 | 0.0018468 | 0.0 | 0.01 Other | | 1.33 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464772 -214.7946 -214.7946 13.58434 -47.920604 11.08389 77.589733 -214.7946 0 1464800 -214.79501 -214.79501 5.1864457 -5.2596079 8.1336246 12.68532 -214.79501 0 1464900 -214.79505 -214.79505 -0.24082931 -1.4768676 -0.89150318 1.6458828 -214.79505 0 1465000 -214.79506 -214.79506 1.1172658 0.67724106 1.3473049 1.3272516 -214.79506 0 1465100 -214.79506 -214.79506 0.19027694 0.4884055 0.43673941 -0.35431407 -214.79506 0 1465200 -214.79506 -214.79506 -0.0063943654 -0.018432108 -0.023378972 0.022627983 -214.79506 0 1465300 -214.79506 -214.79506 0.066832442 0.064227492 0.13836537 -0.0020955374 -214.79506 0 1465397 -214.79506 -214.79506 -0.014625625 -0.021468212 -0.018927124 -0.0034815373 -214.79506 0 Loop time of 27.3936 on 1 procs for 625 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 = -214.79459879 -214.795057226 -214.795057226 Force two-norm initial, final = 0.290604 9.0371e-05 Force max component initial, final = 0.241734 6.69025e-05 Final line search alpha, max atom move = 1 6.69025e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.887 | 24.887 | 24.887 | 0.0 | 90.85 Neigh | 0.75331 | 0.75331 | 0.75331 | 0.0 | 2.75 Comm | 0.43622 | 0.43622 | 0.43622 | 0.0 | 1.59 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0017471 | 0.0017471 | 0.0017471 | 0.0 | 0.01 Other | | 1.315 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 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 : 1465397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465397 -214.77461 -214.77461 8.8229064 -31.808913 7.1832656 51.094367 -214.77461 0 1465400 -214.77464 -214.77464 -5.962729 2.5490251 -27.815157 7.3779447 -214.77464 0 1465500 -214.77481 -214.77481 0.021602426 0.85882484 -0.006749093 -0.78726847 -214.77481 0 1465600 -214.77481 -214.77481 -0.093301536 -0.089862627 -0.22450258 0.034460599 -214.77481 0 1465700 -214.77481 -214.77481 0.06809881 0.010766006 0.0093283118 0.18420211 -214.77481 0 1465800 -214.77481 -214.77481 0.01753707 0.041244394 -0.047344146 0.058710961 -214.77481 0 1465900 -214.77481 -214.77481 -0.0027865722 -0.018071402 0.01205107 -0.0023393846 -214.77481 0 1466000 -214.77481 -214.77481 -0.0063835352 0.0019682115 -0.017870342 -0.0032484747 -214.77481 0 1466100 -214.77481 -214.77481 -0.0001183058 0.00018157057 0.00017909261 -0.00071558058 -214.77481 0 1466200 -214.77481 -214.77481 0.0031255539 0.0041427497 0.0069000012 -0.001666089 -214.77481 0 1466300 -214.77481 -214.77481 -0.0010122482 -0.00031036559 -0.0008082798 -0.0019180992 -214.77481 0 1466400 -214.77481 -214.77481 -0.0011393144 -0.00025075228 -0.00011239147 -0.0030547994 -214.77481 0 1466497 -214.77481 -214.77481 -0.0002162706 0.00036917317 -0.00061816115 -0.00039982383 -214.77481 0 Loop time of 47.5475 on 1 procs for 1100 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 = -214.774613786 -214.774814826 -214.774814826 Force two-norm initial, final = 0.19178 2.71857e-06 Force max component initial, final = 0.159203 1.92614e-06 Final line search alpha, max atom move = 1 1.92614e-06 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.949 | 43.949 | 43.949 | 0.0 | 92.43 Neigh | 0.67215 | 0.67215 | 0.67215 | 0.0 | 1.41 Comm | 0.73769 | 0.73769 | 0.73769 | 0.0 | 1.55 Output | 0.02105 | 0.02105 | 0.02105 | 0.0 | 0.04 Modify | 0.023601 | 0.023601 | 0.023601 | 0.0 | 0.05 Other | | 2.144 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9585 ave 9585 max 9585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75054 ave 75054 max 75054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75054 Ave neighs/atom = 647.017 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 : 1466497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466497 -214.76573 -214.76573 3.8363658 -14.439865 3.2398023 22.70916 -214.76573 0 1466500 -214.76573 -214.76573 -3.0268604 1.1258117 -13.546787 3.3403942 -214.76573 0 1466600 -214.76577 -214.76577 0.1134381 0.19805849 -0.15583471 0.29809052 -214.76577 0 1466700 -214.76577 -214.76577 0.20013246 0.0077638812 0.27700156 0.31563193 -214.76577 0 1466800 -214.76577 -214.76577 0.0066209867 -0.0049620046 -0.04166427 0.066489234 -214.76577 0 1466900 -214.76577 -214.76577 0.010665508 -0.012203667 0.01510166 0.029098532 -214.76577 0 1467000 -214.76577 -214.76577 0.00029542176 0.00022972004 0.00032512739 0.00033141784 -214.76577 0 1467100 -214.76577 -214.76577 3.089143e-07 3.7250574e-07 2.3104517e-08 5.3113263e-07 -214.76577 0 1467200 -214.76577 -214.76577 1.4067897e-07 1.7358132e-07 1.8634462e-07 6.2110962e-08 -214.76577 0 1467300 -214.76577 -214.76577 4.4720891e-09 -1.8072076e-09 -2.1506346e-09 1.7374109e-08 -214.76577 0 1467400 -214.76577 -214.76577 1.4126693e-09 1.8252985e-09 1.6565686e-09 7.5614076e-10 -214.76577 0 1467500 -214.76577 -214.76577 3.7810299e-09 5.3252843e-09 1.1836336e-09 4.8341717e-09 -214.76577 0 1467600 -214.76577 -214.76577 -8.2120177e-10 -9.3138541e-10 -6.4218881e-10 -8.9003108e-10 -214.76577 0 1467606 -214.76577 -214.76577 -5.8628273e-11 -6.469365e-11 4.5749071e-10 -5.6868188e-10 -214.76577 0 Loop time of 47.7488 on 1 procs for 1109 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 = -214.765727708 -214.765771715 -214.765771715 Force two-norm initial, final = 0.0858873 2.7748e-12 Force max component initial, final = 0.0707633 1.77201e-12 Final line search alpha, max atom move = 1 1.77201e-12 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.844 | 44.844 | 44.844 | 0.0 | 93.92 Neigh | 0.22707 | 0.22707 | 0.22707 | 0.0 | 0.48 Comm | 0.78261 | 0.78261 | 0.78261 | 0.0 | 1.64 Output | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.00 Modify | 0.044028 | 0.044028 | 0.044028 | 0.0 | 0.09 Other | | 1.85 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75074 ave 75074 max 75074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75074 Ave neighs/atom = 647.19 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 : 1467606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467606 -214.76823 -214.76823 -1.0175474 3.7541859 -0.7889333 -6.0178948 -214.76823 0 1467700 -214.76823 -214.76823 -0.15970801 -0.38173163 -0.21593096 0.11853856 -214.76823 0 1467800 -214.76823 -214.76823 0.038475924 -0.10609713 -0.24617161 0.46769651 -214.76823 0 1467900 -214.76823 -214.76823 0.13448645 0.17184369 -0.0048131959 0.23642886 -214.76823 0 1467944 -214.76823 -214.76823 -0.0087167573 -0.015923018 0.0021599224 -0.012387176 -214.76823 0 Loop time of 14.6873 on 1 procs for 338 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 = -214.768226771 -214.768234492 -214.768234492 Force two-norm initial, final = 0.0231897 7.24477e-05 Force max component initial, final = 0.0187527 4.96177e-05 Final line search alpha, max atom move = 1 4.96177e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.785 | 13.785 | 13.785 | 0.0 | 93.85 Neigh | 0.14328 | 0.14328 | 0.14328 | 0.0 | 0.98 Comm | 0.17481 | 0.17481 | 0.17481 | 0.0 | 1.19 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.01 Other | | 0.5835 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75062 ave 75062 max 75062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75062 Ave neighs/atom = 647.086 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 : 1467944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467944 -214.78204 -214.78204 -6.0514496 21.219681 -4.8647627 -34.509267 -214.78204 0 1468000 -214.78213 -214.78213 -0.046598393 -0.072722577 0.0089816127 -0.076054215 -214.78213 0 1468100 -214.78213 -214.78213 -0.3752402 -0.31852321 -0.3935654 -0.41363201 -214.78213 0 1468200 -214.78213 -214.78213 9.4195176e-05 -0.0042639747 0.0018189132 0.0027276471 -214.78213 0 1468300 -214.78213 -214.78213 0.00037582017 0.00037590871 0.00038031958 0.00037123222 -214.78213 0 1468400 -214.78213 -214.78213 2.7458745e-08 6.8388633e-07 5.6748905e-07 -1.1689991e-06 -214.78213 0 1468500 -214.78213 -214.78213 -1.3536217e-08 -1.4857496e-08 -7.6789812e-10 -2.4983256e-08 -214.78213 0 1468541 -214.78213 -214.78213 -2.0779019e-09 -3.3440354e-09 5.2193775e-10 -3.411608e-09 -214.78213 0 Loop time of 25.9845 on 1 procs for 597 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 = -214.78203763 -214.782133346 -214.782133346 Force two-norm initial, final = 0.129181 1.77257e-11 Force max component initial, final = 0.107535 1.06314e-11 Final line search alpha, max atom move = 1 1.06314e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.243 | 24.243 | 24.243 | 0.0 | 93.30 Neigh | 0.27829 | 0.27829 | 0.27829 | 0.0 | 1.07 Comm | 0.39698 | 0.39698 | 0.39698 | 0.0 | 1.53 Output | 0.022064 | 0.022064 | 0.022064 | 0.0 | 0.08 Modify | 0.018475 | 0.018475 | 0.018475 | 0.0 | 0.07 Other | | 1.026 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75050 ave 75050 max 75050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75050 Ave neighs/atom = 646.983 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 : 1468541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468541 -214.80667 -214.80667 -10.457435 38.255003 -8.1857472 -61.441561 -214.80667 0 1468600 -214.80695 -214.80695 0.57262091 3.7165682 -3.7253967 1.7266912 -214.80695 0 1468700 -214.80697 -214.80697 0.751111 0.88091894 1.7006811 -0.32826707 -214.80697 0 1468800 -214.80697 -214.80697 -0.080259841 -0.0061609768 -0.10265786 -0.13196068 -214.80697 0 1468900 -214.80697 -214.80697 0.19876319 0.34884157 0.080130637 0.16731735 -214.80697 0 1469000 -214.80697 -214.80697 0.00034428267 -0.0038043117 0.0046675733 0.00016958635 -214.80697 0 1469100 -214.80697 -214.80697 3.0457759e-05 -0.00020938934 -0.00015860212 0.00045936473 -214.80697 0 1469200 -214.80697 -214.80697 5.4232752e-06 1.5981739e-05 -6.2278635e-06 6.5159503e-06 -214.80697 0 1469300 -214.80697 -214.80697 3.6477519e-07 3.9467892e-07 3.8836949e-07 3.1127718e-07 -214.80697 0 1469306 -214.80697 -214.80697 4.1458929e-09 1.0221535e-08 4.0706465e-09 -1.8545028e-09 -214.80697 0 Loop time of 32.2935 on 1 procs for 765 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 = -214.806671958 -214.806967577 -214.806967577 Force two-norm initial, final = 0.230427 6.9628e-10 Force max component initial, final = 0.191451 1.90631e-10 Final line search alpha, max atom move = 0.5 9.53156e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.891 | 29.891 | 29.891 | 0.0 | 92.56 Neigh | 0.77944 | 0.77944 | 0.77944 | 0.0 | 2.41 Comm | 0.54706 | 0.54706 | 0.54706 | 0.0 | 1.69 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.00 Modify | 0.0021365 | 0.0021365 | 0.0021365 | 0.0 | 0.01 Other | | 1.074 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469306 -214.84118 -214.84118 -15.015419 52.325572 -12.167305 -85.204524 -214.84118 0 1469400 -214.84174 -214.84174 -2.1241017 -1.6534651 -1.048047 -3.6707929 -214.84174 0 1469500 -214.84175 -214.84175 0.1632495 0.1450934 0.30671474 0.037940367 -214.84175 0 1469600 -214.84176 -214.84176 0.0016051638 0.083410855 0.023525589 -0.10212095 -214.84176 0 1469700 -214.84176 -214.84176 0.029142158 0.06889048 0.013642812 0.0048931835 -214.84176 0 1469800 -214.84176 -214.84176 -0.0071737761 -0.0092018443 -0.0064018099 -0.0059176739 -214.84176 0 1469900 -214.84176 -214.84176 -3.6701316e-06 7.0429359e-05 7.7709089e-05 -0.00015914884 -214.84176 0 1469905 -214.84176 -214.84176 -6.4002811e-05 -8.4292644e-05 -0.00015700899 4.9293198e-05 -214.84176 0 Loop time of 25.2924 on 1 procs for 599 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.841181372 -214.841756291 -214.841756291 Force two-norm initial, final = 0.31866 7.91584e-07 Force max component initial, final = 0.265475 4.89182e-07 Final line search alpha, max atom move = 1 4.89182e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.696 | 22.696 | 22.696 | 0.0 | 89.73 Neigh | 1.0721 | 1.0721 | 1.0721 | 0.0 | 4.24 Comm | 0.47484 | 0.47484 | 0.47484 | 0.0 | 1.88 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0016317 | 0.0016317 | 0.0016317 | 0.0 | 0.01 Other | | 1.048 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469905 -214.88415 -214.88415 -19.018718 64.357897 -15.667728 -105.74632 -214.88415 0 1470000 -214.88502 -214.88502 -0.64555873 -1.6071932 -0.10760743 -0.22187559 -214.88502 0 1470100 -214.88503 -214.88503 -0.31950908 -0.58982709 0.047241687 -0.41594184 -214.88503 0 1470200 -214.88503 -214.88503 -0.26798171 -0.47963432 -0.4394505 0.11513968 -214.88503 0 1470300 -214.88504 -214.88504 -0.040749554 0.077561269 -0.02797601 -0.17183392 -214.88504 0 1470400 -214.88504 -214.88504 -0.0040900614 -0.011242858 -0.0030448433 0.0020175174 -214.88504 0 1470500 -214.88504 -214.88504 0.00055992987 0.0036209173 -0.0035992166 0.0016580889 -214.88504 0 1470600 -214.88504 -214.88504 -1.866054e-05 -3.4037729e-05 -1.5186891e-05 -6.7570008e-06 -214.88504 0 1470650 -214.88504 -214.88504 -7.5534521e-08 -5.3969995e-07 -2.0551816e-07 5.1861455e-07 -214.88504 0 Loop time of 30.712 on 1 procs for 745 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 = -214.884145041 -214.885035229 -214.885035229 Force two-norm initial, final = 0.394672 1.19963e-07 Force max component initial, final = 0.329439 2.80343e-08 Final line search alpha, max atom move = 0.5 1.40172e-08 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.377 | 28.377 | 28.377 | 0.0 | 92.40 Neigh | 0.54995 | 0.54995 | 0.54995 | 0.0 | 1.79 Comm | 0.40799 | 0.40799 | 0.40799 | 0.0 | 1.33 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.022449 | 0.022449 | 0.022449 | 0.0 | 0.07 Other | | 1.354 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74670 ave 74670 max 74670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74670 Ave neighs/atom = 643.707 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 : 1470650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470650 -214.93355 -214.93355 -22.055689 72.562661 -18.278127 -120.4516 -214.93355 0 1470700 -214.93465 -214.93465 -6.6604709 -5.0685078 -9.9534707 -4.959434 -214.93465 0 1470800 -214.93472 -214.93472 0.044026156 0.016292989 0.33668771 -0.22090223 -214.93472 0 1470900 -214.93472 -214.93472 0.0027806493 -0.015976662 0.011808952 0.012509658 -214.93472 0 1471000 -214.93472 -214.93472 -0.010391106 -0.029521356 0.015184645 -0.016836608 -214.93472 0 1471100 -214.93472 -214.93472 0.0061276345 0.0097302 0.0026969105 0.0059557931 -214.93472 0 1471147 -214.93472 -214.93472 0.00088739331 6.7344495e-05 -0.0010151455 0.0036099809 -214.93472 0 Loop time of 21.2736 on 1 procs for 497 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.933546477 -214.934722579 -214.934722579 Force two-norm initial, final = 0.448521 1.24965e-05 Force max component initial, final = 0.375198 1.12465e-05 Final line search alpha, max atom move = 1 1.12465e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.021 | 19.021 | 19.021 | 0.0 | 89.41 Neigh | 1.0925 | 1.0925 | 1.0925 | 0.0 | 5.14 Comm | 0.38231 | 0.38231 | 0.38231 | 0.0 | 1.80 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0013211 | 0.0013211 | 0.0013211 | 0.0 | 0.01 Other | | 0.7763 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471147 -214.98674 -214.98674 -23.38455 77.697687 -19.510191 -128.34115 -214.98674 0 1471200 -214.98801 -214.98801 -2.3747885 -0.5078733 3.6173016 -10.233794 -214.98801 0 1471300 -214.98808 -214.98808 3.0130438 2.7909012 3.2045434 3.0436868 -214.98808 0 1471400 -214.9881 -214.9881 0.1697126 0.34545384 -0.15741764 0.32110161 -214.9881 0 1471500 -214.9881 -214.9881 0.01860019 0.032656842 -0.026503062 0.04964679 -214.9881 0 1471600 -214.9881 -214.9881 0.0028029507 -0.0047026083 -0.00025685835 0.013368319 -214.9881 0 1471700 -214.9881 -214.9881 5.5103975e-05 -0.00063525565 -9.5605237e-05 0.00089617281 -214.9881 0 1471800 -214.9881 -214.9881 0.0010636404 0.0014076819 0.001001537 0.00078170216 -214.9881 0 1471900 -214.9881 -214.9881 2.3862935e-06 6.3588565e-05 -6.0197689e-05 3.7680051e-06 -214.9881 0 1471964 -214.9881 -214.9881 7.7170721e-07 6.3836199e-07 8.0615575e-07 8.7060389e-07 -214.9881 0 Loop time of 34.7662 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.986740553 -214.988102985 -214.988102985 Force two-norm initial, final = 0.478487 4.35473e-09 Force max component initial, final = 0.399708 2.71189e-09 Final line search alpha, max atom move = 1 2.71189e-09 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.317 | 31.317 | 31.317 | 0.0 | 90.08 Neigh | 1.5572 | 1.5572 | 1.5572 | 0.0 | 4.48 Comm | 0.50511 | 0.50511 | 0.50511 | 0.0 | 1.45 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.00 Modify | 0.0023184 | 0.0023184 | 0.0023184 | 0.0 | 0.01 Other | | 1.384 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 Neighbor list builds = 136 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471964 -215.04039 -215.04039 -22.934097 78.186773 -19.940846 -127.04822 -215.04039 0 1472000 -215.04166 -215.04166 13.72499 10.624756 20.20942 10.340794 -215.04166 0 1472100 -215.04177 -215.04177 0.033573964 -2.0576412 -0.24697287 2.405336 -215.04177 0 1472200 -215.04178 -215.04178 -0.035582129 -0.043729581 -0.04816813 -0.014848676 -215.04178 0 1472300 -215.04178 -215.04178 -0.033179467 -0.037695579 0.0096863821 -0.071529203 -215.04178 0 1472400 -215.04178 -215.04178 0.00023184963 0.0026956838 -0.0044661674 0.0024660325 -215.04178 0 1472500 -215.04178 -215.04178 -0.0001434323 -0.0013930341 0.00013244552 0.00083029168 -215.04178 0 1472600 -215.04178 -215.04178 -0.00010928671 -0.0004073454 0.0001444314 -6.4946137e-05 -215.04178 0 1472700 -215.04178 -215.04178 -3.1569694e-05 -4.3588156e-05 -4.4440506e-05 -6.6804211e-06 -215.04178 0 1472723 -215.04178 -215.04178 -2.8962307e-09 3.7959532e-08 -1.3017014e-07 8.3521911e-08 -215.04178 0 Loop time of 32.3022 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.040394208 -215.041776415 -215.041776415 Force two-norm initial, final = 0.476034 7.56874e-09 Force max component initial, final = 0.395615 1.50539e-09 Final line search alpha, max atom move = 0.5 7.52694e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.102 | 29.102 | 29.102 | 0.0 | 90.09 Neigh | 1.3448 | 1.3448 | 1.3448 | 0.0 | 4.16 Comm | 0.55486 | 0.55486 | 0.55486 | 0.0 | 1.72 Output | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.00 Modify | 0.0021179 | 0.0021179 | 0.0021179 | 0.0 | 0.01 Other | | 1.298 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 Neighbor list builds = 120 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472723 -215.09058 -215.09058 -21.364747 72.724557 -19.027407 -117.79139 -215.09058 0 1472800 -215.09177 -215.09177 -0.42680454 -0.12587065 -0.82000589 -0.33453707 -215.09177 0 1472900 -215.09179 -215.09179 -0.11892577 -0.53049484 0.45582759 -0.28211005 -215.09179 0 1473000 -215.09179 -215.09179 -0.14287812 -0.24285452 0.068729193 -0.25450903 -215.09179 0 1473100 -215.09179 -215.09179 0.080082684 -0.043487085 -0.061419593 0.34515473 -215.09179 0 1473200 -215.09179 -215.09179 0.047295743 0.04294179 0.066802867 0.032142571 -215.09179 0 1473300 -215.09179 -215.09179 -0.0069196228 -0.0078901148 -0.0089446955 -0.0039240582 -215.09179 0 1473400 -215.09179 -215.09179 -7.4818427e-05 -0.0038249081 -0.00072676143 0.0043272143 -215.09179 0 1473445 -215.09179 -215.09179 1.0955192e-05 0.00010993947 -9.5340865e-06 -6.7539809e-05 -215.09179 0 Loop time of 30.0867 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.090578783 -215.091792052 -215.091792052 Force two-norm initial, final = 0.441942 5.42812e-07 Force max component initial, final = 0.36673 3.42123e-07 Final line search alpha, max atom move = 1 3.42123e-07 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.833 | 27.833 | 27.833 | 0.0 | 92.51 Neigh | 0.77895 | 0.77895 | 0.77895 | 0.0 | 2.59 Comm | 0.39545 | 0.39545 | 0.39545 | 0.0 | 1.31 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.001982 | 0.001982 | 0.001982 | 0.0 | 0.01 Other | | 1.077 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473445 -215.13303 -215.13303 -17.740733 61.760132 -16.694812 -98.287518 -215.13303 0 1473500 -215.13386 -215.13386 1.4181611 -3.8161956 12.480568 -4.4098895 -215.13386 0 1473600 -215.13389 -215.13389 0.16090549 2.1875198 0.57794567 -2.282749 -215.13389 0 1473700 -215.1339 -215.1339 0.34475948 0.45890261 0.93564962 -0.36027379 -215.1339 0 1473800 -215.1339 -215.1339 0.042978147 0.0061662337 -0.072733966 0.19550217 -215.1339 0 1473900 -215.13391 -215.13391 -0.097768101 -0.055121597 -0.27139653 0.033213825 -215.13391 0 1474000 -215.13391 -215.13391 -0.03584337 0.030172222 -0.042080015 -0.095622317 -215.13391 0 1474100 -215.13391 -215.13391 -0.019353497 -0.040015869 -0.015228101 -0.0028165207 -215.13391 0 1474200 -215.13391 -215.13391 -0.001621456 0.0023661595 -0.0061337524 -0.0010967751 -215.13391 0 1474300 -215.13391 -215.13391 -3.5040028e-06 -4.5020301e-06 -4.236988e-06 -1.7729902e-06 -215.13391 0 1474400 -215.13391 -215.13391 -1.0250738e-06 -1.5463559e-06 1.06449e-06 -2.5933554e-06 -215.13391 0 1474477 -215.13391 -215.13391 3.3130223e-07 9.4304383e-07 -1.9365096e-07 2.4451381e-07 -215.13391 0 Loop time of 43.0021 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 = -215.133034672 -215.133906421 -215.133906421 Force two-norm initial, final = 0.370932 3.11384e-09 Force max component initial, final = 0.305962 2.93443e-09 Final line search alpha, max atom move = 1 2.93443e-09 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.379 | 39.379 | 39.379 | 0.0 | 91.58 Neigh | 1.0481 | 1.0481 | 1.0481 | 0.0 | 2.44 Comm | 0.85266 | 0.85266 | 0.85266 | 0.0 | 1.98 Output | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.00 Modify | 0.019127 | 0.019127 | 0.019127 | 0.0 | 0.04 Other | | 1.702 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474477 -215.16362 -215.16362 -11.868281 46.1905 -12.781601 -69.013741 -215.16362 0 1474500 -215.16401 -215.16401 5.4709605 7.6605375 12.877292 -4.1249479 -215.16401 0 1474600 -215.16407 -215.16407 0.088345289 -0.44775016 -0.056217294 0.76900332 -215.16407 0 1474700 -215.16407 -215.16407 -0.036325259 0.32964269 -0.85170468 0.41308622 -215.16407 0 1474800 -215.16407 -215.16407 0.0030853232 0.10996356 0.14195813 -0.24266572 -215.16407 0 1474900 -215.16407 -215.16407 -0.00076309111 0.01317856 0.012915411 -0.028383245 -215.16407 0 1475000 -215.16407 -215.16407 0.0010721042 0.00052789366 0.00053687129 0.0021515476 -215.16407 0 1475100 -215.16407 -215.16407 -0.00048973208 -0.0005594796 -0.00047724097 -0.00043247567 -215.16407 0 1475200 -215.16407 -215.16407 9.9979284e-06 9.7629373e-06 9.6256899e-06 1.0605158e-05 -215.16407 0 1475207 -215.16407 -215.16407 -1.6033339e-05 -5.9933642e-05 2.8807495e-05 -1.6973869e-05 -215.16407 0 Loop time of 30.0679 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.163616052 -215.16407368 -215.16407368 Force two-norm initial, final = 0.265795 2.14063e-07 Force max component initial, final = 0.214809 1.8649e-07 Final line search alpha, max atom move = 1 1.8649e-07 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.867 | 27.867 | 27.867 | 0.0 | 92.68 Neigh | 0.48069 | 0.48069 | 0.48069 | 0.0 | 1.60 Comm | 0.49498 | 0.49498 | 0.49498 | 0.0 | 1.65 Output | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.00 Modify | 0.0020127 | 0.0020127 | 0.0020127 | 0.0 | 0.01 Other | | 1.223 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475207 -215.17893 -215.17893 -5.9653907 24.600767 -8.1497231 -34.347216 -215.17893 0 1475300 -215.17905 -215.17905 0.29421695 -0.7604526 0.76897284 0.87413061 -215.17905 0 1475400 -215.17906 -215.17906 0.26138873 0.089746271 1.1819672 -0.48754733 -215.17906 0 1475500 -215.17906 -215.17906 -0.13912228 -0.12921994 -0.16620102 -0.12194588 -215.17906 0 1475600 -215.17906 -215.17906 0.24029012 0.14152383 0.34924981 0.23009673 -215.17906 0 1475700 -215.17906 -215.17906 -0.0019851429 -0.0017309792 -0.0022838826 -0.0019405671 -215.17906 0 1475800 -215.17906 -215.17906 -0.00016006742 -0.00018153342 -0.00028133448 -1.733435e-05 -215.17906 0 1475900 -215.17906 -215.17906 -2.2999584e-05 -5.7261827e-05 -1.3276378e-06 -1.0409286e-05 -215.17906 0 1475924 -215.17906 -215.17906 1.2058527e-07 -1.0477513e-06 1.4556537e-06 -4.6146595e-08 -215.17906 0 Loop time of 29.3262 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.178933239 -215.179056312 -215.179056312 Force two-norm initial, final = 0.13616 3.64123e-08 Force max component initial, final = 0.106899 8.85082e-09 Final line search alpha, max atom move = 1 8.85082e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.185 | 27.185 | 27.185 | 0.0 | 92.70 Neigh | 0.32672 | 0.32672 | 0.32672 | 0.0 | 1.11 Comm | 0.57713 | 0.57713 | 0.57713 | 0.0 | 1.97 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.00 Modify | 0.0019836 | 0.0019836 | 0.0019836 | 0.0 | 0.01 Other | | 1.235 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 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 : 1475924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475924 -215.17706 -215.17706 0.97899289 0.79127304 -2.6961389 4.8418445 -215.17706 0 1476000 -215.17708 -215.17708 0.06207122 0.1687352 0.010342532 0.0071359308 -215.17708 0 1476100 -215.17708 -215.17708 0.078813459 0.20464869 0.13952622 -0.10773454 -215.17708 0 1476200 -215.17708 -215.17708 -0.015486489 -0.057707787 0.031872613 -0.020624294 -215.17708 0 1476300 -215.17708 -215.17708 0.0059673392 -0.0020877269 0.015792298 0.0041974465 -215.17708 0 1476400 -215.17708 -215.17708 0.0038026301 0.0015928412 0.0061193517 0.0036956974 -215.17708 0 1476500 -215.17708 -215.17708 0.00021048761 8.5427657e-05 0.00013761108 0.00040842409 -215.17708 0 1476600 -215.17708 -215.17708 2.1695249e-06 8.2798315e-06 -1.0282553e-05 8.5112966e-06 -215.17708 0 1476700 -215.17708 -215.17708 -3.3840312e-07 1.6429751e-06 1.5028198e-06 -4.1610043e-06 -215.17708 0 1476800 -215.17708 -215.17708 5.6201546e-09 7.7698834e-09 1.0347397e-09 8.0558408e-09 -215.17708 0 1476893 -215.17708 -215.17708 7.8916592e-10 9.6252586e-10 9.1229356e-10 4.9267835e-10 -215.17708 0 Loop time of 39.1689 on 1 procs for 969 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.177064 -215.177076844 -215.177076844 Force two-norm initial, final = 0.019286 4.59985e-12 Force max component initial, final = 0.0150686 2.99555e-12 Final line search alpha, max atom move = 1 2.99555e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.853 | 36.853 | 36.853 | 0.0 | 94.09 Neigh | 0.053037 | 0.053037 | 0.053037 | 0.0 | 0.14 Comm | 0.7004 | 0.7004 | 0.7004 | 0.0 | 1.79 Output | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.00 Modify | 0.0026233 | 0.0026233 | 0.0026233 | 0.0 | 0.01 Other | | 1.559 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476893 -215.15804 -215.15804 8.0856126 -23.45529 3.023306 44.688822 -215.15804 0 1476900 -215.15816 -215.15816 -1.6590888 -4.9852629 -1.3901105 1.398107 -215.15816 0 1477000 -215.15823 -215.15823 -0.33846533 -0.22802876 -0.33481763 -0.45254959 -215.15823 0 1477100 -215.15823 -215.15823 0.026852215 0.26396729 0.11587978 -0.29929043 -215.15823 0 1477200 -215.15823 -215.15823 -0.019229792 -0.0023402983 0.026364819 -0.081713898 -215.15823 0 1477300 -215.15823 -215.15823 -0.0057003101 -0.0080679158 0.0034866296 -0.012519644 -215.15823 0 1477400 -215.15823 -215.15823 0.001084641 0.0011383524 0.0017944284 0.00032114215 -215.15823 0 1477500 -215.15823 -215.15823 -0.00076696472 -0.0012881216 -0.00040370762 -0.00060906494 -215.15823 0 1477600 -215.15823 -215.15823 -4.5509802e-05 -4.5563162e-05 -4.5756796e-05 -4.5209448e-05 -215.15823 0 1477700 -215.15823 -215.15823 -1.2610095e-07 -1.3837211e-07 -4.4100583e-08 -1.9583016e-07 -215.15823 0 1477770 -215.15823 -215.15823 -1.7369151e-09 -4.2989088e-10 -3.24714e-09 -1.5337144e-09 -215.15823 0 Loop time of 35.917 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.158042717 -215.158229258 -215.158229258 Force two-norm initial, final = 0.160372 1.41767e-11 Force max component initial, final = 0.13908 1.01059e-11 Final line search alpha, max atom move = 1 1.01059e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.954 | 32.954 | 32.954 | 0.0 | 91.75 Neigh | 0.33822 | 0.33822 | 0.33822 | 0.0 | 0.94 Comm | 0.76327 | 0.76327 | 0.76327 | 0.0 | 2.13 Output | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.00 Modify | 0.039222 | 0.039222 | 0.039222 | 0.0 | 0.11 Other | | 1.821 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 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 : 1477770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477770 -215.12387 -215.12387 14.353646 -45.871591 8.0420184 80.89051 -215.12387 0 1477800 -215.12439 -215.12439 -1.9808281 -3.849928 -0.4117349 -1.6808214 -215.12439 0 1477900 -215.12445 -215.12445 0.11982517 -0.07696896 0.42013194 0.016312535 -215.12445 0 1478000 -215.12445 -215.12445 0.064374912 0.0014868649 0.26061734 -0.068979466 -215.12445 0 1478100 -215.12445 -215.12445 -0.0045867069 0.068189469 -0.060651753 -0.021297837 -215.12445 0 1478200 -215.12445 -215.12445 -0.011976846 0.082680633 -0.020902547 -0.097708625 -215.12445 0 1478300 -215.12445 -215.12445 0.001505312 -0.00059701474 0.0061363333 -0.0010233825 -215.12445 0 1478373 -215.12445 -215.12445 -0.0012108442 -0.00088589139 -0.0022679112 -0.00047873008 -215.12445 0 Loop time of 24.8355 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 = -215.123870642 -215.124447402 -215.124447402 Force two-norm initial, final = 0.295612 1.35848e-05 Force max component initial, final = 0.25176 7.05864e-06 Final line search alpha, max atom move = 1 7.05864e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.711 | 22.711 | 22.711 | 0.0 | 91.44 Neigh | 0.49242 | 0.49242 | 0.49242 | 0.0 | 1.98 Comm | 0.37505 | 0.37505 | 0.37505 | 0.0 | 1.51 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.0016818 | 0.0016818 | 0.0016818 | 0.0 | 0.01 Other | | 1.255 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 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 : 1478373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478373 -215.07806 -215.07806 19.974496 -62.643246 12.655671 109.91106 -215.07806 0 1478400 -215.07899 -215.07899 -3.5070172 -14.416559 6.2300753 -2.3345683 -215.07899 0 1478500 -215.07909 -215.07909 0.47342698 2.7964786 -1.8372661 0.46106847 -215.07909 0 1478600 -215.07909 -215.07909 0.14923349 -0.11344455 0.32113663 0.24000839 -215.07909 0 1478700 -215.07909 -215.07909 0.21464269 -0.13393755 0.41639524 0.36147038 -215.07909 0 1478800 -215.07909 -215.07909 0.012185017 0.063256569 0.019563588 -0.046265106 -215.07909 0 1478900 -215.07909 -215.07909 0.00020865302 0.00012495487 -0.00030758961 0.00080859379 -215.07909 0 1478945 -215.07909 -215.07909 -0.0022307384 -0.0015150189 -0.0028243015 -0.0023528948 -215.07909 0 Loop time of 24.0588 on 1 procs for 572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.078058158 -215.079090328 -215.079090328 Force two-norm initial, final = 0.402559 1.2439e-05 Force max component initial, final = 0.342114 8.79123e-06 Final line search alpha, max atom move = 1 8.79123e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.961 | 21.961 | 21.961 | 0.0 | 91.28 Neigh | 0.8596 | 0.8596 | 0.8596 | 0.0 | 3.57 Comm | 0.38445 | 0.38445 | 0.38445 | 0.0 | 1.60 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.0015273 | 0.0015273 | 0.0015273 | 0.0 | 0.01 Other | | 0.8519 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478945 -215.02487 -215.02487 23.826709 -74.197072 15.623505 130.0537 -215.02487 0 1479000 -215.02617 -215.02617 3.9807525 2.7035509 -1.6665723 10.905279 -215.02617 0 1479100 -215.02625 -215.02625 0.74256937 0.94966016 1.5850396 -0.30699167 -215.02625 0 1479200 -215.02626 -215.02626 0.061335038 0.49261528 -0.77674354 0.46813337 -215.02626 0 1479300 -215.02626 -215.02626 0.34786041 0.36706841 0.38163598 0.29487685 -215.02626 0 1479400 -215.02626 -215.02626 0.013520569 -0.08610593 0.14637822 -0.019710579 -215.02626 0 1479500 -215.02626 -215.02626 -0.097545715 -0.026066103 -0.11966201 -0.14690903 -215.02626 0 1479600 -215.02626 -215.02626 -0.0019736388 -0.0012746508 -0.0057346607 0.0010883952 -215.02626 0 1479700 -215.02626 -215.02626 -0.00015722451 -0.00078932558 -0.00085783392 0.001175486 -215.02626 0 1479800 -215.02626 -215.02626 -3.7990317e-05 1.1437146e-05 -8.4810659e-05 -4.0597438e-05 -215.02626 0 1479900 -215.02626 -215.02626 -3.9383169e-07 -7.3756852e-07 7.6867796e-07 -1.2126045e-06 -215.02626 0 1479995 -215.02626 -215.02626 -1.697332e-10 7.146844e-09 -1.020055e-08 2.5445062e-09 -215.02626 0 Loop time of 43.6283 on 1 procs for 1050 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.024865577 -215.026260257 -215.026260257 Force two-norm initial, final = 0.476541 4.15438e-11 Force max component initial, final = 0.404864 3.17558e-11 Final line search alpha, max atom move = 1 3.17558e-11 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.001 | 40.001 | 40.001 | 0.0 | 91.69 Neigh | 1.1413 | 1.1413 | 1.1413 | 0.0 | 2.62 Comm | 0.65218 | 0.65218 | 0.65218 | 0.0 | 1.49 Output | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.00 Modify | 0.0028694 | 0.0028694 | 0.0028694 | 0.0 | 0.01 Other | | 1.83 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74810 ave 74810 max 74810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74810 Ave neighs/atom = 644.914 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479995 -214.96862 -214.96862 24.846945 -81.135363 16.745001 138.9312 -214.96862 0 1480000 -214.96963 -214.96963 -21.131388 -0.24397916 -35.99634 -27.153844 -214.96963 0 1480100 -214.97016 -214.97016 -7.7175655 -7.6966359 -0.68122067 -14.77484 -214.97016 0 1480200 -214.97018 -214.97018 -0.016508431 0.4626891 -0.52374796 0.01153357 -214.97018 0 1480300 -214.97018 -214.97018 -0.12983915 0.3457726 -0.4424822 -0.29280786 -214.97018 0 1480400 -214.97018 -214.97018 0.030329094 0.061848144 0.0043189755 0.024820162 -214.97018 0 1480500 -214.97018 -214.97018 0.00064196024 0.00061526845 0.00048533034 0.00082528192 -214.97018 0 1480600 -214.97018 -214.97018 8.6168644e-05 0.00016859881 -0.00011335989 0.00020326701 -214.97018 0 1480613 -214.97018 -214.97018 -3.9264553e-05 -5.8268455e-05 -5.0851657e-05 -8.6735471e-06 -214.97018 0 Loop time of 25.9942 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.968619523 -214.970179249 -214.970179249 Force two-norm initial, final = 0.511966 6.61684e-07 Force max component initial, final = 0.432568 1.81511e-07 Final line search alpha, max atom move = 1 1.81511e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.686 | 23.686 | 23.686 | 0.0 | 91.12 Neigh | 0.88856 | 0.88856 | 0.88856 | 0.0 | 3.42 Comm | 0.33738 | 0.33738 | 0.33738 | 0.0 | 1.30 Output | 0.020812 | 0.020812 | 0.020812 | 0.0 | 0.08 Modify | 0.021984 | 0.021984 | 0.021984 | 0.0 | 0.08 Other | | 1.04 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480613 -214.91324 -214.91324 25.042543 -81.344556 16.943164 139.52902 -214.91324 0 1480700 -214.91475 -214.91475 0.43313268 -1.7129919 -0.075635796 3.0880258 -214.91475 0 1480800 -214.91476 -214.91476 0.38978876 0.028696217 0.83970202 0.30096805 -214.91476 0 1480900 -214.91476 -214.91476 -0.095134719 -0.017768285 -0.35614106 0.088505187 -214.91476 0 1481000 -214.91476 -214.91476 0.00011898627 -0.0090381527 0.012788956 -0.0033938445 -214.91476 0 1481100 -214.91476 -214.91476 -0.0027775709 -0.0015895493 -0.0029503086 -0.0037928548 -214.91476 0 1481200 -214.91476 -214.91476 6.5429728e-06 -5.6784728e-05 5.241522e-06 7.1172125e-05 -214.91476 0 1481300 -214.91476 -214.91476 -3.4669272e-08 -5.9270705e-06 4.7244715e-06 1.0985912e-06 -214.91476 0 1481400 -214.91476 -214.91476 1.4818579e-08 4.5186848e-09 7.6480561e-08 -3.654351e-08 -214.91476 0 1481500 -214.91476 -214.91476 1.8521153e-09 2.0277672e-09 8.0565313e-10 2.7229255e-09 -214.91476 0 1481563 -214.91476 -214.91476 1.9420058e-10 -1.0341468e-09 3.3836652e-10 1.2783821e-09 -214.91476 0 Loop time of 38.9775 on 1 procs for 950 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.913243341 -214.914762003 -214.914762003 Force two-norm initial, final = 0.513864 5.60013e-12 Force max component initial, final = 0.434505 3.98029e-12 Final line search alpha, max atom move = 1 3.98029e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.078 | 36.078 | 36.078 | 0.0 | 92.56 Neigh | 0.57424 | 0.57424 | 0.57424 | 0.0 | 1.47 Comm | 0.69735 | 0.69735 | 0.69735 | 0.0 | 1.79 Output | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.00 Modify | 0.022912 | 0.022912 | 0.022912 | 0.0 | 0.06 Other | | 1.604 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74766 ave 74766 max 74766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74766 Ave neighs/atom = 644.534 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481563 -214.86204 -214.86204 23.173553 -75.940677 15.68805 129.77329 -214.86204 0 1481600 -214.86325 -214.86325 4.9039009 9.1267106 3.4728253 2.1121668 -214.86325 0 1481700 -214.86333 -214.86333 0.1963311 -0.62457063 2.1265884 -0.91302452 -214.86333 0 1481800 -214.86333 -214.86333 -0.031533769 -0.30718162 0.13639135 0.076188956 -214.86333 0 1481900 -214.86334 -214.86334 -0.018175919 -0.18527041 0.18930531 -0.058562657 -214.86334 0 1482000 -214.86334 -214.86334 -0.004851786 -0.012463417 -0.0058272887 0.003735348 -214.86334 0 1482100 -214.86334 -214.86334 0.00021034012 -0.0030756107 -0.0023014345 0.0060080656 -214.86334 0 1482200 -214.86334 -214.86334 -0.0035000875 -0.0072778128 -0.0035014971 0.00027904732 -214.86334 0 1482300 -214.86334 -214.86334 -0.0013703592 -0.0014203429 -0.0017543694 -0.00093636513 -214.86334 0 1482400 -214.86334 -214.86334 -0.00011355627 -0.00020784487 -0.00026642471 0.00013360077 -214.86334 0 1482500 -214.86334 -214.86334 -6.898979e-07 -1.5672888e-05 2.7257705e-05 -1.365451e-05 -214.86334 0 1482600 -214.86334 -214.86334 -6.4071118e-06 -3.0540195e-05 1.0251908e-05 1.0669515e-06 -214.86334 0 1482700 -214.86334 -214.86334 1.7092161e-08 1.8973194e-08 1.5924566e-08 1.6378724e-08 -214.86334 0 1482747 -214.86334 -214.86334 -6.7738572e-10 -3.4747482e-09 -2.2424383e-10 1.6668349e-09 -214.86334 0 Loop time of 50.3417 on 1 procs for 1184 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 = -214.8620381 -214.863335325 -214.863335325 Force two-norm initial, final = 0.478408 2.5773e-11 Force max component initial, final = 0.404196 1.08273e-11 Final line search alpha, max atom move = 1 1.08273e-11 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.307 | 46.307 | 46.307 | 0.0 | 91.99 Neigh | 0.99401 | 0.99401 | 0.99401 | 0.0 | 1.97 Comm | 0.83757 | 0.83757 | 0.83757 | 0.0 | 1.66 Output | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.00 Modify | 0.023867 | 0.023867 | 0.023867 | 0.0 | 0.05 Other | | 2.178 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 86 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482747 -214.81759 -214.81759 20.23627 -66.934019 13.811675 113.83115 -214.81759 0 1482800 -214.81855 -214.81855 -0.005515009 0.43090708 -0.089987697 -0.35746441 -214.81855 0 1482900 -214.81857 -214.81857 -0.12619943 -0.17517162 -0.42152376 0.21809709 -214.81857 0 1483000 -214.81857 -214.81857 -0.012122573 -0.022179271 -0.028506516 0.014318067 -214.81857 0 1483100 -214.81857 -214.81857 4.9913513e-05 -0.0012808674 -0.0034358292 0.0048664371 -214.81857 0 1483158 -214.81857 -214.81857 0.0003076882 0.00065878444 0.00073137833 -0.00046709817 -214.81857 0 Loop time of 18.2396 on 1 procs for 411 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 = -214.817593189 -214.818573411 -214.818573411 Force two-norm initial, final = 0.42012 3.40293e-06 Force max component initial, final = 0.354601 2.27846e-06 Final line search alpha, max atom move = 1 2.27846e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.377 | 16.377 | 16.377 | 0.0 | 89.79 Neigh | 0.77708 | 0.77708 | 0.77708 | 0.0 | 4.26 Comm | 0.36386 | 0.36386 | 0.36386 | 0.0 | 1.99 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.01 Other | | 0.7201 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 1483158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483158 -214.78187 -214.78187 16.055892 -54.409473 11.080707 91.496442 -214.78187 0 1483200 -214.78247 -214.78247 0.75078364 -1.9895229 -1.5029551 5.7448289 -214.78247 0 1483300 -214.7825 -214.7825 0.3047664 -0.17683282 0.085953531 1.0051785 -214.7825 0 1483400 -214.7825 -214.7825 -0.58814547 -0.19971628 -0.048671406 -1.5160487 -214.7825 0 1483500 -214.7825 -214.7825 -0.15549715 0.023084147 -0.31831485 -0.17126074 -214.7825 0 1483600 -214.7825 -214.7825 0.0052673417 -0.0033309637 0.0085504711 0.010582518 -214.7825 0 1483700 -214.7825 -214.7825 0.0005435799 0.00062839501 0.00023549445 0.00076685023 -214.7825 0 1483800 -214.7825 -214.7825 1.6357125e-06 5.2690577e-06 3.5593032e-05 -3.5954952e-05 -214.7825 0 1483864 -214.7825 -214.7825 -2.0587829e-08 2.579068e-08 -3.3858413e-08 -5.3695753e-08 -214.7825 0 Loop time of 31.046 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 = -214.78186864 -214.782501355 -214.782501355 Force two-norm initial, final = 0.338693 5.40278e-09 Force max component initial, final = 0.285068 1.2704e-09 Final line search alpha, max atom move = 0.5 6.35202e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.462 | 28.462 | 28.462 | 0.0 | 91.68 Neigh | 0.7699 | 0.7699 | 0.7699 | 0.0 | 2.48 Comm | 0.42082 | 0.42082 | 0.42082 | 0.0 | 1.36 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.0020945 | 0.0020945 | 0.0020945 | 0.0 | 0.01 Other | | 1.391 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 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 : 1483864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483864 -214.75624 -214.75624 11.666882 -38.929912 7.8308591 66.099697 -214.75624 0 1483900 -214.75654 -214.75654 0.13103825 -0.11333344 1.3581613 -0.85171311 -214.75654 0 1484000 -214.75657 -214.75657 0.035435004 0.14498442 0.024664982 -0.063344392 -214.75657 0 1484100 -214.75657 -214.75657 0.16608219 0.092456034 0.42473199 -0.018941441 -214.75657 0 1484200 -214.75657 -214.75657 -0.00015046017 0.085306844 -0.0050607331 -0.080697491 -214.75657 0 1484300 -214.75657 -214.75657 -0.0004485223 0.0012020389 0.0003959514 -0.0029435572 -214.75657 0 1484400 -214.75657 -214.75657 -0.0001119417 -0.00014553884 -1.6670752e-05 -0.0001736155 -214.75657 0 1484500 -214.75657 -214.75657 -1.1508503e-07 6.8580918e-07 -9.9262448e-07 -3.8439792e-08 -214.75657 0 1484600 -214.75657 -214.75657 -3.9304987e-08 8.1078079e-09 -7.2782527e-08 -5.3240241e-08 -214.75657 0 1484700 -214.75657 -214.75657 -5.0216734e-09 -4.7833202e-10 -1.5849553e-08 1.2628653e-09 -214.75657 0 1484795 -214.75657 -214.75657 4.1562785e-10 9.6653625e-10 2.6497356e-11 2.5384995e-10 -214.75657 0 Loop time of 40.4308 on 1 procs for 931 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 = -214.756243004 -214.756571626 -214.756571626 Force two-norm initial, final = 0.24404 3.88801e-12 Force max component initial, final = 0.205966 3.01236e-12 Final line search alpha, max atom move = 1 3.01236e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.341 | 37.341 | 37.341 | 0.0 | 92.36 Neigh | 0.57634 | 0.57634 | 0.57634 | 0.0 | 1.43 Comm | 0.72255 | 0.72255 | 0.72255 | 0.0 | 1.79 Output | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.00 Modify | 0.020328 | 0.020328 | 0.020328 | 0.0 | 0.05 Other | | 1.77 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75054 ave 75054 max 75054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75054 Ave neighs/atom = 647.017 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 : 1484795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484795 -214.74163 -214.74163 6.3202836 -22.771126 4.3954173 37.336559 -214.74163 0 1484800 -214.7417 -214.7417 -5.0049215 0.82602392 -8.7821111 -7.0586774 -214.7417 0 1484900 -214.74174 -214.74174 -0.028270386 0.30553483 -0.8478206 0.45747461 -214.74174 0 1485000 -214.74174 -214.74174 -0.022333156 0.42349129 -0.17497167 -0.31551908 -214.74174 0 1485100 -214.74174 -214.74174 -0.03902419 -0.012675122 -0.18071322 0.07631577 -214.74174 0 1485200 -214.74174 -214.74174 -0.017634185 -0.071397009 0.057264251 -0.038769798 -214.74174 0 1485300 -214.74174 -214.74174 -0.0099663016 -0.013404353 -0.013873729 -0.0026208228 -214.74174 0 1485400 -214.74174 -214.74174 0.00047228456 0.0006924127 9.7459527e-05 0.00062698147 -214.74174 0 1485450 -214.74174 -214.74174 -0.00010856279 -0.0016573207 0.0016002076 -0.0002685753 -214.74174 0 Loop time of 28.495 on 1 procs for 655 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 = -214.741628912 -214.741738473 -214.741738473 Force two-norm initial, final = 0.139177 7.36444e-06 Force max component initial, final = 0.116351 5.16528e-06 Final line search alpha, max atom move = 1 5.16528e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.468 | 26.468 | 26.468 | 0.0 | 92.89 Neigh | 0.38296 | 0.38296 | 0.38296 | 0.0 | 1.34 Comm | 0.45741 | 0.45741 | 0.45741 | 0.0 | 1.61 Output | 0.02076 | 0.02076 | 0.02076 | 0.0 | 0.07 Modify | 0.0019107 | 0.0019107 | 0.0019107 | 0.0 | 0.01 Other | | 1.164 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75054 ave 75054 max 75054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75054 Ave neighs/atom = 647.017 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 : 1485450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485450 -214.73851 -214.73851 1.2790273 -5.1169134 0.76084562 8.1931496 -214.73851 0 1485500 -214.73852 -214.73852 -0.37510709 0.51392491 -1.3041428 -0.33510336 -214.73852 0 1485600 -214.73852 -214.73852 -0.02534683 -0.076409351 -0.0004951458 0.00086400621 -214.73852 0 1485700 -214.73852 -214.73852 -0.047811859 -0.10390651 0.030531137 -0.070060208 -214.73852 0 1485800 -214.73852 -214.73852 -0.0036260856 -0.0071299783 -0.0023896792 -0.0013585991 -214.73852 0 1485900 -214.73852 -214.73852 -0.00015331478 -0.00043715997 0.00034940899 -0.00037219335 -214.73852 0 1486000 -214.73852 -214.73852 -2.6365142e-06 -7.4918495e-06 4.5438668e-06 -4.9615598e-06 -214.73852 0 1486100 -214.73852 -214.73852 4.6954557e-08 7.2337053e-07 -5.8846683e-07 5.9599618e-09 -214.73852 0 1486200 -214.73852 -214.73852 2.9209332e-08 5.5393892e-09 4.3472842e-08 3.8615766e-08 -214.73852 0 1486219 -214.73852 -214.73852 -6.4630089e-09 -7.5010427e-09 -1.2549396e-08 6.6141192e-10 -214.73852 0 Loop time of 32.3987 on 1 procs for 769 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 = -214.738507352 -214.738517402 -214.738517402 Force two-norm initial, final = 0.0311084 4.68882e-11 Force max component initial, final = 0.0255333 3.91093e-11 Final line search alpha, max atom move = 1 3.91093e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.455 | 30.455 | 30.455 | 0.0 | 94.00 Neigh | 0.048845 | 0.048845 | 0.048845 | 0.0 | 0.15 Comm | 0.47988 | 0.47988 | 0.47988 | 0.0 | 1.48 Output | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.00 Modify | 0.0024729 | 0.0024729 | 0.0024729 | 0.0 | 0.01 Other | | 1.412 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75062 ave 75062 max 75062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75062 Ave neighs/atom = 647.086 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 : 1486219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486219 -214.74696 -214.74696 -3.5592612 12.744274 -2.4909606 -20.931097 -214.74696 0 1486300 -214.747 -214.747 0.46315751 0.59015394 0.57937839 0.2199402 -214.747 0 1486400 -214.747 -214.747 0.014855791 0.037694379 -0.098803799 0.10567679 -214.747 0 1486500 -214.747 -214.747 -0.00015039162 -0.0042364691 0.0016688953 0.002116399 -214.747 0 1486600 -214.747 -214.747 -6.9434535e-08 -1.608268e-07 7.4332612e-06 -7.480738e-06 -214.747 0 1486655 -214.747 -214.747 4.617353e-10 -6.9612154e-09 5.4973567e-09 2.8490646e-09 -214.747 0 Loop time of 17.764 on 1 procs for 436 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -214.746962718 -214.747001484 -214.747001484 Force two-norm initial, final = 0.0781497 1.38936e-10 Force max component initial, final = 0.0652307 2.80233e-11 Final line search alpha, max atom move = 0.5 1.40116e-11 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.502 | 16.502 | 16.502 | 0.0 | 92.89 Neigh | 0.16673 | 0.16673 | 0.16673 | 0.0 | 0.94 Comm | 0.32772 | 0.32772 | 0.32772 | 0.0 | 1.84 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0011754 | 0.0011754 | 0.0011754 | 0.0 | 0.01 Other | | 0.7665 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75034 ave 75034 max 75034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75034 Ave neighs/atom = 646.845 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 : 1486655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486655 -214.76674 -214.76674 -8.5329687 29.658024 -5.5812353 -49.675695 -214.76674 0 1486700 -214.76692 -214.76692 0.73357241 1.0834212 0.95094745 0.16634855 -214.76692 0 1486800 -214.76693 -214.76693 0.6952473 1.0466996 0.74714855 0.29189374 -214.76693 0 1486900 -214.76693 -214.76693 -0.36163212 0.098900083 -0.18730033 -0.99649611 -214.76693 0 1487000 -214.76693 -214.76693 -0.064216679 -0.19348507 -0.14119529 0.14203032 -214.76693 0 1487100 -214.76694 -214.76694 0.002248047 0.0071331297 0.0011384565 -0.0015274452 -214.76694 0 1487200 -214.76694 -214.76694 -0.0011504064 0.00067499739 -0.0049942142 0.00086799777 -214.76694 0 1487300 -214.76694 -214.76694 -0.00030657878 -0.0013374425 0.0020689046 -0.0016511984 -214.76694 0 1487311 -214.76694 -214.76694 -6.2010994e-05 -0.0001574956 -0.00018362281 0.00015508543 -214.76694 0 Loop time of 26.9804 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.766742601 -214.766935196 -214.766935196 Force two-norm initial, final = 0.18399 1.09015e-06 Force max component initial, final = 0.154807 5.72221e-07 Final line search alpha, max atom move = 1 5.72221e-07 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.85 | 24.85 | 24.85 | 0.0 | 92.10 Neigh | 0.4681 | 0.4681 | 0.4681 | 0.0 | 1.73 Comm | 0.41748 | 0.41748 | 0.41748 | 0.0 | 1.55 Output | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.00 Modify | 0.0019009 | 0.0019009 | 0.0019009 | 0.0 | 0.01 Other | | 1.242 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 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 : 1487311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487311 -214.79716 -214.79716 -13.061596 45.299131 -8.8246584 -75.65926 -214.79716 0 1487400 -214.79759 -214.79759 -0.90752112 -0.82926076 -0.55488731 -1.3384153 -214.79759 0 1487500 -214.7976 -214.7976 0.31554076 0.80897195 0.97628628 -0.83863595 -214.7976 0 1487600 -214.7976 -214.7976 -0.0018145055 -0.0396713 0.023826397 0.010401386 -214.7976 0 1487700 -214.7976 -214.7976 0.0014679173 0.0021656547 0.0016281509 0.0006099464 -214.7976 0 1487800 -214.7976 -214.7976 1.7797749e-06 5.6396169e-06 4.8152932e-06 -5.1155855e-06 -214.7976 0 1487900 -214.7976 -214.7976 1.5012837e-07 1.1053586e-07 2.1606991e-07 1.2377934e-07 -214.7976 0 1488000 -214.7976 -214.7976 -4.7762271e-10 -4.8623109e-10 -1.998143e-09 1.051506e-09 -214.7976 0 1488008 -214.7976 -214.7976 -1.3546751e-11 4.6301806e-09 5.5801268e-09 -1.0250948e-08 -214.7976 0 Loop time of 28.809 on 1 procs for 697 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.797156908 -214.79760323 -214.79760323 Force two-norm initial, final = 0.280473 3.9384e-11 Force max component initial, final = 0.235766 3.19462e-11 Final line search alpha, max atom move = 1 3.19462e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.715 | 26.715 | 26.715 | 0.0 | 92.73 Neigh | 0.57229 | 0.57229 | 0.57229 | 0.0 | 1.99 Comm | 0.45628 | 0.45628 | 0.45628 | 0.0 | 1.58 Output | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.00 Modify | 0.0019383 | 0.0019383 | 0.0019383 | 0.0 | 0.01 Other | | 1.063 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488008 -214.83706 -214.83706 -17.0764 58.189806 -11.40554 -98.013466 -214.83706 0 1488100 -214.83779 -214.83779 -5.415854 -7.7967303 0.61101987 -9.0618517 -214.83779 0 1488200 -214.83782 -214.83782 0.32776716 0.096116358 0.4131032 0.47408191 -214.83782 0 1488300 -214.83782 -214.83782 -0.044246774 -0.068209426 -0.02527516 -0.039255737 -214.83782 0 1488400 -214.83782 -214.83782 0.012612005 -0.15957301 0.018770179 0.17863885 -214.83782 0 1488500 -214.83782 -214.83782 -0.02258345 -0.051740202 0.04242056 -0.058430708 -214.83782 0 1488600 -214.83782 -214.83782 0.0014249977 0.0053574675 0.01891048 -0.019992955 -214.83782 0 1488700 -214.83782 -214.83782 0.0081091914 0.0062652348 0.013081119 0.0049812204 -214.83782 0 1488800 -214.83782 -214.83782 -0.00025465829 -0.00028016662 -0.00022528624 -0.000258522 -214.83782 0 1488900 -214.83782 -214.83782 9.4088039e-07 1.8381846e-06 -1.0281261e-06 2.0125827e-06 -214.83782 0 1489000 -214.83782 -214.83782 -6.929397e-07 -9.5749729e-07 -9.7557394e-07 -1.4574786e-07 -214.83782 0 1489100 -214.83782 -214.83782 -2.273219e-08 -4.6282949e-09 -2.1265797e-09 -6.1441697e-08 -214.83782 0 1489200 -214.83782 -214.83782 2.968773e-09 1.750983e-08 -1.1603034e-08 2.9995225e-09 -214.83782 0 1489272 -214.83782 -214.83782 1.1383923e-09 -5.4657401e-11 1.3574796e-09 2.1123547e-09 -214.83782 0 Loop time of 52.0842 on 1 procs for 1264 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.837056975 -214.837821844 -214.837821844 Force two-norm initial, final = 0.362574 9.45396e-12 Force max component initial, final = 0.305394 6.58248e-12 Final line search alpha, max atom move = 1 6.58248e-12 Iterations, force evaluations = 1264 2527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.912 | 47.912 | 47.912 | 0.0 | 91.99 Neigh | 0.92781 | 0.92781 | 0.92781 | 0.0 | 1.78 Comm | 1.0499 | 1.0499 | 1.0499 | 0.0 | 2.02 Output | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.00 Modify | 0.023826 | 0.023826 | 0.023826 | 0.0 | 0.05 Other | | 2.17 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74842 ave 74842 max 74842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74842 Ave neighs/atom = 645.19 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489272 -214.88482 -214.88482 -21.069868 68.374801 -14.386539 -117.19787 -214.88482 0 1489300 -214.88582 -214.88582 -10.885773 -18.858983 -0.58952197 -13.208813 -214.88582 0 1489400 -214.88591 -214.88591 -1.4615881 -1.3603399 0.87210284 -3.8965274 -214.88591 0 1489500 -214.88592 -214.88592 0.047847959 0.055799294 0.046438244 0.041306338 -214.88592 0 1489600 -214.88592 -214.88592 -0.12271443 -0.21872971 -0.17348431 0.024070727 -214.88592 0 1489700 -214.88592 -214.88592 -0.00050969269 -0.0030152772 -0.0018984804 0.0033846795 -214.88592 0 1489800 -214.88592 -214.88592 -0.00010601587 0.00019997364 0.0023590948 -0.002877116 -214.88592 0 1489900 -214.88592 -214.88592 -1.1777767e-05 -2.5348307e-05 -2.0396248e-05 1.0411253e-05 -214.88592 0 1489986 -214.88592 -214.88592 -1.0657789e-06 -3.0648165e-06 -4.5102416e-06 4.3777215e-06 -214.88592 0 Loop time of 31.7537 on 1 procs for 714 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 = -214.884820696 -214.885917213 -214.885917213 Force two-norm initial, final = 0.431766 2.1874e-08 Force max component initial, final = 0.36512 1.40506e-08 Final line search alpha, max atom move = 1 1.40506e-08 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.858 | 28.858 | 28.858 | 0.0 | 90.88 Neigh | 1.0814 | 1.0814 | 1.0814 | 0.0 | 3.41 Comm | 0.50833 | 0.50833 | 0.50833 | 0.0 | 1.60 Output | 0.016645 | 0.016645 | 0.016645 | 0.0 | 0.05 Modify | 0.0023289 | 0.0023289 | 0.0023289 | 0.0 | 0.01 Other | | 1.287 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 Neighbor list builds = 79 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 : 1489986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489986 -214.93819 -214.93819 -23.333454 74.85319 -15.89847 -128.95508 -214.93819 0 1490000 -214.93929 -214.93929 14.047124 25.062439 -20.684846 37.763779 -214.93929 0 1490100 -214.93955 -214.93955 -1.2428535 -0.99288501 -1.7417376 -0.99393779 -214.93955 0 1490200 -214.93955 -214.93955 0.32874879 0.27259569 0.48544566 0.22820503 -214.93955 0 1490300 -214.93955 -214.93955 0.039737838 0.069353668 0.053251848 -0.0033920005 -214.93955 0 1490400 -214.93955 -214.93955 0.006191501 0.0039800679 0.014074852 0.00051958302 -214.93955 0 1490500 -214.93955 -214.93955 0.0008321974 0.0023656841 0.0020101332 -0.0018792251 -214.93955 0 1490543 -214.93955 -214.93955 0.0011852758 0.0018484637 0.0027362899 -0.0010289263 -214.93955 0 Loop time of 24.9883 on 1 procs for 557 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 = -214.938190277 -214.939554072 -214.939554072 Force two-norm initial, final = 0.474562 1.08644e-05 Force max component initial, final = 0.401684 8.52289e-06 Final line search alpha, max atom move = 1 8.52289e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.794 | 22.794 | 22.794 | 0.0 | 91.22 Neigh | 0.91342 | 0.91342 | 0.91342 | 0.0 | 3.66 Comm | 0.47104 | 0.47104 | 0.47104 | 0.0 | 1.89 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.001595 | 0.001595 | 0.001595 | 0.0 | 0.01 Other | | 0.8084 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490543 -214.99426 -214.99426 -24.406321 77.655488 -16.434734 -134.43972 -214.99426 0 1490600 -214.99572 -214.99572 -0.96211072 -3.8279483 -0.46326855 1.4048847 -214.99572 0 1490700 -214.99576 -214.99576 0.069570029 -0.69936743 1.3761435 -0.46806602 -214.99576 0 1490800 -214.99577 -214.99577 0.093193079 -0.19892512 0.46776632 0.010738036 -214.99577 0 1490900 -214.99577 -214.99577 -0.0025850468 -0.015139191 0.018565023 -0.011180972 -214.99577 0 1491000 -214.99577 -214.99577 -0.094178258 -0.12958019 0.0011064651 -0.15406105 -214.99577 0 1491100 -214.99577 -214.99577 -0.0012417992 -0.0017434807 -0.00080195416 -0.0011799627 -214.99577 0 1491162 -214.99577 -214.99577 -1.0593247e-05 -1.2100293e-05 -1.5385023e-05 -4.2944241e-06 -214.99577 0 Loop time of 27.8336 on 1 procs for 619 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 = -214.994260696 -214.995766918 -214.995766918 Force two-norm initial, final = 0.494046 9.19118e-08 Force max component initial, final = 0.418695 4.79126e-08 Final line search alpha, max atom move = 1 4.79126e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.062 | 25.062 | 25.062 | 0.0 | 90.04 Neigh | 1.0343 | 1.0343 | 1.0343 | 0.0 | 3.72 Comm | 0.40644 | 0.40644 | 0.40644 | 0.0 | 1.46 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.00 Modify | 0.0018981 | 0.0018981 | 0.0018981 | 0.0 | 0.01 Other | | 1.328 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 Neighbor list builds = 88 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491162 -215.04946 -215.04946 -23.280564 75.455568 -15.539087 -129.75817 -215.04946 0 1491200 -215.05083 -215.05083 -1.4364565 -0.17860151 4.1086431 -8.2394111 -215.05083 0 1491300 -215.05089 -215.05089 0.99674179 2.7773906 3.1722963 -2.9594616 -215.05089 0 1491400 -215.05091 -215.05091 -1.1745784 0.95889668 -4.6985829 0.21595106 -215.05091 0 1491500 -215.05091 -215.05091 -0.059723992 0.008164209 -0.077420882 -0.1099153 -215.05091 0 1491600 -215.05091 -215.05091 -0.060366013 -0.13235561 -0.18367389 0.13493146 -215.05091 0 1491700 -215.05091 -215.05091 0.00055511009 -0.02038291 0.058439443 -0.036391203 -215.05091 0 1491800 -215.05091 -215.05091 0.00052817743 0.0041982315 0.0012152417 -0.0038289409 -215.05091 0 1491900 -215.05091 -215.05091 0.00049178374 0.00052124928 0.00046273935 0.00049136259 -215.05091 0 1491944 -215.05091 -215.05091 -2.4163583e-05 -0.000106015 -9.6534522e-05 0.00013005877 -215.05091 0 Loop time of 33.1962 on 1 procs for 782 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 = -215.049459087 -215.050914377 -215.050914377 Force two-norm initial, final = 0.477641 6.03644e-07 Force max component initial, final = 0.404043 4.05056e-07 Final line search alpha, max atom move = 1 4.05056e-07 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.655 | 29.655 | 29.655 | 0.0 | 89.33 Neigh | 1.6082 | 1.6082 | 1.6082 | 0.0 | 4.84 Comm | 0.65289 | 0.65289 | 0.65289 | 0.0 | 1.97 Output | 0.020855 | 0.020855 | 0.020855 | 0.0 | 0.06 Modify | 0.0022097 | 0.0022097 | 0.0022097 | 0.0 | 0.01 Other | | 1.257 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74810 ave 74810 max 74810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74810 Ave neighs/atom = 644.914 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491944 -215.0997 -215.0997 -21.002512 67.157993 -13.640471 -116.52506 -215.0997 0 1492000 -215.10084 -215.10084 -0.26388025 -4.3905506 -1.2118245 4.8107343 -215.10084 0 1492100 -215.1009 -215.1009 0.90417852 1.0494588 0.6813538 0.98172295 -215.1009 0 1492200 -215.1009 -215.1009 0.21146005 0.24142198 0.32685879 0.06609939 -215.1009 0 1492300 -215.1009 -215.1009 0.012760549 -0.032936597 0.027335101 0.043883141 -215.1009 0 1492400 -215.1009 -215.1009 0.00022736626 0.00044737623 0.0017608487 -0.0015261261 -215.1009 0 1492500 -215.1009 -215.1009 -0.00014316188 -6.9807163e-05 -0.00015675057 -0.00020292792 -215.1009 0 1492600 -215.1009 -215.1009 -4.056762e-06 -2.2904714e-05 -1.0893871e-05 2.1628299e-05 -215.1009 0 1492700 -215.1009 -215.1009 -4.8516712e-08 -7.5300895e-08 -4.453628e-08 -2.571296e-08 -215.1009 0 1492800 -215.1009 -215.1009 -5.9176788e-09 -1.0146863e-08 -2.258604e-09 -5.3475693e-09 -215.1009 0 1492837 -215.1009 -215.1009 -2.0223665e-09 -5.3178064e-09 -1.1131815e-09 3.6388833e-10 -215.1009 0 Loop time of 36.8463 on 1 procs for 893 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.099695322 -215.10090081 -215.10090081 Force two-norm initial, final = 0.427977 2.77987e-11 Force max component initial, final = 0.362777 1.65485e-11 Final line search alpha, max atom move = 1 1.65485e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.025 | 34.025 | 34.025 | 0.0 | 92.34 Neigh | 0.89115 | 0.89115 | 0.89115 | 0.0 | 2.42 Comm | 0.60999 | 0.60999 | 0.60999 | 0.0 | 1.66 Output | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.00 Modify | 0.0024016 | 0.0024016 | 0.0024016 | 0.0 | 0.01 Other | | 1.317 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492837 -215.14068 -215.14068 -16.394589 54.488537 -10.105939 -93.566365 -215.14068 0 1492900 -215.14145 -215.14145 -0.90607092 -0.12151765 2.1120175 -4.7087126 -215.14145 0 1493000 -215.14148 -215.14148 0.091879889 0.36015202 0.64472221 -0.72923457 -215.14148 0 1493100 -215.14148 -215.14148 0.056301051 -0.62690311 0.5743621 0.22144416 -215.14148 0 1493200 -215.14148 -215.14148 0.0019037794 -0.013756505 0.020870699 -0.0014028556 -215.14148 0 1493300 -215.14148 -215.14148 -0.022307731 -0.014880953 -0.014150298 -0.037891942 -215.14148 0 1493400 -215.14148 -215.14148 0.0013919872 0.00037443026 0.0027426915 0.0010588398 -215.14148 0 1493500 -215.14148 -215.14148 0.00049405907 -7.2038132e-05 0.0012781067 0.00027610865 -215.14148 0 1493588 -215.14148 -215.14148 -1.4823017e-06 -1.2747158e-06 -1.5402118e-06 -1.6319774e-06 -215.14148 0 Loop time of 30.9875 on 1 procs for 751 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.14067623 -215.141477735 -215.141477735 Force two-norm initial, final = 0.344379 1.08635e-07 Force max component initial, final = 0.291257 3.12204e-08 Final line search alpha, max atom move = 0.5 1.56102e-08 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.392 | 28.392 | 28.392 | 0.0 | 91.62 Neigh | 0.84201 | 0.84201 | 0.84201 | 0.0 | 2.72 Comm | 0.5154 | 0.5154 | 0.5154 | 0.0 | 1.66 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.0019794 | 0.0019794 | 0.0019794 | 0.0 | 0.01 Other | | 1.236 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 Neighbor list builds = 64 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493588 -215.16844 -215.16844 -11.222736 35.34463 -5.7685855 -63.244254 -215.16844 0 1493600 -215.16872 -215.16872 1.5298351 2.0011843 1.522746 1.0655749 -215.16872 0 1493700 -215.16881 -215.16881 1.0374177 0.39618073 0.38470604 2.3313663 -215.16881 0 1493800 -215.16882 -215.16882 -0.35381601 -0.63508597 0.18855801 -0.61492006 -215.16882 0 1493900 -215.16882 -215.16882 -0.012246256 -0.013347914 -0.0057650809 -0.017625775 -215.16882 0 1494000 -215.16882 -215.16882 -0.00040113471 -4.1493125e-05 -0.00036294882 -0.00079896217 -215.16882 0 1494100 -215.16882 -215.16882 -4.8153564e-06 2.6201126e-07 5.1586046e-05 -6.6294126e-05 -215.16882 0 1494200 -215.16882 -215.16882 -4.9507958e-09 -8.131045e-12 -1.5319388e-08 4.7513149e-10 -215.16882 0 1494300 -215.16882 -215.16882 -9.7356322e-10 -2.497994e-09 -6.8564321e-10 2.6294758e-10 -215.16882 0 Loop time of 29.2618 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 = energy tolerance Energy initial, next-to-last, final = -215.168441816 -215.168815245 -215.168815245 Force two-norm initial, final = 0.2303 9.27659e-12 Force max component initial, final = 0.196847 7.77309e-12 Final line search alpha, max atom move = 1 7.77309e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.953 | 26.953 | 26.953 | 0.0 | 92.11 Neigh | 0.58461 | 0.58461 | 0.58461 | 0.0 | 2.00 Comm | 0.48459 | 0.48459 | 0.48459 | 0.0 | 1.66 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.022299 | 0.022299 | 0.022299 | 0.0 | 0.08 Other | | 1.217 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 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 : 1494300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494300 -215.18005 -215.18005 -4.7664561 12.874041 -0.48338865 -26.69002 -215.18005 0 1494400 -215.18012 -215.18012 2.6556169 2.1567827 4.2909668 1.5191013 -215.18012 0 1494500 -215.18012 -215.18012 0.11422419 0.10908076 0.13265222 0.10093958 -215.18012 0 1494600 -215.18013 -215.18013 -0.021904918 -0.033183815 -0.0067956775 -0.02573526 -215.18013 0 1494700 -215.18013 -215.18013 0.0013335076 0.0064457588 -0.0077229085 0.0052776724 -215.18013 0 1494800 -215.18013 -215.18013 -0.00056699129 0.007704451 -0.0094826909 7.7266075e-05 -215.18013 0 1494900 -215.18013 -215.18013 4.3780982e-05 0.00064964224 0.00083952413 -0.0013578234 -215.18013 0 1495000 -215.18013 -215.18013 3.7698633e-05 6.0559326e-05 -1.4332345e-05 6.6868919e-05 -215.18013 0 1495018 -215.18013 -215.18013 2.9506427e-06 3.0854262e-06 3.2642387e-06 2.5022633e-06 -215.18013 0 Loop time of 29.3585 on 1 procs for 718 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 = -215.180051682 -215.180125313 -215.180125313 Force two-norm initial, final = 0.0942284 6.7487e-08 Force max component initial, final = 0.0830663 1.38253e-08 Final line search alpha, max atom move = 0.5 6.91266e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.419 | 27.419 | 27.419 | 0.0 | 93.39 Neigh | 0.3408 | 0.3408 | 0.3408 | 0.0 | 1.16 Comm | 0.41002 | 0.41002 | 0.41002 | 0.0 | 1.40 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.00 Modify | 0.022408 | 0.022408 | 0.022408 | 0.0 | 0.08 Other | | 1.166 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 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 : 1495018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495018 -215.17426 -215.17426 2.6564304 -11.549868 5.3019486 14.217211 -215.17426 0 1495100 -215.17428 -215.17428 -0.21767519 -0.52516299 -0.074623901 -0.053238697 -215.17428 0 1495200 -215.17428 -215.17428 -0.15844985 -0.15581779 -0.12922326 -0.19030848 -215.17428 0 1495300 -215.17428 -215.17428 -0.16089877 -0.17793168 -0.12972487 -0.17503975 -215.17428 0 1495400 -215.17428 -215.17428 0.063312726 -0.12841051 0.25309946 0.065249224 -215.17428 0 1495500 -215.17428 -215.17428 -0.011420384 -0.066973795 -0.064483856 0.097196499 -215.17428 0 1495600 -215.17428 -215.17428 0.016645721 0.0062597335 0.030382237 0.013295194 -215.17428 0 1495700 -215.17428 -215.17428 0.01803595 0.062626752 0.032999201 -0.041518103 -215.17428 0 1495800 -215.17428 -215.17428 -1.1709105e-06 -4.4344045e-06 9.0441526e-07 1.7257784e-08 -215.17428 0 1495856 -215.17428 -215.17428 -8.1722864e-05 6.5258473e-05 -2.2019753e-05 -0.00028840731 -215.17428 0 Loop time of 33.9354 on 1 procs for 838 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.174255666 -215.174284434 -215.174284434 Force two-norm initial, final = 0.0605558 9.44742e-07 Force max component initial, final = 0.0442463 8.97549e-07 Final line search alpha, max atom move = 1 8.97549e-07 Iterations, force evaluations = 838 1675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.771 | 31.771 | 31.771 | 0.0 | 93.62 Neigh | 0.14233 | 0.14233 | 0.14233 | 0.0 | 0.42 Comm | 0.6329 | 0.6329 | 0.6329 | 0.0 | 1.86 Output | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.00 Modify | 0.0022571 | 0.0022571 | 0.0022571 | 0.0 | 0.01 Other | | 1.387 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 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 : 1495856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495856 -215.15181 -215.15181 9.4470811 -35.199408 10.521355 53.019296 -215.15181 0 1495900 -215.15206 -215.15206 2.0117734 2.3873405 1.6007623 2.0472174 -215.15206 0 1496000 -215.15207 -215.15207 0.30347598 -0.34519376 1.4698821 -0.21426044 -215.15207 0 1496100 -215.15207 -215.15207 0.47800303 0.14469952 0.021900139 1.2674094 -215.15207 0 1496200 -215.15207 -215.15207 0.44012006 0.94196025 0.54450757 -0.16610763 -215.15207 0 1496300 -215.15207 -215.15207 0.013562394 0.00043517237 -0.008725328 0.048977336 -215.15207 0 1496400 -215.15207 -215.15207 -0.0014067681 0.018368658 0.020813 -0.043401962 -215.15207 0 1496500 -215.15207 -215.15207 0.026667057 0.032179264 0.03953531 0.0082865972 -215.15207 0 1496600 -215.15207 -215.15207 -0.0083495201 -0.028183599 0.0040990408 -0.00096400147 -215.15207 0 1496700 -215.15207 -215.15207 -0.00018814066 4.6819405e-05 0.00057650438 -0.0011877458 -215.15207 0 1496772 -215.15207 -215.15207 0.00045725261 0.00036168957 0.00063498063 0.00037508762 -215.15207 0 Loop time of 39.7972 on 1 procs for 916 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 = -215.151811676 -215.152071033 -215.152071033 Force two-norm initial, final = 0.203994 4.09455e-06 Force max component initial, final = 0.165008 1.97617e-06 Final line search alpha, max atom move = 1 1.97617e-06 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.108 | 37.108 | 37.108 | 0.0 | 93.24 Neigh | 0.45732 | 0.45732 | 0.45732 | 0.0 | 1.15 Comm | 0.54692 | 0.54692 | 0.54692 | 0.0 | 1.37 Output | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.00 Modify | 0.023823 | 0.023823 | 0.023823 | 0.0 | 0.06 Other | | 1.661 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 1496772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496772 -215.11535 -215.11535 15.352008 -55.338831 15.191125 86.203731 -215.11535 0 1496800 -215.11595 -215.11595 3.0687153 -10.776461 9.9006738 10.081933 -215.11595 0 1496900 -215.11601 -215.11601 -0.48552498 -0.37844975 -0.0093074229 -1.0688178 -215.11601 0 1497000 -215.11601 -215.11601 -0.37730279 -0.26870595 -0.25627936 -0.60692307 -215.11601 0 1497100 -215.11601 -215.11601 -0.27841105 -0.44264801 -0.27098937 -0.12159577 -215.11601 0 1497200 -215.11601 -215.11601 0.010274181 0.0012711127 0.00015487673 0.029396552 -215.11601 0 1497300 -215.11601 -215.11601 0.0092956965 0.014885161 0.020055858 -0.0070539292 -215.11601 0 1497400 -215.11601 -215.11601 0.0017996023 0.014087469 -0.0042868744 -0.0044017878 -215.11601 0 1497500 -215.11601 -215.11601 -0.00012419372 -0.00027921792 -0.00022300121 0.00012963797 -215.11601 0 1497564 -215.11601 -215.11601 6.9493222e-06 2.3384995e-05 7.1745729e-06 -9.7116008e-06 -215.11601 0 Loop time of 34.6429 on 1 procs for 792 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 = -215.115353447 -215.116014512 -215.116014512 Force two-norm initial, final = 0.32757 2.78246e-07 Force max component initial, final = 0.268301 7.28091e-08 Final line search alpha, max atom move = 0.5 3.64046e-08 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.055 | 32.055 | 32.055 | 0.0 | 92.53 Neigh | 0.69209 | 0.69209 | 0.69209 | 0.0 | 2.00 Comm | 0.61425 | 0.61425 | 0.61425 | 0.0 | 1.77 Output | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.00 Modify | 0.02264 | 0.02264 | 0.02264 | 0.0 | 0.07 Other | | 1.259 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497564 -215.06871 -215.06871 20.813289 -69.321788 18.884279 112.87738 -215.06871 0 1497600 -215.06971 -215.06971 -0.68930919 0.37870669 -0.48213166 -1.9645026 -215.06971 0 1497700 -215.06979 -215.06979 -2.2671941 -2.5398733 -2.8909846 -1.3707243 -215.06979 0 1497800 -215.06979 -215.06979 0.053809131 -0.4426337 -0.054730347 0.65879144 -215.06979 0 1497900 -215.06979 -215.06979 -0.030418634 -0.038733989 -0.06236846 0.0098465491 -215.06979 0 1498000 -215.06979 -215.06979 -0.037474571 0.0041026612 0.029305511 -0.14583188 -215.06979 0 1498100 -215.06979 -215.06979 0.0075355613 0.0068915266 0.0094541019 0.0062610553 -215.06979 0 1498200 -215.06979 -215.06979 -0.0014483075 -0.00031381934 -0.0001596237 -0.0038714795 -215.06979 0 1498300 -215.06979 -215.06979 1.4282914e-07 2.7796482e-06 6.2369915e-06 -8.5881523e-06 -215.06979 0 1498306 -215.06979 -215.06979 0.00042442526 0.00042761299 0.00043680902 0.00040885378 -215.06979 0 Loop time of 32.8918 on 1 procs for 742 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 = -215.068714497 -215.069794687 -215.069794687 Force two-norm initial, final = 0.423233 2.29265e-06 Force max component initial, final = 0.351355 1.35967e-06 Final line search alpha, max atom move = 1 1.35967e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.938 | 29.938 | 29.938 | 0.0 | 91.02 Neigh | 1.0483 | 1.0483 | 1.0483 | 0.0 | 3.19 Comm | 0.51189 | 0.51189 | 0.51189 | 0.0 | 1.56 Output | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.00 Modify | 0.0021212 | 0.0021212 | 0.0021212 | 0.0 | 0.01 Other | | 1.391 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 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 : 1498306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498306 -215.01628 -215.01628 22.940522 -79.575798 20.467305 127.93006 -215.01628 0 1498400 -215.0176 -215.0176 13.203267 8.6433362 21.425317 9.5411479 -215.0176 0 1498500 -215.01763 -215.01763 -0.26981246 -0.55257311 -0.27554813 0.018683867 -215.01763 0 1498600 -215.01763 -215.01763 -0.12779525 -0.013181404 -0.040341893 -0.32986244 -215.01763 0 1498700 -215.01763 -215.01763 0.31208889 0.097005131 0.50682437 0.33243717 -215.01763 0 1498800 -215.01763 -215.01763 0.048114753 0.037929445 0.07037605 0.036038765 -215.01763 0 1498900 -215.01763 -215.01763 -0.007534253 2.5713635e-05 -0.0089566324 -0.01367184 -215.01763 0 1499000 -215.01763 -215.01763 7.2970663e-05 -0.00024915465 0.00026755319 0.00020051345 -215.01763 0 1499045 -215.01763 -215.01763 -5.0177722e-06 -4.4674123e-05 3.2470172e-05 -2.8493654e-06 -215.01763 0 Loop time of 32.8762 on 1 procs for 739 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 = -215.016275683 -215.017634518 -215.017634518 Force two-norm initial, final = 0.480944 6.35908e-07 Force max component initial, final = 0.398265 1.66407e-07 Final line search alpha, max atom move = 0.5 8.32036e-08 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.067 | 30.067 | 30.067 | 0.0 | 91.46 Neigh | 1.1443 | 1.1443 | 1.1443 | 0.0 | 3.48 Comm | 0.41921 | 0.41921 | 0.41921 | 0.0 | 1.28 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.0021794 | 0.0021794 | 0.0021794 | 0.0 | 0.01 Other | | 1.243 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 Neighbor list builds = 95 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499045 -215.05145 -215.05145 -14.757599 2.9648681 34.271599 -81.509265 -215.05145 0 1499100 -215.05197 -215.05197 0.1737615 3.8442176 -2.4925395 -0.83039364 -215.05197 0 1499200 -215.052 -215.052 -0.064256426 0.086823313 -0.19972061 -0.079871979 -215.052 0 1499300 -215.052 -215.052 0.00085148704 0.00096271808 -0.0010151314 0.0026068745 -215.052 0 1499400 -215.052 -215.052 -0.00042247968 -0.0011331808 0.0005047366 -0.00063899488 -215.052 0 1499428 -215.052 -215.052 -0.0028532819 -0.002194476 -0.0037212519 -0.0026441177 -215.052 0 Loop time of 17.471 on 1 procs for 383 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 = -215.051448529 -215.052004737 -215.052004737 Force two-norm initial, final = 0.280656 1.59604e-05 Force max component initial, final = 0.253789 1.15839e-05 Final line search alpha, max atom move = 1 1.15839e-05 Iterations, force evaluations = 383 765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.391 | 15.391 | 15.391 | 0.0 | 88.09 Neigh | 1.019 | 1.019 | 1.019 | 0.0 | 5.83 Comm | 0.36224 | 0.36224 | 0.36224 | 0.0 | 2.07 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.017649 | 0.017649 | 0.017649 | 0.0 | 0.10 Other | | 0.6808 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74698 ave 74698 max 74698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74698 Ave neighs/atom = 643.948 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499428 -215.00077 -215.00077 22.452487 -83.69189 27.574292 123.47506 -215.00077 0 1499500 -215.002 -215.002 1.9825236 3.3188122 0.49790537 2.1308532 -215.002 0 1499600 -215.00202 -215.00202 0.0063024463 0.028149385 0.10059398 -0.10983603 -215.00202 0 1499700 -215.00202 -215.00202 -0.013195745 -0.013082327 -0.0052137072 -0.021291202 -215.00202 0 1499800 -215.00202 -215.00202 -0.047426073 -0.04526677 -0.045704617 -0.051306832 -215.00202 0 1499856 -215.00202 -215.00202 2.5849867e-05 -0.0022948628 0.0020311155 0.00034129689 -215.00202 0 Loop time of 19.3271 on 1 procs for 428 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 = -215.000765308 -215.002020937 -215.002020937 Force two-norm initial, final = 0.479267 1.18517e-05 Force max component initial, final = 0.384415 7.14807e-06 Final line search alpha, max atom move = 1 7.14807e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.429 | 17.429 | 17.429 | 0.0 | 90.18 Neigh | 0.69308 | 0.69308 | 0.69308 | 0.0 | 3.59 Comm | 0.39493 | 0.39493 | 0.39493 | 0.0 | 2.04 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.037935 | 0.037935 | 0.037935 | 0.0 | 0.20 Other | | 0.7721 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 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 : 1499856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499856 -214.95181 -214.95181 21.82633 -81.711234 25.28441 121.90582 -214.95181 0 1499900 -214.95295 -214.95295 -4.0519616 -12.755175 1.653241 -1.0539506 -214.95295 0 1500000 -214.953 -214.953 0.19659743 -0.37596941 0.61295892 0.35280278 -214.953 0 1500100 -214.953 -214.953 0.79951918 0.24915205 1.3338797 0.81552579 -214.953 0 1500200 -214.95301 -214.95301 0.33687896 1.125624 -0.13375647 0.018769401 -214.95301 0 1500300 -214.95301 -214.95301 -0.047747531 -0.057278975 -0.037982746 -0.047980871 -214.95301 0 1500400 -214.95301 -214.95301 -0.015978197 -0.023099836 -0.052330068 0.027495312 -214.95301 0 1500500 -214.95301 -214.95301 0.02198705 0.016838298 0.036717955 0.012404897 -214.95301 0 1500600 -214.95301 -214.95301 0.0068228383 0.0088041375 0.012411516 -0.0007471386 -214.95301 0 1500700 -214.95301 -214.95301 -0.00025793346 4.9379686e-05 -0.00042351147 -0.00039966859 -214.95301 0 1500800 -214.95301 -214.95301 -6.7216848e-05 -4.643664e-05 -0.00016980768 1.4593776e-05 -214.95301 0 1500900 -214.95301 -214.95301 6.9752565e-07 -6.4671162e-09 1.0515363e-06 1.0475078e-06 -214.95301 0 1501000 -214.95301 -214.95301 1.1543365e-07 6.0582949e-08 1.6468629e-07 1.2103171e-07 -214.95301 0 1501100 -214.95301 -214.95301 1.5861764e-08 2.6643096e-08 1.6831237e-08 4.1109596e-09 -214.95301 0 1501200 -214.95301 -214.95301 -2.3616674e-09 -1.2030253e-09 -8.9102414e-09 3.0282645e-09 -214.95301 0 1501265 -214.95301 -214.95301 -2.7483106e-11 -5.7743924e-11 -9.6127307e-11 7.1421914e-11 -214.95301 0 Loop time of 57.5983 on 1 procs for 1409 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.951810775 -214.953007135 -214.953007135 Force two-norm initial, final = 0.470579 9.74764e-13 Force max component initial, final = 0.379587 2.9932e-13 Final line search alpha, max atom move = 1 2.9932e-13 Iterations, force evaluations = 1409 2818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.062 | 53.062 | 53.062 | 0.0 | 92.12 Neigh | 0.83187 | 0.83187 | 0.83187 | 0.0 | 1.44 Comm | 0.88877 | 0.88877 | 0.88877 | 0.0 | 1.54 Output | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.00 Modify | 0.024236 | 0.024236 | 0.024236 | 0.0 | 0.04 Other | | 2.791 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 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 : 1501265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501265 -214.90721 -214.90721 19.705735 -74.337987 22.182878 111.27232 -214.90721 0 1501300 -214.90813 -214.90813 -11.35512 -5.5996554 -17.928892 -10.536812 -214.90813 0 1501400 -214.90819 -214.90819 -0.13404973 -0.79641704 0.23470806 0.15955979 -214.90819 0 1501500 -214.90819 -214.90819 -0.57269904 -0.82271867 -0.79338131 -0.10199713 -214.90819 0 1501600 -214.90819 -214.90819 1.3955807 2.3638556 1.1129795 0.70990683 -214.90819 0 1501700 -214.9082 -214.9082 0.0034514644 -0.027936184 -0.019091423 0.057382 -214.9082 0 1501800 -214.9082 -214.9082 -0.004368708 -0.017242613 -0.0086293113 0.0127658 -214.9082 0 1501900 -214.9082 -214.9082 -0.00049566899 -0.00036889697 -0.00021995499 -0.00089815501 -214.9082 0 1502000 -214.9082 -214.9082 2.4340106e-06 0.00020701799 -0.00017029216 -2.9423795e-05 -214.9082 0 1502100 -214.9082 -214.9082 -1.1743906e-08 -1.8042978e-08 -1.0812025e-08 -6.3767149e-09 -214.9082 0 1502200 -214.9082 -214.9082 1.8916976e-09 -9.3375282e-09 8.2921215e-09 6.7204995e-09 -214.9082 0 1502300 -214.9082 -214.9082 7.7040544e-09 7.585207e-09 9.0737017e-09 6.4532543e-09 -214.9082 0 1502400 -214.9082 -214.9082 -2.9992359e-10 -9.1105398e-10 -2.8477409e-10 2.9605731e-10 -214.9082 0 1502404 -214.9082 -214.9082 5.8044982e-11 -2.2003519e-10 -1.3497617e-10 5.2914631e-10 -214.9082 0 Loop time of 46.5175 on 1 procs for 1139 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.907207201 -214.908195898 -214.908195898 Force two-norm initial, final = 0.428742 2.7375e-12 Force max component initial, final = 0.346531 1.64767e-12 Final line search alpha, max atom move = 1 1.64767e-12 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.178 | 43.178 | 43.178 | 0.0 | 92.82 Neigh | 0.66751 | 0.66751 | 0.66751 | 0.0 | 1.43 Comm | 0.78791 | 0.78791 | 0.78791 | 0.0 | 1.69 Output | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.00 Modify | 0.0030811 | 0.0030811 | 0.0030811 | 0.0 | 0.01 Other | | 1.88 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74694 ave 74694 max 74694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74694 Ave neighs/atom = 643.914 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 : 1502404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502404 -214.86944 -214.86944 17.201829 -62.419177 18.591456 95.433208 -214.86944 0 1502500 -214.87014 -214.87014 0.11975578 0.12625511 0.17040422 0.062608001 -214.87014 0 1502600 -214.87015 -214.87015 -0.029106162 -0.090135042 0.25456417 -0.25174762 -214.87015 0 1502700 -214.87015 -214.87015 0.0026047991 0.00082281224 0.0030329256 0.0039586594 -214.87015 0 1502771 -214.87015 -214.87015 1.8624189e-05 -0.0013862428 -0.00090933906 0.0023514544 -214.87015 0 Loop time of 15.6349 on 1 procs for 367 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.86943594 -214.870146298 -214.870146298 Force two-norm initial, final = 0.365211 9.03183e-06 Force max component initial, final = 0.297245 7.32324e-06 Final line search alpha, max atom move = 1 7.32324e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.978 | 13.978 | 13.978 | 0.0 | 89.40 Neigh | 0.76407 | 0.76407 | 0.76407 | 0.0 | 4.89 Comm | 0.32354 | 0.32354 | 0.32354 | 0.0 | 2.07 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.01 Other | | 0.5682 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502771 -214.84036 -214.84036 13.125161 -48.465446 14.035833 73.805094 -214.84036 0 1502800 -214.84075 -214.84075 -2.587427 0.73285479 -8.2074702 -0.28766549 -214.84075 0 1502900 -214.84079 -214.84079 -2.0315918 -2.6845221 -2.128702 -1.2815512 -214.84079 0 1503000 -214.84079 -214.84079 0.10586384 0.074505104 0.1171103 0.12597611 -214.84079 0 1503100 -214.84079 -214.84079 0.0066000628 0.0082861014 0.0015207596 0.0099933274 -214.84079 0 1503200 -214.84079 -214.84079 -1.7821647e-05 -6.9553196e-05 -6.3991655e-05 8.007991e-05 -214.84079 0 1503300 -214.84079 -214.84079 -6.7831176e-09 -5.0326737e-09 -2.2460027e-08 7.1433477e-09 -214.84079 0 1503400 -214.84079 -214.84079 1.5174493e-09 2.1702351e-10 2.1823473e-09 2.1529769e-09 -214.84079 0 1503500 -214.84079 -214.84079 4.4042008e-10 2.3464468e-09 1.5202618e-09 -2.5454484e-09 -214.84079 0 1503600 -214.84079 -214.84079 7.7474187e-10 -9.5054054e-10 2.8640967e-09 4.1066944e-10 -214.84079 0 1503700 -214.84079 -214.84079 -6.971547e-12 -8.656817e-10 2.1743945e-09 -1.3296275e-09 -214.84079 0 1503702 -214.84079 -214.84079 4.5658727e-10 2.5984503e-10 -5.823584e-10 1.6922752e-09 -214.84079 0 Loop time of 38.136 on 1 procs for 931 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.840364392 -214.84078688 -214.84078688 Force two-norm initial, final = 0.282608 5.93341e-12 Force max component initial, final = 0.229909 5.27113e-12 Final line search alpha, max atom move = 1 5.27113e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.466 | 35.466 | 35.466 | 0.0 | 93.00 Neigh | 0.58264 | 0.58264 | 0.58264 | 0.0 | 1.53 Comm | 0.55914 | 0.55914 | 0.55914 | 0.0 | 1.47 Output | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.00 Modify | 0.0025504 | 0.0025504 | 0.0025504 | 0.0 | 0.01 Other | | 1.525 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 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 : 1503702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503702 -214.82126 -214.82126 8.3025042 -32.329128 9.0570409 48.1796 -214.82126 0 1503800 -214.82143 -214.82143 -1.1948218 -1.5014572 -1.5140337 -0.56897453 -214.82143 0 1503900 -214.82144 -214.82144 -1.0253937 -0.48878869 -2.0148544 -0.57253806 -214.82144 0 1504000 -214.82144 -214.82144 -0.021626977 -0.65306139 0.18667508 0.40150539 -214.82144 0 1504100 -214.82144 -214.82144 -0.12504203 -0.1339143 -0.113905 -0.12730679 -214.82144 0 1504200 -214.82144 -214.82144 -0.016801707 -0.025828876 -0.0035242826 -0.021051963 -214.82144 0 1504300 -214.82144 -214.82144 -0.00032997868 0.0019177355 -0.0020080063 -0.00089966521 -214.82144 0 1504400 -214.82144 -214.82144 0.00015712455 0.00014363307 0.00011932441 0.00020841615 -214.82144 0 1504500 -214.82144 -214.82144 -5.1995523e-10 -1.5741898e-09 2.0739749e-08 -2.0725425e-08 -214.82144 0 1504600 -214.82144 -214.82144 7.9622958e-08 1.0431074e-07 3.3406818e-08 1.0115132e-07 -214.82144 0 1504700 -214.82144 -214.82144 1.2059169e-09 -1.0235166e-08 7.0340792e-09 6.8188377e-09 -214.82144 0 1504800 -214.82144 -214.82144 8.1149395e-09 6.827579e-09 5.0043693e-10 1.7016803e-08 -214.82144 0 1504900 -214.82144 -214.82144 4.977654e-10 1.9917642e-09 -1.9376167e-09 1.4391488e-09 -214.82144 0 1504911 -214.82144 -214.82144 -1.499898e-09 -3.678595e-09 -6.5717624e-10 -1.6392268e-10 -214.82144 0 Loop time of 49.1502 on 1 procs for 1209 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.821257204 -214.821441393 -214.821441393 Force two-norm initial, final = 0.185677 1.30275e-11 Force max component initial, final = 0.150098 1.14622e-11 Final line search alpha, max atom move = 1 1.14622e-11 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.056 | 46.056 | 46.056 | 0.0 | 93.71 Neigh | 0.35025 | 0.35025 | 0.35025 | 0.0 | 0.71 Comm | 0.82945 | 0.82945 | 0.82945 | 0.0 | 1.69 Output | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.00 Modify | 0.0034313 | 0.0034313 | 0.0034313 | 0.0 | 0.01 Other | | 1.91 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9585 ave 9585 max 9585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 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 : 1504911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504911 -214.81289 -214.81289 3.7758801 -14.254971 4.198698 21.383913 -214.81289 0 1505000 -214.81293 -214.81293 -0.1200338 -0.2955611 -0.27076055 0.20622025 -214.81293 0 1505100 -214.81293 -214.81293 -0.23063311 -0.034970262 -0.0031238048 -0.65380528 -214.81293 0 1505200 -214.81293 -214.81293 -0.0093328045 0.012460111 -0.027394342 -0.013064183 -214.81293 0 1505300 -214.81293 -214.81293 0.0079086183 -0.01141544 0.027209333 0.0079319619 -214.81293 0 1505400 -214.81293 -214.81293 6.5976042e-06 6.2052422e-05 -0.00016575752 0.00012349791 -214.81293 0 1505500 -214.81293 -214.81293 9.4155846e-07 9.7770712e-06 2.4496688e-06 -9.4020646e-06 -214.81293 0 1505541 -214.81293 -214.81293 -1.4348078e-07 -3.527791e-08 -2.2682397e-07 -1.6834047e-07 -214.81293 0 Loop time of 25.527 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.812889 -214.812928577 -214.812928577 Force two-norm initial, final = 0.0824456 1.7926e-09 Force max component initial, final = 0.0666232 7.06691e-10 Final line search alpha, max atom move = 1 7.06691e-10 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.082 | 24.082 | 24.082 | 0.0 | 94.34 Neigh | 0.1462 | 0.1462 | 0.1462 | 0.0 | 0.57 Comm | 0.34501 | 0.34501 | 0.34501 | 0.0 | 1.35 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.022048 | 0.022048 | 0.022048 | 0.0 | 0.09 Other | | 0.9311 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9584 ave 9584 max 9584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 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 : 1505541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505541 -214.81557 -214.81557 -1.3303946 3.9123372 -1.3637945 -6.5397264 -214.81557 0 1505600 -214.81558 -214.81558 0.0032402044 -0.13266882 0.21266335 -0.070273919 -214.81558 0 1505700 -214.81558 -214.81558 0.048016056 0.054550199 0.060560319 0.028937652 -214.81558 0 1505800 -214.81558 -214.81558 0.010942546 0.026520805 -0.015695847 0.022002679 -214.81558 0 1505900 -214.81558 -214.81558 2.8900884e-08 -2.6379614e-05 5.9087732e-05 -3.2621416e-05 -214.81558 0 1506000 -214.81558 -214.81558 5.2669165e-08 -2.2489385e-08 9.4701542e-08 8.5795339e-08 -214.81558 0 1506100 -214.81558 -214.81558 2.6079678e-09 6.0095165e-08 -1.6126706e-07 1.0899579e-07 -214.81558 0 1506165 -214.81558 -214.81558 5.3318601e-09 3.9109164e-09 4.8985943e-09 7.1860696e-09 -214.81558 0 Loop time of 25.2258 on 1 procs for 624 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.8155702 -214.815578154 -214.815578154 Force two-norm initial, final = 0.0250122 3.06355e-11 Force max component initial, final = 0.0203756 2.23895e-11 Final line search alpha, max atom move = 1 2.23895e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.683 | 23.683 | 23.683 | 0.0 | 93.89 Neigh | 0.069238 | 0.069238 | 0.069238 | 0.0 | 0.27 Comm | 0.43345 | 0.43345 | 0.43345 | 0.0 | 1.72 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.0017922 | 0.0017922 | 0.0017922 | 0.0 | 0.01 Other | | 1.038 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 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 : 1506165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506165 -214.82921 -214.82921 -5.9847766 22.190641 -6.0480353 -34.096935 -214.82921 0 1506200 -214.82929 -214.82929 -2.0408063 -1.1913299 -1.7979685 -3.1331206 -214.82929 0 1506300 -214.8293 -214.8293 0.43981007 -0.081142892 0.81385081 0.58672229 -214.8293 0 1506400 -214.8293 -214.8293 -0.21766289 -0.47286784 -0.18532598 0.0052051556 -214.8293 0 1506500 -214.8293 -214.8293 -0.01179157 0.021192593 0.23701667 -0.29358397 -214.8293 0 1506600 -214.8293 -214.8293 -0.0051541274 -0.010017569 -2.3454567e-05 -0.0054213587 -214.8293 0 1506612 -214.8293 -214.8293 -0.0021832162 -0.0028848539 -0.0018048962 -0.0018598983 -214.8293 0 Loop time of 18.3969 on 1 procs for 447 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.829205961 -214.82929989 -214.82929989 Force two-norm initial, final = 0.130096 1.94904e-05 Force max component initial, final = 0.106234 8.98708e-06 Final line search alpha, max atom move = 1 8.98708e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.082 | 17.082 | 17.082 | 0.0 | 92.85 Neigh | 0.27313 | 0.27313 | 0.27313 | 0.0 | 1.48 Comm | 0.2987 | 0.2987 | 0.2987 | 0.0 | 1.62 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0011787 | 0.0011787 | 0.0011787 | 0.0 | 0.01 Other | | 0.7415 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74970 ave 74970 max 74970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74970 Ave neighs/atom = 646.293 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 : 1506612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506612 -214.85326 -214.85326 -10.293694 39.409392 -11.037939 -59.252536 -214.85326 0 1506700 -214.85353 -214.85353 1.0914548 3.3836875 -3.1447869 3.0354637 -214.85353 0 1506800 -214.85354 -214.85354 0.099224844 0.26309097 0.2032579 -0.16867434 -214.85354 0 1506900 -214.85354 -214.85354 0.0044934019 0.18019321 -0.33588993 0.16917692 -214.85354 0 1507000 -214.85354 -214.85354 0.03543149 0.039681806 0.10726703 -0.04065437 -214.85354 0 1507100 -214.85354 -214.85354 -0.00033884217 0.0078375168 -0.018784333 0.0099302898 -214.85354 0 1507200 -214.85354 -214.85354 -0.00019642136 -0.00024683702 -8.0495789e-05 -0.00026193127 -214.85354 0 1507300 -214.85354 -214.85354 1.6130265e-07 1.581153e-06 2.8240938e-07 -1.3796545e-06 -214.85354 0 1507400 -214.85354 -214.85354 -4.3266948e-08 2.0394674e-07 -2.9638081e-07 -3.736678e-08 -214.85354 0 1507500 -214.85354 -214.85354 3.7427827e-10 1.0508349e-09 1.0528559e-09 -9.80856e-10 -214.85354 0 1507593 -214.85354 -214.85354 2.0028121e-09 -8.8978081e-11 5.3913763e-09 7.0603819e-10 -214.85354 0 Loop time of 40.0784 on 1 procs for 981 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.853257092 -214.85353908 -214.85353908 Force two-norm initial, final = 0.227669 1.72586e-11 Force max component initial, final = 0.184601 1.67966e-11 Final line search alpha, max atom move = 1 1.67966e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.152 | 37.152 | 37.152 | 0.0 | 92.70 Neigh | 0.58641 | 0.58641 | 0.58641 | 0.0 | 1.46 Comm | 0.75209 | 0.75209 | 0.75209 | 0.0 | 1.88 Output | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.00 Modify | 0.0027013 | 0.0027013 | 0.0027013 | 0.0 | 0.01 Other | | 1.585 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74630 ave 74630 max 74630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74630 Ave neighs/atom = 643.362 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 : 1507593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507593 -214.88669 -214.88669 -14.670444 54.0195 -15.700214 -82.330618 -214.88669 0 1507600 -214.88705 -214.88705 1.8974904 0.99699194 4.9807231 -0.28524375 -214.88705 0 1507700 -214.88723 -214.88723 -1.086908 -2.9802607 1.5088208 -1.7892842 -214.88723 0 1507800 -214.88723 -214.88723 -0.12200601 0.12788885 -0.0088303144 -0.48507658 -214.88723 0 1507900 -214.88724 -214.88724 0.071241958 0.26177361 0.027086 -0.075133733 -214.88724 0 1508000 -214.88724 -214.88724 -0.17359704 -0.085163908 -0.49156535 0.055938144 -214.88724 0 1508100 -214.88724 -214.88724 0.11570533 0.14286615 0.099016589 0.10523326 -214.88724 0 1508200 -214.88724 -214.88724 0.0071402252 0.012311835 -0.0042184003 0.013327241 -214.88724 0 1508300 -214.88724 -214.88724 -1.1229065e-06 3.6171637e-05 -3.5510865e-05 -4.0294916e-06 -214.88724 0 1508400 -214.88724 -214.88724 5.8896685e-07 -1.6817294e-07 1.8095279e-06 1.2554562e-07 -214.88724 0 1508500 -214.88724 -214.88724 -1.2831313e-08 2.5519455e-08 -2.2409906e-09 -6.1772403e-08 -214.88724 0 1508600 -214.88724 -214.88724 -4.3291006e-09 -3.6200472e-09 -8.6002063e-09 -7.6704819e-10 -214.88724 0 1508628 -214.88724 -214.88724 -6.2869676e-10 -4.9615655e-10 -9.5292245e-10 -4.3701127e-10 -214.88724 0 Loop time of 42.6647 on 1 procs for 1035 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.886692814 -214.887236063 -214.887236063 Force two-norm initial, final = 0.315183 4.16452e-12 Force max component initial, final = 0.25648 2.96853e-12 Final line search alpha, max atom move = 1 2.96853e-12 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.094 | 39.094 | 39.094 | 0.0 | 91.63 Neigh | 0.82495 | 0.82495 | 0.82495 | 0.0 | 1.93 Comm | 0.8198 | 0.8198 | 0.8198 | 0.0 | 1.92 Output | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.00 Modify | 0.0030961 | 0.0030961 | 0.0030961 | 0.0 | 0.01 Other | | 1.922 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74694 ave 74694 max 74694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74694 Ave neighs/atom = 643.914 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508628 -214.92797 -214.92797 -18.256702 65.949226 -20.311911 -100.40742 -214.92797 0 1508700 -214.92878 -214.92878 0.12923223 1.1719398 0.57724381 -1.3614869 -214.92878 0 1508800 -214.9288 -214.9288 0.12984469 0.020041547 0.24387258 0.12561995 -214.9288 0 1508900 -214.9288 -214.9288 0.19580185 0.42271114 0.025674832 0.13901958 -214.9288 0 1509000 -214.9288 -214.9288 0.01926926 0.0082533217 0.02312024 0.026434216 -214.9288 0 1509100 -214.9288 -214.9288 0.0016333424 -0.0023811441 0.0033834724 0.0038976988 -214.9288 0 1509200 -214.9288 -214.9288 -2.4725955e-06 -7.3158012e-06 -6.7294664e-07 5.7096119e-07 -214.9288 0 1509300 -214.9288 -214.9288 6.0568237e-07 2.5649401e-06 1.5500271e-06 -2.2979201e-06 -214.9288 0 1509329 -214.9288 -214.9288 8.0750577e-08 1.5758108e-07 -5.0886141e-08 1.3555679e-07 -214.9288 0 Loop time of 28.9743 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.927974812 -214.928798973 -214.928798973 Force two-norm initial, final = 0.385086 1.09408e-09 Force max component initial, final = 0.312759 4.90665e-10 Final line search alpha, max atom move = 1 4.90665e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.698 | 26.698 | 26.698 | 0.0 | 92.14 Neigh | 0.64767 | 0.64767 | 0.64767 | 0.0 | 2.24 Comm | 0.55835 | 0.55835 | 0.55835 | 0.0 | 1.93 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.0019481 | 0.0019481 | 0.0019481 | 0.0 | 0.01 Other | | 1.068 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74678 ave 74678 max 74678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74678 Ave neighs/atom = 643.776 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509329 -214.97492 -214.97492 -20.722935 74.776969 -23.323002 -113.62277 -214.97492 0 1509400 -214.97597 -214.97597 -0.36304578 -0.40317454 -0.37903716 -0.30692562 -214.97597 0 1509500 -214.97599 -214.97599 -0.047076466 0.14932988 -0.2652274 -0.025331872 -214.97599 0 1509600 -214.97599 -214.97599 -0.52154242 -1.3372072 -0.42471895 0.1972989 -214.97599 0 1509700 -214.97599 -214.97599 0.10223256 0.16490391 0.086959189 0.05483458 -214.97599 0 1509800 -214.97599 -214.97599 -0.013774023 -0.12552463 0.17851435 -0.094311789 -214.97599 0 1509900 -214.97599 -214.97599 0.071326402 0.032105085 0.17096677 0.010907351 -214.97599 0 1510000 -214.97599 -214.97599 -0.023814126 -0.021256006 -0.03102227 -0.019164101 -214.97599 0 1510100 -214.97599 -214.97599 -0.00041960439 -0.0068695818 0.0052380648 0.00037270375 -214.97599 0 1510200 -214.97599 -214.97599 4.829752e-07 -8.3943756e-07 -9.8023568e-06 1.209072e-05 -214.97599 0 1510300 -214.97599 -214.97599 -1.1394079e-08 -1.5329298e-08 -5.6598658e-09 -1.3193073e-08 -214.97599 0 1510400 -214.97599 -214.97599 8.5127096e-09 1.1077583e-08 7.3543384e-09 7.1062074e-09 -214.97599 0 1510408 -214.97599 -214.97599 -2.0446074e-09 2.5996024e-09 2.409274e-09 -1.1142699e-08 -214.97599 0 Loop time of 44.4167 on 1 procs for 1079 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.974924937 -214.97599491 -214.97599491 Force two-norm initial, final = 0.436115 3.69976e-11 Force max component initial, final = 0.353876 3.47089e-11 Final line search alpha, max atom move = 1 3.47089e-11 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.27 | 41.27 | 41.27 | 0.0 | 92.92 Neigh | 0.73018 | 0.73018 | 0.73018 | 0.0 | 1.64 Comm | 0.62282 | 0.62282 | 0.62282 | 0.0 | 1.40 Output | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.00 Modify | 0.023373 | 0.023373 | 0.023373 | 0.0 | 0.05 Other | | 1.769 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510408 -215.02475 -215.02475 -21.06032 79.876419 -24.99518 -118.0622 -215.02475 0 1510500 -215.02594 -215.02594 0.90344595 -1.368813 -0.29882864 4.3779795 -215.02594 0 1510600 -215.02595 -215.02595 0.29955655 -0.052468098 1.3297997 -0.37866192 -215.02595 0 1510700 -215.02595 -215.02595 0.056456958 0.10275735 -0.31184727 0.3784608 -215.02595 0 1510800 -215.02595 -215.02595 -0.0068585882 -0.035031718 -0.019822667 0.034278621 -215.02595 0 1510900 -215.02595 -215.02595 0.0014612872 0.00078407733 0.0021983949 0.0014013894 -215.02595 0 1510927 -215.02595 -215.02595 -0.0019667607 -0.0010779162 -0.0032493207 -0.0015730453 -215.02595 0 Loop time of 21.8969 on 1 procs for 519 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.024749916 -215.025948965 -215.025948965 Force two-norm initial, final = 0.457317 1.30159e-05 Force max component initial, final = 0.367647 1.01184e-05 Final line search alpha, max atom move = 1 1.01184e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.585 | 19.585 | 19.585 | 0.0 | 89.44 Neigh | 0.7537 | 0.7537 | 0.7537 | 0.0 | 3.44 Comm | 0.40174 | 0.40174 | 0.40174 | 0.0 | 1.83 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0014431 | 0.0014431 | 0.0014431 | 0.0 | 0.01 Other | | 1.155 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510927 -215.07393 -215.07393 -21.34514 79.271088 -26.81028 -116.49623 -215.07393 0 1511000 -215.07507 -215.07507 -0.076392987 -2.8586778 1.8884135 0.74108534 -215.07507 0 1511100 -215.0751 -215.0751 0.75828884 0.16786591 0.60647922 1.5005214 -215.0751 0 1511200 -215.07511 -215.07511 -0.62841489 -0.92338684 -0.63438655 -0.32747127 -215.07511 0 1511300 -215.07511 -215.07511 0.11099073 0.1020268 0.12170545 0.10923993 -215.07511 0 1511400 -215.07511 -215.07511 0.003325418 0.0018571663 0.0048740822 0.0032450054 -215.07511 0 1511500 -215.07511 -215.07511 5.0624229e-07 4.4287601e-06 2.2418996e-06 -5.1519328e-06 -215.07511 0 1511600 -215.07511 -215.07511 -3.4674467e-07 -7.0256394e-08 -5.7946868e-07 -3.9050895e-07 -215.07511 0 1511700 -215.07511 -215.07511 6.7973908e-09 6.279805e-09 3.8356859e-09 1.0276682e-08 -215.07511 0 1511721 -215.07511 -215.07511 -7.2670046e-12 6.8316335e-10 -1.956591e-10 -5.0930527e-10 -215.07511 0 Loop time of 33.4013 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.073929966 -215.075108496 -215.075108496 Force two-norm initial, final = 0.453094 3.87222e-12 Force max component initial, final = 0.362715 2.12601e-12 Final line search alpha, max atom move = 1 2.12601e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.485 | 30.485 | 30.485 | 0.0 | 91.27 Neigh | 1.0678 | 1.0678 | 1.0678 | 0.0 | 3.20 Comm | 0.59943 | 0.59943 | 0.59943 | 0.0 | 1.79 Output | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.00 Modify | 0.022692 | 0.022692 | 0.022692 | 0.0 | 0.07 Other | | 1.226 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74822 ave 74822 max 74822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74822 Ave neighs/atom = 645.017 Neighbor list builds = 96 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511721 -215.11845 -215.11845 -18.732209 73.812138 -26.339318 -103.66945 -215.11845 0 1511800 -215.11936 -215.11936 -2.6440772 -1.9422819 -0.10112582 -5.8888239 -215.11936 0 1511900 -215.1194 -215.1194 1.73628 -0.32949081 1.6745004 3.8638304 -215.1194 0 1512000 -215.11942 -215.11942 1.8057665 1.0292083 2.1738849 2.2142062 -215.11942 0 1512100 -215.11942 -215.11942 -0.053310536 -0.042132445 -0.093299694 -0.024499468 -215.11942 0 1512200 -215.11942 -215.11942 -0.0009077811 -0.0041751597 0.0090277078 -0.0075758914 -215.11942 0 1512300 -215.11942 -215.11942 -0.00054457046 -0.00014643434 -0.00061829752 -0.00086897953 -215.11942 0 1512400 -215.11942 -215.11942 -0.0003204271 -9.2603229e-05 -0.00045844426 -0.0004102338 -215.11942 0 1512483 -215.11942 -215.11942 1.8869841e-08 -5.1362379e-08 1.1077443e-07 -2.8025322e-09 -215.11942 0 Loop time of 33.9435 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.118449002 -215.119419324 -215.119419324 Force two-norm initial, final = 0.41041 7.16443e-09 Force max component initial, final = 0.32273 1.59905e-09 Final line search alpha, max atom move = 1 1.59905e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.218 | 29.218 | 29.218 | 0.0 | 86.08 Neigh | 2.82 | 2.82 | 2.82 | 0.0 | 8.31 Comm | 0.65182 | 0.65182 | 0.65182 | 0.0 | 1.92 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.0020559 | 0.0020559 | 0.0020559 | 0.0 | 0.01 Other | | 1.252 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 236 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512483 -215.15402 -215.15402 -14.770179 62.388945 -24.496179 -82.203303 -215.15402 0 1512500 -215.15453 -215.15453 -0.34331649 -1.3959142 -1.8594759 2.2254407 -215.15453 0 1512600 -215.15463 -215.15463 0.41190038 0.64866921 0.83720205 -0.25017012 -215.15463 0 1512700 -215.15464 -215.15464 0.55095653 0.9434527 -0.038378022 0.74779493 -215.15464 0 1512800 -215.15464 -215.15464 0.3782519 -0.21723029 0.47349259 0.8784934 -215.15464 0 1512900 -215.15464 -215.15464 0.17672825 0.052731882 0.3780324 0.099420461 -215.15464 0 1513000 -215.15464 -215.15464 -0.035198701 -0.015112121 -0.030932672 -0.059551308 -215.15464 0 1513100 -215.15464 -215.15464 0.018511216 0.067536405 -0.035329772 0.023327014 -215.15464 0 1513200 -215.15464 -215.15464 -0.02015544 -0.025166674 -0.023231699 -0.012067947 -215.15464 0 1513300 -215.15464 -215.15464 -5.3644777e-05 -0.00061207123 0.0010029853 -0.00055184837 -215.15464 0 1513400 -215.15464 -215.15464 -3.680098e-05 -2.5546589e-05 -5.4021213e-05 -3.0835139e-05 -215.15464 0 1513500 -215.15464 -215.15464 1.7791988e-07 1.6511892e-07 1.5839452e-07 2.1024621e-07 -215.15464 0 1513600 -215.15464 -215.15464 -6.5736842e-09 -1.3237912e-08 -4.2675107e-09 -2.2156304e-09 -215.15464 0 1513700 -215.15464 -215.15464 4.8219712e-10 -5.836913e-09 5.5180869e-09 1.7654175e-09 -215.15464 0 1513766 -215.15464 -215.15464 -4.5244793e-10 3.258097e-10 -1.4028794e-09 -2.802741e-10 -215.15464 0 Loop time of 53.0694 on 1 procs for 1283 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.154016716 -215.154644602 -215.154644602 Force two-norm initial, final = 0.334723 6.28834e-12 Force max component initial, final = 0.255871 4.36691e-12 Final line search alpha, max atom move = 1 4.36691e-12 Iterations, force evaluations = 1283 2566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.925 | 48.925 | 48.925 | 0.0 | 92.19 Neigh | 1.0353 | 1.0353 | 1.0353 | 0.0 | 1.95 Comm | 0.98705 | 0.98705 | 0.98705 | 0.0 | 1.86 Output | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.00 Modify | 0.0036306 | 0.0036306 | 0.0036306 | 0.0 | 0.01 Other | | 2.118 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513766 -215.17664 -215.17664 -9.1755622 45.581677 -21.141902 -51.966462 -215.17664 0 1513800 -215.17688 -215.17688 1.7658296 5.6545722 2.9097384 -3.2668218 -215.17688 0 1513900 -215.1769 -215.1769 -0.12521318 0.27263144 -0.4294067 -0.21886429 -215.1769 0 1514000 -215.1769 -215.1769 -0.19027569 -0.57722265 0.099906329 -0.09351074 -215.1769 0 1514100 -215.1769 -215.1769 0.0038312623 -0.0014187836 0.0030144646 0.0098981059 -215.1769 0 1514200 -215.1769 -215.1769 0.0020546649 0.0032290651 0.00079566932 0.0021392602 -215.1769 0 1514300 -215.1769 -215.1769 -9.0897933e-07 -5.0841649e-06 5.646779e-06 -3.2895521e-06 -215.1769 0 1514340 -215.1769 -215.1769 6.2179031e-09 3.2527204e-06 -2.8023893e-06 -4.3167739e-07 -215.1769 0 Loop time of 23.7515 on 1 procs for 574 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.176636031 -215.176902122 -215.176902122 Force two-norm initial, final = 0.227765 1.36556e-08 Force max component initial, final = 0.161738 1.01209e-08 Final line search alpha, max atom move = 1 1.01209e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.222 | 22.222 | 22.222 | 0.0 | 93.56 Neigh | 0.39508 | 0.39508 | 0.39508 | 0.0 | 1.66 Comm | 0.37876 | 0.37876 | 0.37876 | 0.0 | 1.59 Output | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.00 Modify | 0.0015264 | 0.0015264 | 0.0015264 | 0.0 | 0.01 Other | | 0.7539 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 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 : 1514340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514340 -215.18328 -215.18328 -1.9827645 24.514389 -16.321882 -14.1408 -215.18328 0 1514400 -215.18331 -215.18331 0.11646585 0.47006739 0.18886312 -0.30953297 -215.18331 0 1514500 -215.18331 -215.18331 0.045287581 0.073518672 0.082511576 -0.020167507 -215.18331 0 1514600 -215.18331 -215.18331 0.09006864 0.24315652 -0.083617465 0.11066687 -215.18331 0 1514700 -215.18331 -215.18331 0.00033161864 0.0017671645 0.00082417364 -0.0015964822 -215.18331 0 1514800 -215.18331 -215.18331 -0.0027896587 -0.0031920738 -0.0025487292 -0.002628173 -215.18331 0 1514900 -215.18331 -215.18331 7.2309907e-05 0.00011286788 5.0242488e-05 5.3819354e-05 -215.18331 0 1514937 -215.18331 -215.18331 -8.6379759e-06 -9.9639709e-06 2.2471876e-05 -3.8421833e-05 -215.18331 0 Loop time of 24.3933 on 1 procs for 597 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.183275267 -215.183312596 -215.183312596 Force two-norm initial, final = 0.102456 1.46072e-07 Force max component initial, final = 0.076293 1.19579e-07 Final line search alpha, max atom move = 1 1.19579e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.788 | 22.788 | 22.788 | 0.0 | 93.42 Neigh | 0.20395 | 0.20395 | 0.20395 | 0.0 | 0.84 Comm | 0.36236 | 0.36236 | 0.36236 | 0.0 | 1.49 Output | 0.020722 | 0.020722 | 0.020722 | 0.0 | 0.08 Modify | 0.022019 | 0.022019 | 0.022019 | 0.0 | 0.09 Other | | 0.9965 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 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 : 1514937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514937 -215.17253 -215.17253 4.4620231 -0.41692493 -10.964728 24.767722 -215.17253 0 1515000 -215.17259 -215.17259 -0.18359056 0.15788282 -0.49875624 -0.20989826 -215.17259 0 1515100 -215.17259 -215.17259 1.0525219 1.3165906 0.26759412 1.573381 -215.17259 0 1515200 -215.1726 -215.1726 0.16004561 -0.24520118 0.46600404 0.25933398 -215.1726 0 1515300 -215.1726 -215.1726 -0.041112994 -0.03274641 -0.04797939 -0.042613181 -215.1726 0 1515400 -215.1726 -215.1726 -0.035747795 -0.035002875 -0.056265714 -0.015974794 -215.1726 0 1515500 -215.1726 -215.1726 0.0016241927 -0.0066731496 0.014750513 -0.0032047856 -215.1726 0 1515565 -215.1726 -215.1726 0.00021167927 0.00027618183 0.00018469685 0.00017415914 -215.1726 0 Loop time of 25.679 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.172530241 -215.172595764 -215.172595764 Force two-norm initial, final = 0.0863247 1.82922e-06 Force max component initial, final = 0.0770804 8.59544e-07 Final line search alpha, max atom move = 1 8.59544e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.914 | 23.914 | 23.914 | 0.0 | 93.13 Neigh | 0.21155 | 0.21155 | 0.21155 | 0.0 | 0.82 Comm | 0.65551 | 0.65551 | 0.65551 | 0.0 | 2.55 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.0017033 | 0.0017033 | 0.0017033 | 0.0 | 0.01 Other | | 0.8956 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515565 -215.145 -215.145 11.854036 -24.084008 -5.1269627 64.773079 -215.145 0 1515600 -215.14534 -215.14534 1.6106298 0.23556217 -1.4154861 6.0118133 -215.14534 0 1515700 -215.14537 -215.14537 0.16430566 -0.40965342 -0.2013249 1.1038953 -215.14537 0 1515800 -215.14538 -215.14538 -0.029544086 -0.011752456 -0.4085693 0.3316895 -215.14538 0 1515900 -215.14538 -215.14538 -0.0184272 -0.0011123269 -0.01404266 -0.040126613 -215.14538 0 1516000 -215.14538 -215.14538 -0.00010284218 3.9827659e-06 -0.00059271563 0.00028020632 -215.14538 0 1516100 -215.14538 -215.14538 8.3534496e-06 -5.5602749e-05 -0.00017646507 0.00025712816 -215.14538 0 1516200 -215.14538 -215.14538 -2.1182882e-06 -0.00011953448 -8.6547936e-08 0.00011326617 -215.14538 0 1516300 -215.14538 -215.14538 -1.3968407e-07 -1.7933578e-06 4.0626543e-06 -2.6883487e-06 -215.14538 0 1516400 -215.14538 -215.14538 -1.4922272e-09 2.464592e-11 -4.6825154e-09 1.8118785e-10 -215.14538 0 1516440 -215.14538 -215.14538 1.0610861e-09 5.0016111e-10 2.8999872e-10 2.3930984e-09 -215.14538 0 Loop time of 36.165 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.145003751 -215.145375349 -215.145375349 Force two-norm initial, final = 0.220127 1.85561e-11 Force max component initial, final = 0.201588 7.44704e-12 Final line search alpha, max atom move = 1 7.44704e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.246 | 33.246 | 33.246 | 0.0 | 91.93 Neigh | 0.61215 | 0.61215 | 0.61215 | 0.0 | 1.69 Comm | 0.71692 | 0.71692 | 0.71692 | 0.0 | 1.98 Output | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.00 Modify | 0.0023613 | 0.0023613 | 0.0023613 | 0.0 | 0.01 Other | | 1.587 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516440 -215.10319 -215.10319 18.159169 -46.035649 0.38176249 100.13139 -215.10319 0 1516500 -215.104 -215.104 6.9175295 6.1594829 4.5409473 10.052158 -215.104 0 1516600 -215.10404 -215.10404 -0.70903319 -1.2802502 -0.75327829 -0.093571041 -215.10404 0 1516700 -215.10404 -215.10404 0.015231226 0.20348321 -0.12879146 -0.028998079 -215.10404 0 1516800 -215.10404 -215.10404 0.10648668 -0.11209958 -0.11341151 0.54497112 -215.10404 0 1516900 -215.10404 -215.10404 0.039477551 0.0051342991 0.092894451 0.020403903 -215.10404 0 1517000 -215.10404 -215.10404 0.00023319269 0.00067407933 0.00015417731 -0.00012867857 -215.10404 0 1517100 -215.10404 -215.10404 0.00049277136 0.00012275502 0.00068566166 0.0006698974 -215.10404 0 1517200 -215.10404 -215.10404 1.5614626e-07 4.8251595e-06 7.601251e-06 -1.1957972e-05 -215.10404 0 1517268 -215.10404 -215.10404 1.3181058e-08 3.6704575e-08 -2.6017199e-08 2.8855797e-08 -215.10404 0 Loop time of 34.3481 on 1 procs for 828 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.103191662 -215.104043333 -215.104043333 Force two-norm initial, final = 0.349502 2.00286e-10 Force max component initial, final = 0.311655 1.14279e-10 Final line search alpha, max atom move = 1 1.14279e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.664 | 31.664 | 31.664 | 0.0 | 92.18 Neigh | 0.83159 | 0.83159 | 0.83159 | 0.0 | 2.42 Comm | 0.47664 | 0.47664 | 0.47664 | 0.0 | 1.39 Output | 0.020817 | 0.020817 | 0.020817 | 0.0 | 0.06 Modify | 0.022552 | 0.022552 | 0.022552 | 0.0 | 0.07 Other | | 1.333 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517268 -215.0509 -215.0509 22.791727 -62.896323 5.0267436 126.24476 -215.0509 0 1517300 -215.05209 -215.05209 5.7801288 -8.6425977 11.708933 14.274051 -215.05209 0 1517400 -215.05222 -215.05222 -0.88748871 -0.18554311 1.5832713 -4.0601943 -215.05222 0 1517500 -215.05223 -215.05223 1.2166309 2.1592743 1.6987166 -0.2080982 -215.05223 0 1517600 -215.05223 -215.05223 -0.08410751 0.089452344 -0.31616936 -0.025605517 -215.05223 0 1517700 -215.05223 -215.05223 -0.013977342 0.043312456 -0.044934508 -0.040309975 -215.05223 0 1517800 -215.05223 -215.05223 -0.0012363218 -0.00096388252 -0.0023740963 -0.00037098671 -215.05223 0 1517900 -215.05223 -215.05223 -0.00010253418 -9.9999444e-05 -0.00018438549 -2.3217602e-05 -215.05223 0 1518000 -215.05223 -215.05223 -9.9645352e-07 5.5501019e-06 -8.4926082e-06 -4.6854294e-08 -215.05223 0 1518100 -215.05223 -215.05223 7.9316573e-09 1.2791429e-08 -4.5349553e-09 1.5538498e-08 -215.05223 0 1518200 -215.05223 -215.05223 -8.5705565e-09 -3.9720391e-09 -1.1181523e-08 -1.0558108e-08 -215.05223 0 1518297 -215.05223 -215.05223 -2.4163791e-09 -5.6563616e-09 -2.1329897e-09 5.4021411e-10 -215.05223 0 Loop time of 42.6358 on 1 procs for 1029 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.050902144 -215.052234278 -215.052234278 Force two-norm initial, final = 0.447376 2.50664e-11 Force max component initial, final = 0.392978 1.76148e-11 Final line search alpha, max atom move = 1 1.76148e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.883 | 38.883 | 38.883 | 0.0 | 91.20 Neigh | 0.92657 | 0.92657 | 0.92657 | 0.0 | 2.17 Comm | 0.81455 | 0.81455 | 0.81455 | 0.0 | 1.91 Output | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.00 Modify | 0.0027916 | 0.0027916 | 0.0027916 | 0.0 | 0.01 Other | | 2.008 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74842 ave 74842 max 74842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74842 Ave neighs/atom = 645.19 Neighbor list builds = 73 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 : 1518297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518297 -214.99249 -214.99249 26.000665 -74.013 8.4963011 143.51869 -214.99249 0 1518300 -214.99272 -214.99272 -17.28706 18.519317 -96.170245 25.789747 -214.99272 0 1518400 -214.99414 -214.99414 2.4799629 3.8581156 3.4402198 0.14155321 -214.99414 0 1518500 -214.99415 -214.99415 0.22967633 0.8883686 0.57002455 -0.76936414 -214.99415 0 1518600 -214.99415 -214.99415 0.26362279 -0.28169762 -0.6601753 1.7327413 -214.99415 0 1518700 -214.99416 -214.99416 0.21617335 0.14342086 0.25217208 0.25292712 -214.99416 0 1518800 -214.99416 -214.99416 -0.012253486 -0.012250051 -0.017887258 -0.0066231482 -214.99416 0 1518900 -214.99416 -214.99416 -5.8832942e-05 0.00052764723 -0.00027462484 -0.00042952121 -214.99416 0 1519000 -214.99416 -214.99416 -6.812538e-06 2.3436154e-06 -1.9455038e-05 -3.3261915e-06 -214.99416 0 1519022 -214.99416 -214.99416 4.5501019e-07 -4.1238516e-07 1.3236412e-06 4.5377451e-07 -214.99416 0 Loop time of 31.3392 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.992488693 -214.994158439 -214.994158439 Force two-norm initial, final = 0.512358 9.72773e-09 Force max component initial, final = 0.446817 4.12117e-09 Final line search alpha, max atom move = 1 4.12117e-09 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.661 | 27.661 | 27.661 | 0.0 | 88.26 Neigh | 1.7699 | 1.7699 | 1.7699 | 0.0 | 5.65 Comm | 0.73481 | 0.73481 | 0.73481 | 0.0 | 2.34 Output | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.00 Modify | 0.00195 | 0.00195 | 0.00195 | 0.0 | 0.01 Other | | 1.171 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 Neighbor list builds = 153 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519022 -214.93221 -214.93221 27.039708 -79.941209 10.383907 150.67643 -214.93221 0 1519100 -214.93397 -214.93397 1.3487085 1.1513559 2.7141139 0.18065561 -214.93397 0 1519200 -214.93399 -214.93399 -0.14645337 0.85405308 -0.082061325 -1.2113519 -214.93399 0 1519300 -214.934 -214.934 0.0060146421 0.0022795501 0.01250125 0.0032631262 -214.934 0 1519400 -214.934 -214.934 -0.000243093 0.0019515226 -0.0069991861 0.0043183845 -214.934 0 1519500 -214.934 -214.934 -6.5079237e-06 4.2449917e-05 -4.944923e-05 -1.2524458e-05 -214.934 0 1519566 -214.934 -214.934 -3.8515736e-06 -2.8498938e-06 -5.0641356e-07 -8.1984133e-06 -214.934 0 Loop time of 22.8991 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.93220802 -214.933995336 -214.933995336 Force two-norm initial, final = 0.541251 4.76779e-08 Force max component initial, final = 0.469184 2.55236e-08 Final line search alpha, max atom move = 1 2.55236e-08 Iterations, force evaluations = 544 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.445 | 20.445 | 20.445 | 0.0 | 89.28 Neigh | 0.86036 | 0.86036 | 0.86036 | 0.0 | 3.76 Comm | 0.52389 | 0.52389 | 0.52389 | 0.0 | 2.29 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.00 Modify | 0.0014954 | 0.0014954 | 0.0014954 | 0.0 | 0.01 Other | | 1.068 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519566 -214.87384 -214.87384 26.401594 -80.017285 11.259166 147.9629 -214.87384 0 1519600 -214.8754 -214.8754 -0.90892195 -0.37527819 -1.4993501 -0.85213759 -214.8754 0 1519700 -214.87552 -214.87552 -0.77198784 -1.1861501 0.084689082 -1.2145025 -214.87552 0 1519800 -214.87552 -214.87552 -0.071404336 0.032542139 -0.10379064 -0.1429645 -214.87552 0 1519900 -214.87552 -214.87552 0.015689166 -0.012730878 0.037391027 0.022407349 -214.87552 0 1520000 -214.87552 -214.87552 -0.0019672895 -0.0045217311 0.00079971926 -0.0021798565 -214.87552 0 1520100 -214.87552 -214.87552 2.7806708e-05 2.9885611e-05 1.4555449e-05 3.8979063e-05 -214.87552 0 1520200 -214.87552 -214.87552 -1.2058641e-06 -8.4281184e-07 -8.2349857e-07 -1.951282e-06 -214.87552 0 1520300 -214.87552 -214.87552 8.9006123e-09 1.4005284e-07 8.2619077e-08 -1.9597008e-07 -214.87552 0 1520302 -214.87552 -214.87552 2.6525816e-08 -1.9089336e-07 2.553861e-07 1.5084713e-08 -214.87552 0 Loop time of 30.5267 on 1 procs for 736 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.873839362 -214.875520077 -214.875520077 Force two-norm initial, final = 0.533858 1.41888e-09 Force max component initial, final = 0.460821 7.9544e-10 Final line search alpha, max atom move = 1 7.9544e-10 Iterations, force evaluations = 736 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.752 | 27.752 | 27.752 | 0.0 | 90.91 Neigh | 0.86044 | 0.86044 | 0.86044 | 0.0 | 2.82 Comm | 0.45873 | 0.45873 | 0.45873 | 0.0 | 1.50 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.00 Modify | 0.058952 | 0.058952 | 0.058952 | 0.0 | 0.19 Other | | 1.396 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520302 -214.82049 -214.82049 24.468155 -74.010377 10.908377 136.50647 -214.82049 0 1520400 -214.8219 -214.8219 -6.0471529 -9.4473075 -4.7602772 -3.9338742 -214.8219 0 1520500 -214.8219 -214.8219 0.014010477 -0.20525241 0.19371634 0.053567506 -214.8219 0 1520600 -214.8219 -214.8219 -0.05899385 -0.10611893 0.00034769812 -0.071210317 -214.8219 0 1520700 -214.8219 -214.8219 0.0019702141 -0.016456208 0.015566445 0.0068004052 -214.8219 0 1520800 -214.8219 -214.8219 7.0503918e-06 1.8606717e-05 2.5601774e-06 -1.5718787e-08 -214.8219 0 1520900 -214.8219 -214.8219 3.6135863e-07 2.186287e-06 -1.6692034e-06 5.669923e-07 -214.8219 0 1521000 -214.8219 -214.8219 1.9895557e-09 -4.0669451e-09 1.0205975e-08 -1.7036334e-10 -214.8219 0 1521040 -214.8219 -214.8219 6.0942994e-09 -1.555634e-09 1.4024224e-08 5.814308e-09 -214.8219 0 Loop time of 30.5835 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 = energy tolerance Energy initial, next-to-last, final = -214.820493572 -214.821899308 -214.821899308 Force two-norm initial, final = 0.492918 4.82314e-11 Force max component initial, final = 0.425221 4.36889e-11 Final line search alpha, max atom move = 1 4.36889e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.139 | 28.139 | 28.139 | 0.0 | 92.01 Neigh | 0.63575 | 0.63575 | 0.63575 | 0.0 | 2.08 Comm | 0.62056 | 0.62056 | 0.62056 | 0.0 | 2.03 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.0019979 | 0.0019979 | 0.0019979 | 0.0 | 0.01 Other | | 1.186 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74930 ave 74930 max 74930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74930 Ave neighs/atom = 645.948 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 : 1521040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521040 -214.7746 -214.7746 21.098589 -65.332622 10.041757 118.58663 -214.7746 0 1521100 -214.77561 -214.77561 -0.57100796 1.3533095 0.56874978 -3.6350831 -214.77561 0 1521200 -214.77565 -214.77565 -0.84535304 -0.47635492 -0.57646116 -1.4832431 -214.77565 0 1521300 -214.77565 -214.77565 -0.0271156 -0.0071647564 -0.049224375 -0.024957669 -214.77565 0 1521400 -214.77565 -214.77565 0.0035249557 0.0032067206 0.0039753439 0.0033928026 -214.77565 0 1521500 -214.77565 -214.77565 -1.2311765e-05 -8.8358017e-05 3.7681683e-05 1.3741039e-05 -214.77565 0 1521542 -214.77565 -214.77565 -3.6103755e-06 2.0783652e-06 -9.8028729e-06 -3.1066187e-06 -214.77565 0 Loop time of 21.1372 on 1 procs for 502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.774604535 -214.775647959 -214.775647959 Force two-norm initial, final = 0.429833 8.94446e-08 Force max component initial, final = 0.369466 3.05436e-08 Final line search alpha, max atom move = 1 3.05436e-08 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.98 | 18.98 | 18.98 | 0.0 | 89.80 Neigh | 0.77569 | 0.77569 | 0.77569 | 0.0 | 3.67 Comm | 0.48227 | 0.48227 | 0.48227 | 0.0 | 2.28 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0014091 | 0.0014091 | 0.0014091 | 0.0 | 0.01 Other | | 0.8971 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 69 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521542 -214.73798 -214.73798 16.592522 -52.864164 7.9967647 94.644967 -214.73798 0 1521600 -214.73861 -214.73861 -2.9043441 -5.5930134 -7.9199883 4.7999694 -214.73861 0 1521700 -214.73865 -214.73865 -0.38799058 -2.5649066 0.48882122 0.91211365 -214.73865 0 1521800 -214.73865 -214.73865 -0.068778291 0.15970843 -0.41203086 0.045987558 -214.73865 0 1521900 -214.73865 -214.73865 -0.0034416173 -0.079881057 0.12561271 -0.056056509 -214.73865 0 1522000 -214.73865 -214.73865 -0.001602495 -0.0035364172 0.0017560471 -0.0030271149 -214.73865 0 1522100 -214.73865 -214.73865 -4.500734e-05 -0.00023418268 0.00028425036 -0.0001850897 -214.73865 0 1522200 -214.73865 -214.73865 -5.2188917e-07 -1.5491082e-05 2.1007105e-05 -7.0816903e-06 -214.73865 0 1522300 -214.73865 -214.73865 -5.6519984e-08 -2.1063306e-07 -2.0993465e-07 2.5100775e-07 -214.73865 0 Loop time of 31.7364 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.737984039 -214.738648297 -214.738648297 Force two-norm initial, final = 0.344187 1.21651e-09 Force max component initial, final = 0.29492 7.82081e-10 Final line search alpha, max atom move = 1 7.82081e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.49 | 28.49 | 28.49 | 0.0 | 89.77 Neigh | 1.0257 | 1.0257 | 1.0257 | 0.0 | 3.23 Comm | 0.63179 | 0.63179 | 0.63179 | 0.0 | 1.99 Output | 0.020818 | 0.020818 | 0.020818 | 0.0 | 0.07 Modify | 0.018368 | 0.018368 | 0.018368 | 0.0 | 0.06 Other | | 1.55 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522300 -214.71189 -214.71189 11.887262 -37.885949 5.7601991 67.787535 -214.71189 0 1522400 -214.71223 -214.71223 -0.033994665 -0.068142205 -0.053709452 0.019867662 -214.71223 0 1522500 -214.71223 -214.71223 -0.084276159 -0.00098391316 -0.043818565 -0.208026 -214.71223 0 1522600 -214.71223 -214.71223 -0.058472483 -0.1187796 -0.11773546 0.061097607 -214.71223 0 1522700 -214.71223 -214.71223 -0.022943183 -0.023432089 -0.017888817 -0.027508643 -214.71223 0 1522800 -214.71223 -214.71223 2.7755406e-05 -8.9121361e-05 -2.4617387e-05 0.00019700496 -214.71223 0 1522900 -214.71223 -214.71223 1.4378781e-05 -1.5451451e-06 6.3062938e-06 3.8375194e-05 -214.71223 0 1523000 -214.71223 -214.71223 3.8521632e-06 5.0355796e-06 8.7088679e-06 -2.187958e-06 -214.71223 0 1523048 -214.71223 -214.71223 -1.6165678e-08 -2.3394481e-08 -2.970278e-07 2.7192525e-07 -214.71223 0 Loop time of 30.5357 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.711894567 -214.712234715 -214.712234715 Force two-norm initial, final = 0.24657 1.47314e-09 Force max component initial, final = 0.211257 9.25711e-10 Final line search alpha, max atom move = 1 9.25711e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.593 | 28.593 | 28.593 | 0.0 | 93.64 Neigh | 0.33822 | 0.33822 | 0.33822 | 0.0 | 1.11 Comm | 0.42272 | 0.42272 | 0.42272 | 0.0 | 1.38 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.0021021 | 0.0021021 | 0.0021021 | 0.0 | 0.01 Other | | 1.18 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523048 -214.69717 -214.69717 6.4554175 -21.850606 3.2267567 37.990102 -214.69717 0 1523100 -214.69727 -214.69727 2.877484 1.8095948 6.4438814 0.37897588 -214.69727 0 1523200 -214.69728 -214.69728 0.079557637 0.56939138 -0.20084179 -0.12987668 -214.69728 0 1523300 -214.69728 -214.69728 0.043880094 0.0166978 0.13424788 -0.019305402 -214.69728 0 1523400 -214.69728 -214.69728 0.0093959833 0.13049955 0.18731668 -0.28962828 -214.69728 0 1523500 -214.69728 -214.69728 -0.0015499669 0.0048763108 -0.013407004 0.0038807924 -214.69728 0 1523541 -214.69728 -214.69728 4.1267751e-05 0.00062364529 0.00034258237 -0.0008424244 -214.69728 0 Loop time of 20.2312 on 1 procs for 493 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.697165654 -214.69727722 -214.69727722 Force two-norm initial, final = 0.139225 4.97587e-06 Force max component initial, final = 0.118406 2.62552e-06 Final line search alpha, max atom move = 1 2.62552e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.996 | 18.996 | 18.996 | 0.0 | 93.90 Neigh | 0.28886 | 0.28886 | 0.28886 | 0.0 | 1.43 Comm | 0.38514 | 0.38514 | 0.38514 | 0.0 | 1.90 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0013349 | 0.0013349 | 0.0013349 | 0.0 | 0.01 Other | | 0.5591 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75018 ave 75018 max 75018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75018 Ave neighs/atom = 646.707 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 : 1523541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523541 -214.69424 -214.69424 1.1959374 -4.7905863 0.71091097 7.6674875 -214.69424 0 1523600 -214.69425 -214.69425 0.02036294 0.16586435 -0.11343673 0.0086612093 -214.69425 0 1523700 -214.69425 -214.69425 -0.0032371038 0.0038840204 0.037072818 -0.05066815 -214.69425 0 1523800 -214.69425 -214.69425 0.014091885 0.017481136 0.012862818 0.0119317 -214.69425 0 1523822 -214.69425 -214.69425 -5.4348818e-05 0.00013637248 -0.00016181768 -0.00013760126 -214.69425 0 Loop time of 11.4396 on 1 procs for 281 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.694244095 -214.694253794 -214.694253794 Force two-norm initial, final = 0.0292136 2.27564e-06 Force max component initial, final = 0.0238988 5.19355e-07 Final line search alpha, max atom move = 1 5.19355e-07 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.717 | 10.717 | 10.717 | 0.0 | 93.69 Neigh | 0.085321 | 0.085321 | 0.085321 | 0.0 | 0.75 Comm | 0.15491 | 0.15491 | 0.15491 | 0.0 | 1.35 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.01 Other | | 0.4811 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75030 ave 75030 max 75030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75030 Ave neighs/atom = 646.81 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 : 1523822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523822 -214.7032 -214.7032 -3.5727907 13.060321 -1.9156309 -21.863062 -214.7032 0 1523900 -214.70324 -214.70324 0.11441628 0.13441357 0.15510712 0.053728145 -214.70324 0 1524000 -214.70324 -214.70324 0.13829397 0.10595565 0.1666616 0.14226465 -214.70324 0 1524100 -214.70324 -214.70324 0.057183452 0.060349197 0.037536548 0.073664611 -214.70324 0 1524200 -214.70324 -214.70324 -0.0002023243 -0.0013252899 0.0019764523 -0.0012581353 -214.70324 0 1524300 -214.70324 -214.70324 3.5040326e-05 2.0244418e-05 0.00011762227 -3.2745713e-05 -214.70324 0 1524400 -214.70324 -214.70324 2.0482756e-05 2.875342e-05 1.4274901e-05 1.8419946e-05 -214.70324 0 1524500 -214.70324 -214.70324 2.4964614e-05 1.9738754e-05 2.2395016e-05 3.2760072e-05 -214.70324 0 1524600 -214.70324 -214.70324 8.5391767e-08 -3.7188735e-07 5.0333376e-07 1.2472888e-07 -214.70324 0 1524619 -214.70324 -214.70324 -1.1698973e-08 -9.3275975e-09 -1.0496019e-08 -1.5273304e-08 -214.70324 0 Loop time of 32.4309 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.703201453 -214.703244119 -214.703244119 Force two-norm initial, final = 0.0810951 7.02565e-11 Force max component initial, final = 0.0681458 4.7607e-11 Final line search alpha, max atom move = 1 4.7607e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.15 | 30.15 | 30.15 | 0.0 | 92.97 Neigh | 0.24008 | 0.24008 | 0.24008 | 0.0 | 0.74 Comm | 0.56856 | 0.56856 | 0.56856 | 0.0 | 1.75 Output | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.00 Modify | 0.034717 | 0.034717 | 0.034717 | 0.0 | 0.11 Other | | 1.437 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74958 ave 74958 max 74958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74958 Ave neighs/atom = 646.19 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 : 1524619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524619 -214.72379 -214.72379 -9.2687399 29.16408 -4.644859 -52.325441 -214.72379 0 1524700 -214.72399 -214.72399 -0.063716898 -0.029114609 -0.68041174 0.51837565 -214.72399 0 1524800 -214.724 -214.724 -0.049969552 -0.11714759 -0.052040428 0.019279361 -214.724 0 1524900 -214.724 -214.724 -0.36562868 -0.45743384 -0.51894482 -0.12050738 -214.724 0 1525000 -214.724 -214.724 -0.0043456084 -0.0061316398 -0.0026112699 -0.0042939154 -214.724 0 1525100 -214.724 -214.724 -0.01062964 -0.012917366 -0.0074327039 -0.01153885 -214.724 0 1525200 -214.724 -214.724 -0.00036626201 -0.00012329511 -0.00037008219 -0.00060540874 -214.724 0 1525292 -214.724 -214.724 -3.0119307e-06 -4.3844583e-06 -5.1491877e-06 4.9785401e-07 -214.724 0 Loop time of 27.735 on 1 procs for 673 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.723789777 -214.723997877 -214.723997877 Force two-norm initial, final = 0.190283 7.04674e-08 Force max component initial, final = 0.16309 1.60487e-08 Final line search alpha, max atom move = 1 1.60487e-08 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.553 | 25.553 | 25.553 | 0.0 | 92.13 Neigh | 0.56963 | 0.56963 | 0.56963 | 0.0 | 2.05 Comm | 0.38702 | 0.38702 | 0.38702 | 0.0 | 1.40 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.00191 | 0.00191 | 0.00191 | 0.0 | 0.01 Other | | 1.223 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 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 : 1525292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525292 -214.75535 -214.75535 -13.763466 44.333619 -6.2357453 -79.388273 -214.75535 0 1525300 -214.75567 -214.75567 -1.4738262 3.7847402 -7.672966 -0.53325282 -214.75567 0 1525400 -214.75583 -214.75583 -0.34792512 -0.23931971 -0.77602285 -0.028432803 -214.75583 0 1525500 -214.75583 -214.75583 -0.22106486 0.055132932 -0.57691048 -0.14141703 -214.75583 0 1525600 -214.75583 -214.75583 -0.084651363 0.055920332 -0.10896323 -0.20091119 -214.75583 0 1525700 -214.75583 -214.75583 -0.24626471 0.081898842 -0.39628497 -0.42440799 -214.75583 0 1525800 -214.75583 -214.75583 -0.10479818 -0.16584044 -0.058466819 -0.090087297 -214.75583 0 1525900 -214.75583 -214.75583 -0.017750846 -0.010777095 -0.0050450637 -0.03743038 -214.75583 0 1526000 -214.75583 -214.75583 -0.0002927162 -0.0057576901 0.0023301969 0.0025493447 -214.75583 0 1526100 -214.75583 -214.75583 -3.8122834e-06 -0.00040178077 0.0001881289 0.00020221502 -214.75583 0 1526200 -214.75583 -214.75583 -2.5104356e-05 -2.3395109e-05 -2.7480431e-05 -2.443753e-05 -214.75583 0 1526300 -214.75583 -214.75583 1.4933092e-08 1.1264666e-08 8.0992086e-08 -4.7457476e-08 -214.75583 0 1526353 -214.75583 -214.75583 -9.0328268e-10 -1.8316192e-09 -6.0058231e-10 -2.7764653e-10 -214.75583 0 Loop time of 43.4549 on 1 procs for 1061 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.75535152 -214.755832878 -214.755832878 Force two-norm initial, final = 0.288587 1.07633e-11 Force max component initial, final = 0.247423 5.707e-12 Final line search alpha, max atom move = 1 5.707e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.331 | 40.331 | 40.331 | 0.0 | 92.81 Neigh | 0.56107 | 0.56107 | 0.56107 | 0.0 | 1.29 Comm | 0.86731 | 0.86731 | 0.86731 | 0.0 | 2.00 Output | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.00 Modify | 0.0029612 | 0.0029612 | 0.0029612 | 0.0 | 0.01 Other | | 1.692 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 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 : 1526353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526353 -214.79684 -214.79684 -17.995794 57.103282 -8.3193195 -102.77134 -214.79684 0 1526400 -214.79763 -214.79763 0.69757341 4.7835259 -0.17827285 -2.5125329 -214.79763 0 1526500 -214.79766 -214.79766 -0.31083994 -0.88784509 0.4314143 -0.47608903 -214.79766 0 1526600 -214.79766 -214.79766 0.17721614 0.090744663 -0.11221718 0.55312094 -214.79766 0 1526700 -214.79767 -214.79767 0.02734405 -0.344748 0.008798617 0.41798154 -214.79767 0 1526800 -214.79767 -214.79767 0.0050748963 -0.23137164 0.22683925 0.019757082 -214.79767 0 1526900 -214.79767 -214.79767 -0.030964452 -0.060991342 -0.014937637 -0.016964377 -214.79767 0 1527000 -214.79767 -214.79767 0.0065032192 0.042981543 0.0069185371 -0.030390422 -214.79767 0 1527100 -214.79767 -214.79767 4.8188461e-05 -0.00087445638 -0.00048970623 0.001508728 -214.79767 0 1527200 -214.79767 -214.79767 -1.3686085e-06 -7.1700061e-06 -3.5705677e-06 6.6347483e-06 -214.79767 0 1527300 -214.79767 -214.79767 -1.6177299e-09 -1.164972e-07 1.0277289e-07 8.8711112e-09 -214.79767 0 1527400 -214.79767 -214.79767 3.4180063e-09 -2.8702041e-08 2.889866e-08 1.00574e-08 -214.79767 0 1527403 -214.79767 -214.79767 -3.4823709e-10 1.4484317e-09 5.7923882e-10 -3.0723818e-09 -214.79767 0 Loop time of 42.9927 on 1 procs for 1050 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.796841571 -214.797666041 -214.797666041 Force two-norm initial, final = 0.373245 1.81563e-11 Force max component initial, final = 0.320264 9.57547e-12 Final line search alpha, max atom move = 1 9.57547e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.767 | 39.767 | 39.767 | 0.0 | 92.50 Neigh | 0.66353 | 0.66353 | 0.66353 | 0.0 | 1.54 Comm | 0.85805 | 0.85805 | 0.85805 | 0.0 | 2.00 Output | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.00 Modify | 0.0030072 | 0.0030072 | 0.0030072 | 0.0 | 0.01 Other | | 1.7 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 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 : 1527403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527403 -214.8467 -214.8467 -22.242709 66.711795 -9.898294 -123.54163 -214.8467 0 1527500 -214.84788 -214.84788 -1.5071263 -0.90066789 0.25438643 -3.8750975 -214.84788 0 1527600 -214.84789 -214.84789 0.63643328 0.43583205 0.90561873 0.56784907 -214.84789 0 1527700 -214.84789 -214.84789 0.8592432 0.99889274 0.7344554 0.84438146 -214.84789 0 1527800 -214.84789 -214.84789 -0.57007196 -0.74259417 -0.018903753 -0.94871794 -214.84789 0 1527900 -214.84789 -214.84789 0.040624462 0.052849679 0.019737044 0.049286663 -214.84789 0 1528000 -214.84789 -214.84789 -0.018585522 0.00022141161 -0.021119199 -0.034858779 -214.84789 0 1528100 -214.84789 -214.84789 0.012802372 0.00071774003 0.016858647 0.020830729 -214.84789 0 1528155 -214.84789 -214.84789 0.0050648616 0.0049448916 0.0040399751 0.0062097182 -214.84789 0 Loop time of 31.4527 on 1 procs for 752 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.846699221 -214.847891405 -214.847891405 Force two-norm initial, final = 0.445644 2.78759e-05 Force max component initial, final = 0.384935 1.93512e-05 Final line search alpha, max atom move = 1 1.93512e-05 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.021 | 29.021 | 29.021 | 0.0 | 92.27 Neigh | 0.93711 | 0.93711 | 0.93711 | 0.0 | 2.98 Comm | 0.47439 | 0.47439 | 0.47439 | 0.0 | 1.51 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.001996 | 0.001996 | 0.001996 | 0.0 | 0.01 Other | | 1.018 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 83 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528155 -214.90282 -214.90282 -24.220236 73.988839 -10.361555 -136.28799 -214.90282 0 1528200 -214.90424 -214.90424 -2.9048067 2.9922366 -10.500022 -1.2066349 -214.90424 0 1528300 -214.90432 -214.90432 -0.1365884 -0.035642377 -0.3125301 -0.061592729 -214.90432 0 1528400 -214.90432 -214.90432 -0.0062019352 -0.090287658 0.18143467 -0.10975281 -214.90432 0 1528500 -214.90432 -214.90432 -0.024720165 -0.079016022 -0.092739863 0.097595391 -214.90432 0 1528600 -214.90432 -214.90432 0.0003684763 0.024909378 0.058643469 -0.082447418 -214.90432 0 1528700 -214.90432 -214.90432 0.0017401138 0.0022374238 0.0019008321 0.0010820857 -214.90432 0 1528800 -214.90432 -214.90432 0.00088642789 0.0011465685 -0.0004767782 0.0019894933 -214.90432 0 1528900 -214.90432 -214.90432 -6.8230537e-07 -0.00010554239 8.4646387e-05 1.8849091e-05 -214.90432 0 1528987 -214.90432 -214.90432 6.6684313e-08 1.115143e-07 8.2742438e-08 5.7961987e-09 -214.90432 0 Loop time of 34.2475 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 = -214.902823894 -214.904322733 -214.904322733 Force two-norm initial, final = 0.492184 4.34515e-10 Force max component initial, final = 0.424578 3.4724e-10 Final line search alpha, max atom move = 1 3.4724e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.559 | 31.559 | 31.559 | 0.0 | 92.15 Neigh | 0.57715 | 0.57715 | 0.57715 | 0.0 | 1.69 Comm | 0.7204 | 0.7204 | 0.7204 | 0.0 | 2.10 Output | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.00 Modify | 0.022731 | 0.022731 | 0.022731 | 0.0 | 0.07 Other | | 1.368 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528987 -214.96243 -214.96243 -25.898831 76.325399 -10.482426 -143.53947 -214.96243 0 1529000 -214.96373 -214.96373 -5.0312539 -17.459472 7.450856 -5.0851454 -214.96373 0 1529100 -214.9641 -214.9641 -0.24141628 -0.5006752 -0.12355423 -0.10001941 -214.9641 0 1529200 -214.96412 -214.96412 -0.054986102 -0.068781506 -0.065885027 -0.030291773 -214.96412 0 1529300 -214.96412 -214.96412 -0.073340885 -0.067405979 -0.047715393 -0.10490128 -214.96412 0 1529400 -214.96412 -214.96412 0.0010471547 0.0011857335 0.0011974873 0.00075824336 -214.96412 0 1529469 -214.96412 -214.96412 -0.00014634789 0.00016891852 -0.00012127047 -0.00048669172 -214.96412 0 Loop time of 20.4731 on 1 procs for 482 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.962429351 -214.964120606 -214.964120606 Force two-norm initial, final = 0.515902 1.65156e-06 Force max component initial, final = 0.447086 1.5162e-06 Final line search alpha, max atom move = 1 1.5162e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.386 | 18.386 | 18.386 | 0.0 | 89.80 Neigh | 0.87643 | 0.87643 | 0.87643 | 0.0 | 4.28 Comm | 0.31356 | 0.31356 | 0.31356 | 0.0 | 1.53 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0013452 | 0.0013452 | 0.0013452 | 0.0 | 0.01 Other | | 0.8957 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 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 : 1529469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529469 -215.02209 -215.02209 -25.383216 74.164325 -9.1336431 -141.18033 -215.02209 0 1529500 -215.02359 -215.02359 0.86330466 -0.90719815 1.8244836 1.6726285 -215.02359 0 1529600 -215.02378 -215.02378 0.1464216 0.15838812 0.18628593 0.094590768 -215.02378 0 1529700 -215.02378 -215.02378 0.27843635 0.40098867 0.32476667 0.1095537 -215.02378 0 1529800 -215.02378 -215.02378 -0.0078794386 0.00039270299 -0.013609975 -0.010421044 -215.02378 0 1529894 -215.02378 -215.02378 -0.00021799892 0.00038945419 -5.8579713e-05 -0.00098487124 -215.02378 0 Loop time of 18.181 on 1 procs for 425 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.022094494 -215.023780857 -215.023780857 Force two-norm initial, final = 0.505997 9.14709e-06 Force max component initial, final = 0.439653 3.06763e-06 Final line search alpha, max atom move = 1 3.06763e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.216 | 16.216 | 16.216 | 0.0 | 89.19 Neigh | 0.91579 | 0.91579 | 0.91579 | 0.0 | 5.04 Comm | 0.27449 | 0.27449 | 0.27449 | 0.0 | 1.51 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.00 Modify | 0.0011454 | 0.0011454 | 0.0011454 | 0.0 | 0.01 Other | | 0.7735 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529894 -215.07781 -215.07781 -23.547165 66.156465 -6.3918889 -130.40607 -215.07781 0 1529900 -215.07874 -215.07874 -19.146519 -28.367366 -14.27203 -14.800161 -215.07874 0 1530000 -215.07925 -215.07925 1.2195989 -0.67636939 0.5986135 3.7365527 -215.07925 0 1530100 -215.07928 -215.07928 0.12708714 -0.20076521 1.5289083 -0.94688172 -215.07928 0 1530200 -215.07928 -215.07928 -0.034613889 -0.13872211 0.072471266 -0.037590819 -215.07928 0 1530300 -215.07928 -215.07928 0.075180298 -0.24546636 0.52078376 -0.049776505 -215.07928 0 1530400 -215.07928 -215.07928 -0.036943216 -0.014179604 -0.049325095 -0.047324951 -215.07928 0 1530500 -215.07928 -215.07928 -0.0046779852 -0.012728236 0.0073990737 -0.0087047932 -215.07928 0 1530527 -215.07928 -215.07928 0.0019425954 -0.0043944679 -1.0245217e-05 0.010232499 -215.07928 0 Loop time of 27.0957 on 1 procs for 633 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.077809244 -215.07927842 -215.07927842 Force two-norm initial, final = 0.463789 3.58284e-05 Force max component initial, final = 0.406027 3.18658e-05 Final line search alpha, max atom move = 1 3.18658e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.277 | 24.277 | 24.277 | 0.0 | 89.60 Neigh | 1.4393 | 1.4393 | 1.4393 | 0.0 | 5.31 Comm | 0.34462 | 0.34462 | 0.34462 | 0.0 | 1.27 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.00178 | 0.00178 | 0.00178 | 0.0 | 0.01 Other | | 1.033 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 124 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530527 -215.12529 -215.12529 -19.805842 52.996834 -2.5312438 -109.88312 -215.12529 0 1530600 -215.12628 -215.12628 0.80291128 4.0682127 1.774028 -3.4335068 -215.12628 0 1530700 -215.12633 -215.12633 2.6072658 0.96116539 0.52437544 6.3362566 -215.12633 0 1530800 -215.12635 -215.12635 0.098214431 0.059109584 -0.03408602 0.26961973 -215.12635 0 1530900 -215.12635 -215.12635 -0.075620675 -0.094155099 -0.070366261 -0.062340666 -215.12635 0 1531000 -215.12635 -215.12635 -0.01372892 -0.0096039953 -0.0010794511 -0.030503312 -215.12635 0 1531100 -215.12635 -215.12635 -0.025324476 0.027859601 -0.0036300652 -0.10020296 -215.12635 0 1531200 -215.12635 -215.12635 -0.0015110586 -0.0039653685 0.00070120454 -0.0012690118 -215.12635 0 1531300 -215.12635 -215.12635 4.6892777e-06 -0.00033693152 0.00029115671 5.9842638e-05 -215.12635 0 1531400 -215.12635 -215.12635 1.1252036e-06 9.921368e-07 1.2905886e-06 1.0928855e-06 -215.12635 0 1531500 -215.12635 -215.12635 1.255018e-09 -1.1144617e-08 -4.4951213e-09 1.9404793e-08 -215.12635 0 1531600 -215.12635 -215.12635 -2.4889963e-08 -1.4574322e-08 -3.5588634e-08 -2.4506933e-08 -215.12635 0 1531700 -215.12635 -215.12635 4.2599898e-09 2.9722307e-09 1.2750456e-08 -2.9427176e-09 -215.12635 0 1531747 -215.12635 -215.12635 -1.7375634e-10 3.8600467e-11 -2.8396228e-10 -2.7590721e-10 -215.12635 0 Loop time of 51.9991 on 1 procs for 1220 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.125287144 -215.126352743 -215.126352743 Force two-norm initial, final = 0.38685 1.59755e-12 Force max component initial, final = 0.342071 8.83933e-13 Final line search alpha, max atom move = 1 8.83933e-13 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.32 | 46.32 | 46.32 | 0.0 | 89.08 Neigh | 2.632 | 2.632 | 2.632 | 0.0 | 5.06 Comm | 0.95387 | 0.95387 | 0.95387 | 0.0 | 1.83 Output | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.00 Modify | 0.0237 | 0.0237 | 0.0237 | 0.0 | 0.05 Other | | 2.069 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 222 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531747 -215.16042 -215.16042 -14.497972 34.882008 2.2771731 -80.653096 -215.16042 0 1531800 -215.16097 -215.16097 -1.1629818 0.7391788 -2.5994061 -1.6287182 -215.16097 0 1531900 -215.161 -215.161 -0.65442741 -0.73538748 -0.62416033 -0.60373441 -215.161 0 1532000 -215.161 -215.161 -0.030786624 -0.056282558 -0.19677246 0.16069515 -215.161 0 1532100 -215.161 -215.161 0.032191666 -0.18670909 0.051818104 0.23146599 -215.161 0 1532200 -215.161 -215.161 -0.00068965597 -0.0034829385 -0.0030240532 0.0044380237 -215.161 0 1532300 -215.161 -215.161 -3.9798065e-05 -2.7464997e-05 -5.1284866e-05 -4.0644332e-05 -215.161 0 1532400 -215.161 -215.161 -1.2579698e-07 1.8909166e-06 -1.626157e-06 -6.421505e-07 -215.161 0 1532453 -215.161 -215.161 -3.3611862e-09 -6.6824909e-09 -1.6319334e-08 1.2918266e-08 -215.161 0 Loop time of 29.191 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 = -215.160418743 -215.161003805 -215.161003805 Force two-norm initial, final = 0.278939 1.70207e-09 Force max component initial, final = 0.251043 3.12717e-10 Final line search alpha, max atom move = 0.5 1.56358e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.131 | 27.131 | 27.131 | 0.0 | 92.94 Neigh | 0.6209 | 0.6209 | 0.6209 | 0.0 | 2.13 Comm | 0.42906 | 0.42906 | 0.42906 | 0.0 | 1.47 Output | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.00 Modify | 0.0019598 | 0.0019598 | 0.0019598 | 0.0 | 0.01 Other | | 1.008 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532453 -215.17996 -215.17996 -7.9064913 12.655252 8.0402092 -44.414935 -215.17996 0 1532500 -215.18012 -215.18012 1.4645768 2.5762223 1.1212439 0.69626406 -215.18012 0 1532600 -215.18014 -215.18014 -0.53524682 2.7208335 -1.3980193 -2.9285546 -215.18014 0 1532700 -215.18014 -215.18014 0.064305543 0.058485541 0.075030291 0.059400797 -215.18014 0 1532800 -215.18014 -215.18014 -0.03631928 0.056958071 0.12083481 -0.28675072 -215.18014 0 1532900 -215.18014 -215.18014 -0.00012281262 9.9936152e-05 8.9630593e-05 -0.0005580046 -215.18014 0 1533000 -215.18014 -215.18014 -7.6739758e-06 0.00011629652 -0.00024791021 0.00010859176 -215.18014 0 1533100 -215.18014 -215.18014 -1.3609947e-06 -3.3780404e-06 5.2874928e-07 -1.2336929e-06 -215.18014 0 1533138 -215.18014 -215.18014 -1.7042244e-08 -4.0355088e-07 5.5654629e-08 2.9676952e-07 -215.18014 0 Loop time of 28.2502 on 1 procs for 685 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.179959723 -215.180144598 -215.180144598 Force two-norm initial, final = 0.149101 1.63823e-09 Force max component initial, final = 0.138234 1.25583e-09 Final line search alpha, max atom move = 1 1.25583e-09 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.227 | 26.227 | 26.227 | 0.0 | 92.84 Neigh | 0.5819 | 0.5819 | 0.5819 | 0.0 | 2.06 Comm | 0.39313 | 0.39313 | 0.39313 | 0.0 | 1.39 Output | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.00 Modify | 0.0018287 | 0.0018287 | 0.0018287 | 0.0 | 0.01 Other | | 1.046 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533138 -215.18221 -215.18221 -0.88915619 -11.79721 13.735878 -4.606136 -215.18221 0 1533200 -215.18222 -215.18222 -0.13707601 0.10132868 -0.44929997 -0.063256753 -215.18222 0 1533300 -215.18223 -215.18223 -0.046811781 -0.068179158 0.020788929 -0.093045115 -215.18223 0 1533400 -215.18223 -215.18223 -0.0086447676 0.014077598 -0.020713546 -0.019298355 -215.18223 0 1533500 -215.18223 -215.18223 -0.0014247382 -0.0057339282 -0.006204669 0.0076643826 -215.18223 0 1533600 -215.18223 -215.18223 0.00069254961 0.00052379753 0.00072764228 0.00082620903 -215.18223 0 1533684 -215.18223 -215.18223 -4.4730351e-07 2.7951874e-06 -4.2423878e-06 1.0528986e-07 -215.18223 0 Loop time of 22.0489 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182210226 -215.182225534 -215.182225534 Force two-norm initial, final = 0.0587353 1.69705e-08 Force max component initial, final = 0.0427483 1.32022e-08 Final line search alpha, max atom move = 1 1.32022e-08 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.851 | 20.851 | 20.851 | 0.0 | 94.57 Neigh | 0.11736 | 0.11736 | 0.11736 | 0.0 | 0.53 Comm | 0.21701 | 0.21701 | 0.21701 | 0.0 | 0.98 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.017685 | 0.017685 | 0.017685 | 0.0 | 0.08 Other | | 0.8459 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 1533684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533684 -215.16746 -215.16746 5.9434705 -35.69769 19.085315 34.442787 -215.16746 0 1533700 -215.16757 -215.16757 -0.65911398 -1.1123651 2.3919432 -3.25692 -215.16757 0 1533800 -215.16759 -215.16759 -0.5975456 -0.37083193 -0.84424904 -0.57755583 -215.16759 0 1533900 -215.16759 -215.16759 -0.31238524 -0.5695295 -0.064609426 -0.30301681 -215.16759 0 1534000 -215.16759 -215.16759 -0.050877363 -0.057048062 0.011043717 -0.10662774 -215.16759 0 1534100 -215.16759 -215.16759 -0.0013988401 -0.040337182 0.011735376 0.024405285 -215.16759 0 1534200 -215.16759 -215.16759 -0.00027487208 0.0029167167 0.0010292039 -0.0047705368 -215.16759 0 1534300 -215.16759 -215.16759 -1.9626731e-05 -0.00029079984 -9.1482748e-05 0.0003234024 -215.16759 0 1534400 -215.16759 -215.16759 3.2579675e-06 3.2164739e-06 3.2213536e-06 3.3360749e-06 -215.16759 0 1534500 -215.16759 -215.16759 -3.6309697e-09 -1.1568868e-08 3.0167009e-09 -2.3407418e-09 -215.16759 0 1534549 -215.16759 -215.16759 2.7555172e-10 1.4765191e-09 -2.3107699e-11 -6.2675629e-10 -215.16759 0 Loop time of 35.0824 on 1 procs for 865 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.167464017 -215.167590676 -215.167590676 Force two-norm initial, final = 0.167215 5.88683e-12 Force max component initial, final = 0.111096 4.59608e-12 Final line search alpha, max atom move = 1 4.59608e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.74 | 32.74 | 32.74 | 0.0 | 93.32 Neigh | 0.15855 | 0.15855 | 0.15855 | 0.0 | 0.45 Comm | 0.61632 | 0.61632 | 0.61632 | 0.0 | 1.76 Output | 0.020865 | 0.020865 | 0.020865 | 0.0 | 0.06 Modify | 0.0024455 | 0.0024455 | 0.0024455 | 0.0 | 0.01 Other | | 1.544 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 1534549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534549 -215.13795 -215.13795 12.297005 -56.1558 23.610487 69.436328 -215.13795 0 1534600 -215.13837 -215.13837 -2.0942975 -2.6619814 -2.319724 -1.3011871 -215.13837 0 1534700 -215.1384 -215.1384 -0.021305666 -0.032399641 -0.031099561 -0.00041779472 -215.1384 0 1534800 -215.1384 -215.1384 -0.0085524207 -0.0088939008 -0.048244162 0.0314808 -215.1384 0 1534873 -215.1384 -215.1384 0.00050566911 0.00017787034 -0.00035269952 0.0016918365 -215.1384 0 Loop time of 13.7415 on 1 procs for 324 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.137947208 -215.138395572 -215.138395572 Force two-norm initial, final = 0.291357 7.04199e-06 Force max component initial, final = 0.216104 5.26483e-06 Final line search alpha, max atom move = 1 5.26483e-06 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.177 | 12.177 | 12.177 | 0.0 | 88.61 Neigh | 0.60527 | 0.60527 | 0.60527 | 0.0 | 4.40 Comm | 0.41461 | 0.41461 | 0.41461 | 0.0 | 3.02 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.01 Other | | 0.5437 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534873 -215.09727 -215.09727 17.643014 -70.817739 26.501454 97.245329 -215.09727 0 1534900 -215.09802 -215.09802 3.1699035 12.656406 -2.5705078 -0.57618767 -215.09802 0 1535000 -215.09809 -215.09809 -0.36193031 -2.5687338 1.3654067 0.11753618 -215.09809 0 1535100 -215.0981 -215.0981 0.17488454 -0.36930621 0.87471861 0.019241231 -215.0981 0 1535200 -215.0981 -215.0981 0.16782051 -0.33976024 1.2038993 -0.36067757 -215.0981 0 1535300 -215.0981 -215.0981 -0.35698957 -0.4418409 -0.36337895 -0.26574887 -215.0981 0 1535400 -215.0981 -215.0981 0.021964837 0.039311333 0.01189169 0.014691488 -215.0981 0 1535500 -215.0981 -215.0981 -0.0040128034 -0.0038584784 -0.0021884858 -0.005991446 -215.0981 0 1535600 -215.0981 -215.0981 -0.00034143887 -0.0039443314 0.0033254647 -0.00040544991 -215.0981 0 1535700 -215.0981 -215.0981 -1.0107656e-05 -1.7821886e-05 -3.1411508e-05 1.8910426e-05 -215.0981 0 1535800 -215.0981 -215.0981 -2.3810632e-08 -2.2327031e-08 -3.6979408e-08 -1.2125457e-08 -215.0981 0 1535826 -215.0981 -215.0981 -4.1929153e-09 -1.1416193e-07 1.1190111e-07 -1.0317932e-08 -215.0981 0 Loop time of 39.7709 on 1 procs for 953 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.09727048 -215.098104111 -215.098104111 Force two-norm initial, final = 0.388946 5.00419e-10 Force max component initial, final = 0.302677 3.55482e-10 Final line search alpha, max atom move = 1 3.55482e-10 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.118 | 36.118 | 36.118 | 0.0 | 90.81 Neigh | 1.2349 | 1.2349 | 1.2349 | 0.0 | 3.10 Comm | 0.83533 | 0.83533 | 0.83533 | 0.0 | 2.10 Output | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.00 Modify | 0.002589 | 0.002589 | 0.002589 | 0.0 | 0.01 Other | | 1.58 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74802 ave 74802 max 74802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74802 Ave neighs/atom = 644.845 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535826 -215.04974 -215.04974 20.939041 -80.57526 27.956049 115.43634 -215.04974 0 1535900 -215.05085 -215.05085 -0.1662687 -0.56021312 -0.44448362 0.50589064 -215.05085 0 1536000 -215.05087 -215.05087 -0.72714654 -0.92786355 -1.0816794 -0.17189672 -215.05087 0 1536100 -215.05087 -215.05087 0.20453412 0.017295696 0.48097306 0.11533361 -215.05087 0 1536200 -215.05087 -215.05087 -0.035833987 -0.10287214 0.0016046721 -0.0062344881 -215.05087 0 1536300 -215.05087 -215.05087 3.1377631e-05 0.00071275908 -0.00056012837 -5.8497822e-05 -215.05087 0 1536380 -215.05087 -215.05087 2.8859994e-05 -4.2654697e-07 -5.4027559e-05 0.00014103409 -215.05087 0 Loop time of 23.2242 on 1 procs for 554 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.049737015 -215.050868489 -215.050868489 Force two-norm initial, final = 0.453351 5.60572e-07 Force max component initial, final = 0.359339 4.38947e-07 Final line search alpha, max atom move = 1 4.38947e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.991 | 20.991 | 20.991 | 0.0 | 90.38 Neigh | 0.88126 | 0.88126 | 0.88126 | 0.0 | 3.79 Comm | 0.3738 | 0.3738 | 0.3738 | 0.0 | 1.61 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0014966 | 0.0014966 | 0.0014966 | 0.0 | 0.01 Other | | 0.9766 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536380 -215.08502 -215.08502 -14.928776 2.7192402 33.812785 -81.318353 -215.08502 0 1536400 -215.08547 -215.08547 -8.845947 -10.495096 -12.722919 -3.3198268 -215.08547 0 1536500 -215.08558 -215.08558 0.48173881 0.80256045 0.21361467 0.42904129 -215.08558 0 1536600 -215.08559 -215.08559 -0.010286277 -0.044189478 -0.26746186 0.2807925 -215.08559 0 1536700 -215.08559 -215.08559 0.026827083 0.069268396 0.026182366 -0.014969514 -215.08559 0 1536800 -215.08559 -215.08559 8.2309009e-05 -0.0004213683 0.00031901432 0.00034928101 -215.08559 0 1536900 -215.08559 -215.08559 3.8310898e-06 2.6448723e-06 2.8981685e-06 5.9502287e-06 -215.08559 0 1537000 -215.08559 -215.08559 -5.1808602e-08 -6.1989796e-08 -5.0488905e-08 -4.2947104e-08 -215.08559 0 1537023 -215.08559 -215.08559 2.9133002e-09 -4.2557e-09 -3.9149539e-09 1.6910555e-08 -215.08559 0 Loop time of 26.9817 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.085023757 -215.085589046 -215.085589046 Force two-norm initial, final = 0.279594 6.91074e-11 Force max component initial, final = 0.253169 5.26542e-11 Final line search alpha, max atom move = 1 5.26542e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.668 | 24.668 | 24.668 | 0.0 | 91.42 Neigh | 0.95113 | 0.95113 | 0.95113 | 0.0 | 3.53 Comm | 0.40963 | 0.40963 | 0.40963 | 0.0 | 1.52 Output | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.00 Modify | 0.0018303 | 0.0018303 | 0.0018303 | 0.0 | 0.01 Other | | 0.9511 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537023 -215.03866 -215.03866 20.340892 -85.083077 34.083978 112.02177 -215.03866 0 1537100 -215.03971 -215.03971 0.44427984 1.1514461 -1.3880846 1.569478 -215.03971 0 1537200 -215.03972 -215.03972 0.57501261 0.2855051 1.4334097 0.0061230112 -215.03972 0 1537300 -215.03973 -215.03973 0.61620445 -0.23886663 1.453095 0.63438498 -215.03973 0 1537400 -215.03973 -215.03973 0.24795573 0.1912632 0.52386879 0.028735189 -215.03973 0 1537500 -215.03973 -215.03973 -0.41965044 -0.63585585 -0.026697006 -0.59639846 -215.03973 0 1537600 -215.03973 -215.03973 -0.029349499 -0.016738501 -0.04332049 -0.027989507 -215.03973 0 1537700 -215.03973 -215.03973 -0.0079546523 -0.046634029 -0.0082058667 0.030975939 -215.03973 0 1537800 -215.03973 -215.03973 0.0014347884 0.00270179 0.00084539884 0.0007571765 -215.03973 0 1537900 -215.03973 -215.03973 -4.6429493e-07 1.1172767e-05 -1.0960061e-05 -1.6055912e-06 -215.03973 0 1538000 -215.03973 -215.03973 -1.684086e-09 -3.7167385e-09 -1.1412051e-09 -1.9431455e-10 -215.03973 0 1538086 -215.03973 -215.03973 -3.3417094e-09 -7.2958462e-09 8.5269756e-10 -3.5819797e-09 -215.03973 0 Loop time of 43.7989 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.03866286 -215.03972981 -215.03972981 Force two-norm initial, final = 0.456701 2.64944e-11 Force max component initial, final = 0.348723 2.27228e-11 Final line search alpha, max atom move = 1 2.27228e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.556 | 40.556 | 40.556 | 0.0 | 92.60 Neigh | 0.82803 | 0.82803 | 0.82803 | 0.0 | 1.89 Comm | 0.62282 | 0.62282 | 0.62282 | 0.0 | 1.42 Output | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.00 Modify | 0.00283 | 0.00283 | 0.00283 | 0.0 | 0.01 Other | | 1.788 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538086 -214.99291 -214.99291 20.617111 -83.148425 31.567632 113.43213 -214.99291 0 1538100 -214.99377 -214.99377 -14.066052 -19.001894 -6.6773708 -16.51889 -214.99377 0 1538200 -214.99396 -214.99396 0.06511845 -0.053530467 0.32896661 -0.080080796 -214.99396 0 1538300 -214.99396 -214.99396 0.22334965 0.17008732 0.2112918 0.28866983 -214.99396 0 1538400 -214.99396 -214.99396 -0.021541643 0.060965643 -0.095365657 -0.030224914 -214.99396 0 1538422 -214.99396 -214.99396 0.0014575953 0.012069954 0.0033834428 -0.011080611 -214.99396 0 Loop time of 14.338 on 1 procs for 336 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.992909658 -214.993963702 -214.993963702 Force two-norm initial, final = 0.454921 6.40003e-05 Force max component initial, final = 0.353161 3.75961e-05 Final line search alpha, max atom move = 1 3.75961e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.689 | 12.689 | 12.689 | 0.0 | 88.50 Neigh | 0.70683 | 0.70683 | 0.70683 | 0.0 | 4.93 Comm | 0.28693 | 0.28693 | 0.28693 | 0.0 | 2.00 Output | 0.02064 | 0.02064 | 0.02064 | 0.0 | 0.14 Modify | 0.017231 | 0.017231 | 0.017231 | 0.0 | 0.12 Other | | 0.6169 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74702 ave 74702 max 74702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74702 Ave neighs/atom = 643.983 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 : 1538422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538422 -214.95076 -214.95076 18.744639 -75.768557 27.560429 104.44205 -214.95076 0 1538500 -214.95162 -214.95162 0.3856029 0.82849433 -3.6130378 3.9413522 -214.95162 0 1538600 -214.95164 -214.95164 0.039503157 -0.69449243 -0.0079108905 0.82091279 -214.95164 0 1538700 -214.95164 -214.95164 -0.11719275 -0.21261526 -0.54449516 0.40553216 -214.95164 0 1538800 -214.95165 -214.95165 -1.0817977 -0.80003536 -1.6036929 -0.84166492 -214.95165 0 1538900 -214.95165 -214.95165 -0.0043929176 4.8997153e-06 -0.03904866 0.025865007 -214.95165 0 1539000 -214.95165 -214.95165 -0.0029671936 -0.00092857147 -0.0033742235 -0.0045987858 -214.95165 0 1539100 -214.95165 -214.95165 -1.696134e-07 -1.7524575e-06 -1.4046962e-06 2.6483135e-06 -214.95165 0 1539125 -214.95165 -214.95165 2.0719013e-06 1.004195e-06 1.0528072e-06 4.1587016e-06 -214.95165 0 Loop time of 29.5042 on 1 procs for 703 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.950759376 -214.951646932 -214.951646932 Force two-norm initial, final = 0.416585 2.10299e-08 Force max component initial, final = 0.325217 1.29478e-08 Final line search alpha, max atom move = 1 1.29478e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.397 | 26.397 | 26.397 | 0.0 | 89.47 Neigh | 1.1907 | 1.1907 | 1.1907 | 0.0 | 4.04 Comm | 0.36102 | 0.36102 | 0.36102 | 0.0 | 1.22 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.0019929 | 0.0019929 | 0.0019929 | 0.0 | 0.01 Other | | 1.553 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74682 ave 74682 max 74682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74682 Ave neighs/atom = 643.81 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539125 -214.91482 -214.91482 16.107385 -63.800477 22.397184 89.72545 -214.91482 0 1539200 -214.91545 -214.91545 -0.3958167 -0.72980772 -0.24922979 -0.2084126 -214.91545 0 1539300 -214.91547 -214.91547 0.022592541 0.023859903 0.022225092 0.021692628 -214.91547 0 1539400 -214.91547 -214.91547 -0.059824938 -0.015987985 -0.10308951 -0.060397314 -214.91547 0 1539500 -214.91547 -214.91547 0.00036039717 -0.0010127738 8.870351e-05 0.0020052618 -214.91547 0 1539600 -214.91547 -214.91547 -0.0014273357 0.0014265755 -0.0023379417 -0.0033706411 -214.91547 0 1539700 -214.91547 -214.91547 -0.0004540436 -6.2327282e-05 -0.0019119082 0.0006121047 -214.91547 0 1539800 -214.91547 -214.91547 2.2238054e-05 -5.834441e-05 1.0727585e-05 0.00011433099 -214.91547 0 1539831 -214.91547 -214.91547 -4.2250432e-09 1.7809103e-06 4.9203344e-07 -2.2856189e-06 -214.91547 0 Loop time of 29.1483 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 = -214.914820628 -214.915465847 -214.915465847 Force two-norm initial, final = 0.354812 8.34781e-08 Force max component initial, final = 0.279428 1.69179e-08 Final line search alpha, max atom move = 0.5 8.45897e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.866 | 26.866 | 26.866 | 0.0 | 92.17 Neigh | 0.69653 | 0.69653 | 0.69653 | 0.0 | 2.39 Comm | 0.41623 | 0.41623 | 0.41623 | 0.0 | 1.43 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.0018468 | 0.0018468 | 0.0018468 | 0.0 | 0.01 Other | | 1.168 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74566 ave 74566 max 74566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74566 Ave neighs/atom = 642.81 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539831 -214.88707 -214.88707 12.515021 -49.150778 16.979035 69.716807 -214.88707 0 1539900 -214.88745 -214.88745 -1.0759973 -1.6927128 -1.9711758 0.43589661 -214.88745 0 1540000 -214.88746 -214.88746 -0.32536999 -0.79903318 -0.26238972 0.085312922 -214.88746 0 1540100 -214.88746 -214.88746 -0.070035891 -0.36212818 0.15370965 -0.0016891457 -214.88746 0 1540200 -214.88746 -214.88746 -0.12561469 0.15197863 -0.61870464 0.089881949 -214.88746 0 1540300 -214.88746 -214.88746 0.00026387878 0.0053539925 -0.0053556932 0.00079333701 -214.88746 0 1540400 -214.88746 -214.88746 0.003870102 0.0034569445 0.0012016065 0.006951755 -214.88746 0 1540500 -214.88746 -214.88746 1.3978899e-05 -5.2332383e-06 4.3289754e-05 3.8801813e-06 -214.88746 0 1540571 -214.88746 -214.88746 -6.8335633e-08 6.8167248e-06 -6.6608408e-06 -3.6089084e-07 -214.88746 0 Loop time of 30.3618 on 1 procs for 740 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.887073922 -214.887460073 -214.887460073 Force two-norm initial, final = 0.274702 3.72947e-08 Force max component initial, final = 0.217141 2.1237e-08 Final line search alpha, max atom move = 1 2.1237e-08 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.953 | 27.953 | 27.953 | 0.0 | 92.07 Neigh | 0.48423 | 0.48423 | 0.48423 | 0.0 | 1.59 Comm | 0.49656 | 0.49656 | 0.49656 | 0.0 | 1.64 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.0020061 | 0.0020061 | 0.0020061 | 0.0 | 0.01 Other | | 1.426 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 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 : 1540571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540571 -214.86887 -214.86887 7.8590282 -32.882063 11.055197 45.403951 -214.86887 0 1540600 -214.86901 -214.86901 -0.66170009 2.1155252 0.53691232 -4.6375378 -214.86901 0 1540700 -214.86903 -214.86903 -0.36416398 -0.46575669 -0.36567914 -0.2610561 -214.86903 0 1540800 -214.86903 -214.86903 0.42629447 0.40102888 0.24768155 0.63017296 -214.86903 0 1540900 -214.86903 -214.86903 -0.021396156 -0.003068622 -0.044736017 -0.016383829 -214.86903 0 1541000 -214.86903 -214.86903 -0.015495259 -0.016787829 -0.012347106 -0.017350841 -214.86903 0 1541100 -214.86903 -214.86903 -0.0002009439 -0.00045017822 -0.00033832269 0.0001856692 -214.86903 0 1541200 -214.86903 -214.86903 1.6009535e-06 9.1345433e-07 2.205926e-06 1.6834801e-06 -214.86903 0 1541300 -214.86903 -214.86903 -3.1092658e-09 1.0733653e-11 2.9416718e-09 -1.2280203e-08 -214.86903 0 1541355 -214.86903 -214.86903 6.2546609e-09 1.5895518e-08 4.1624688e-09 -1.2940045e-09 -214.86903 0 Loop time of 32.1216 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.868866579 -214.869034609 -214.869034609 Force two-norm initial, final = 0.18051 5.23028e-11 Force max component initial, final = 0.141429 4.95213e-11 Final line search alpha, max atom move = 1 4.95213e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.836 | 29.836 | 29.836 | 0.0 | 92.89 Neigh | 0.4555 | 0.4555 | 0.4555 | 0.0 | 1.42 Comm | 0.48976 | 0.48976 | 0.48976 | 0.0 | 1.52 Output | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.00 Modify | 0.002167 | 0.002167 | 0.002167 | 0.0 | 0.01 Other | | 1.337 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9595 ave 9595 max 9595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 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 : 1541355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541355 -214.86102 -214.86102 3.2899268 -14.339414 4.5240245 19.68517 -214.86102 0 1541400 -214.86105 -214.86105 -0.14195372 0.29360346 -0.40737446 -0.31209016 -214.86105 0 1541500 -214.86105 -214.86105 0.66691949 0.74651434 0.31052121 0.94372292 -214.86105 0 1541600 -214.86105 -214.86105 0.021588736 -0.18780856 0.07808887 0.1744859 -214.86105 0 1541700 -214.86106 -214.86106 -0.009330411 -0.13013194 0.1828461 -0.080705395 -214.86106 0 1541800 -214.86106 -214.86106 0.011398121 0.0092250626 -0.0028386368 0.027807938 -214.86106 0 1541886 -214.86106 -214.86106 6.2985708e-05 1.6229949e-05 9.6465813e-05 7.6261363e-05 -214.86106 0 Loop time of 21.5485 on 1 procs for 531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.861020488 -214.861055554 -214.861055554 Force two-norm initial, final = 0.078375 6.72129e-07 Force max component initial, final = 0.0613209 3.00499e-07 Final line search alpha, max atom move = 1 3.00499e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.942 | 19.942 | 19.942 | 0.0 | 92.55 Neigh | 0.11772 | 0.11772 | 0.11772 | 0.0 | 0.55 Comm | 0.37498 | 0.37498 | 0.37498 | 0.0 | 1.74 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0014501 | 0.0014501 | 0.0014501 | 0.0 | 0.01 Other | | 1.112 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9584 ave 9584 max 9584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541886 -214.86386 -214.86386 -1.2572455 4.6049381 -1.4444562 -6.9322185 -214.86386 0 1541900 -214.86387 -214.86387 0.31982753 -0.86738844 0.50761363 1.3192574 -214.86387 0 1542000 -214.86387 -214.86387 -0.23770914 -0.36531862 0.063277499 -0.41108629 -214.86387 0 1542100 -214.86387 -214.86387 0.1139584 0.12410282 0.12796683 0.089805547 -214.86387 0 1542200 -214.86387 -214.86387 0.12590593 0.10991077 -0.046227893 0.31403493 -214.86387 0 1542300 -214.86387 -214.86387 0.0029936983 0.028416224 -0.037035013 0.017599884 -214.86387 0 1542400 -214.86387 -214.86387 5.5485676e-05 0.00014858427 -0.00027928646 0.00029715921 -214.86387 0 1542500 -214.86387 -214.86387 0.00040895794 -5.411619e-05 0.00059839007 0.00068259993 -214.86387 0 1542567 -214.86387 -214.86387 -2.0381461e-06 1.6595013e-06 4.4564594e-06 -1.2230399e-05 -214.86387 0 Loop time of 27.4677 on 1 procs for 681 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.863862723 -214.863870834 -214.863870834 Force two-norm initial, final = 0.0271408 7.61614e-08 Force max component initial, final = 0.021595 3.80999e-08 Final line search alpha, max atom move = 1 3.80999e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.786 | 25.786 | 25.786 | 0.0 | 93.88 Neigh | 0.02836 | 0.02836 | 0.02836 | 0.0 | 0.10 Comm | 0.4476 | 0.4476 | 0.4476 | 0.0 | 1.63 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.0018551 | 0.0018551 | 0.0018551 | 0.0 | 0.01 Other | | 1.203 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9573 ave 9573 max 9573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 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 : 1542567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542567 -214.87728 -214.87728 -6.1505022 23.055419 -8.0649133 -33.442013 -214.87728 0 1542600 -214.87736 -214.87736 -0.34640795 -0.34006644 -0.73011801 0.030960605 -214.87736 0 1542700 -214.87737 -214.87737 -0.15401953 -0.20687912 0.37424283 -0.6294223 -214.87737 0 1542800 -214.87737 -214.87737 -0.28366222 0.0216835 -0.47759897 -0.3950712 -214.87737 0 1542900 -214.87737 -214.87737 -0.0097359843 -0.036417245 0.0013964016 0.0058128905 -214.87737 0 1543000 -214.87737 -214.87737 -8.2986777e-05 0.00021352888 -0.00089073966 0.00042825046 -214.87737 0 1543100 -214.87737 -214.87737 -7.4327825e-07 -1.3097703e-06 -1.7136887e-07 -7.4869553e-07 -214.87737 0 1543200 -214.87737 -214.87737 9.3488014e-09 6.4577589e-09 1.0909057e-08 1.0679589e-08 -214.87737 0 1543300 -214.87737 -214.87737 -1.2237417e-09 -8.6026751e-09 4.0032116e-09 9.2823847e-10 -214.87737 0 1543301 -214.87737 -214.87737 -2.3305691e-09 -1.9026588e-09 3.9395982e-09 -9.0286466e-09 -214.87737 0 Loop time of 29.9335 on 1 procs for 734 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.8772807 -214.877372306 -214.877372306 Force two-norm initial, final = 0.130861 3.16101e-11 Force max component initial, final = 0.104176 2.81265e-11 Final line search alpha, max atom move = 1 2.81265e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.872 | 27.872 | 27.872 | 0.0 | 93.11 Neigh | 0.48062 | 0.48062 | 0.48062 | 0.0 | 1.61 Comm | 0.5024 | 0.5024 | 0.5024 | 0.0 | 1.68 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.002074 | 0.002074 | 0.002074 | 0.0 | 0.01 Other | | 1.076 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74710 ave 74710 max 74710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74710 Ave neighs/atom = 644.052 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 : 1543301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543301 -214.90067 -214.90067 -9.9539118 40.737619 -13.72123 -56.878125 -214.90067 0 1543400 -214.90093 -214.90093 0.99886201 -0.35177708 0.84008458 2.5082785 -214.90093 0 1543500 -214.90094 -214.90094 0.051007594 -0.020955625 0.27312413 -0.099145725 -214.90094 0 1543600 -214.90094 -214.90094 -0.018226512 -0.035825433 0.02352635 -0.042380452 -214.90094 0 1543663 -214.90094 -214.90094 -0.004650666 -0.0044671013 -0.0018239727 -0.007660924 -214.90094 0 Loop time of 15.6016 on 1 procs for 362 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 = -214.900671085 -214.900938101 -214.900938101 Force two-norm initial, final = 0.225225 4.35199e-05 Force max component initial, final = 0.177175 2.38654e-05 Final line search alpha, max atom move = 1 2.38654e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.503 | 14.503 | 14.503 | 0.0 | 92.96 Neigh | 0.4227 | 0.4227 | 0.4227 | 0.0 | 2.71 Comm | 0.2007 | 0.2007 | 0.2007 | 0.0 | 1.29 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.01 Other | | 0.4739 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74702 ave 74702 max 74702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74702 Ave neighs/atom = 643.983 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 : 1543663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543663 -214.93292 -214.93292 -14.331313 55.591032 -19.334913 -79.25006 -214.93292 0 1543700 -214.93339 -214.93339 -0.40529487 -0.63070904 -1.3915995 0.80642396 -214.93339 0 1543800 -214.93343 -214.93343 -0.0030791333 -0.0043134707 -0.10325971 0.098335784 -214.93343 0 1543900 -214.93343 -214.93343 -0.036878837 -0.025704682 -0.055045446 -0.029886383 -214.93343 0 1544000 -214.93343 -214.93343 -0.003434038 -0.0182891 0.0046148532 0.0033721326 -214.93343 0 1544100 -214.93343 -214.93343 0.004079485 -0.0090932978 0.014263207 0.0070685464 -214.93343 0 1544200 -214.93343 -214.93343 0.0087591784 0.014457792 0.0081489236 0.0036708198 -214.93343 0 1544300 -214.93343 -214.93343 -0.00016758752 0.00013176822 -0.00033602194 -0.00029850883 -214.93343 0 1544380 -214.93343 -214.93343 -7.1892211e-07 -5.3736711e-07 -1.8095141e-06 1.901149e-07 -214.93343 0 Loop time of 31.5135 on 1 procs for 717 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 = -214.932919445 -214.933428325 -214.933428325 Force two-norm initial, final = 0.311716 2.98039e-07 Force max component initial, final = 0.246845 5.96881e-08 Final line search alpha, max atom move = 1 5.96881e-08 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.114 | 29.114 | 29.114 | 0.0 | 92.39 Neigh | 0.62388 | 0.62388 | 0.62388 | 0.0 | 1.98 Comm | 0.4444 | 0.4444 | 0.4444 | 0.0 | 1.41 Output | 0.020738 | 0.020738 | 0.020738 | 0.0 | 0.07 Modify | 0.0020823 | 0.0020823 | 0.0020823 | 0.0 | 0.01 Other | | 1.308 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74666 ave 74666 max 74666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74666 Ave neighs/atom = 643.672 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 : 1544380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544380 -214.97237 -214.97237 -17.011381 68.134392 -24.429734 -94.738801 -214.97237 0 1544400 -214.97301 -214.97301 -10.981937 -40.569601 8.3149471 -0.69115763 -214.97301 0 1544500 -214.97311 -214.97311 -1.2270249 -0.4758363 -0.66739265 -2.5378458 -214.97311 0 1544600 -214.97312 -214.97312 0.096901051 0.34696634 0.084837275 -0.14110047 -214.97312 0 1544700 -214.97312 -214.97312 -0.023666599 0.010001927 -0.074531521 -0.0064702032 -214.97312 0 1544794 -214.97312 -214.97312 1.1002206e-05 3.0311687e-05 1.0748373e-05 -8.0534416e-06 -214.97312 0 Loop time of 19.1534 on 1 procs for 414 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 = -214.972367189 -214.973122701 -214.973122701 Force two-norm initial, final = 0.376489 1.02913e-06 Force max component initial, final = 0.295057 1.89278e-07 Final line search alpha, max atom move = 0.5 9.46388e-08 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.758 | 16.758 | 16.758 | 0.0 | 87.49 Neigh | 1.3212 | 1.3212 | 1.3212 | 0.0 | 6.90 Comm | 0.4041 | 0.4041 | 0.4041 | 0.0 | 2.11 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0014946 | 0.0014946 | 0.0014946 | 0.0 | 0.01 Other | | 0.6687 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544794 -215.01668 -215.01668 -19.275967 76.998777 -28.592438 -106.23424 -215.01668 0 1544800 -215.0173 -215.0173 -11.918831 -8.605487 -0.66162012 -26.489385 -215.0173 0 1544900 -215.01759 -215.01759 -0.78933506 -1.4884304 -1.0981496 0.21857488 -215.01759 0 1545000 -215.01764 -215.01764 -0.76328904 0.23140051 -2.3718472 -0.14942039 -215.01764 0 1545100 -215.01764 -215.01764 0.27547441 0.06068364 0.46820461 0.29753499 -215.01764 0 1545200 -215.01764 -215.01764 0.0042963539 0.0069257263 0.0061916066 -0.00022827121 -215.01764 0 1545300 -215.01764 -215.01764 0.040771353 0.036280722 0.019191761 0.066841576 -215.01764 0 1545400 -215.01764 -215.01764 -0.00010578102 -0.00096827933 0.0012350399 -0.00058410361 -215.01764 0 1545500 -215.01764 -215.01764 1.4969916e-06 1.9472562e-05 -2.8553565e-05 1.3571978e-05 -215.01764 0 1545600 -215.01764 -215.01764 -2.4494581e-08 -2.4918363e-08 -2.1467917e-08 -2.7097464e-08 -215.01764 0 1545700 -215.01764 -215.01764 -1.8359825e-09 -1.2417198e-08 2.1129853e-09 4.7962648e-09 -215.01764 0 1545721 -215.01764 -215.01764 5.5061593e-10 5.0269977e-09 -3.6908161e-10 -3.0060683e-09 -215.01764 0 Loop time of 41.6809 on 1 procs for 927 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 = -215.016678394 -215.01763686 -215.01763686 Force two-norm initial, final = 0.423891 3.06516e-11 Force max component initial, final = 0.330818 1.56474e-11 Final line search alpha, max atom move = 1 1.56474e-11 Iterations, force evaluations = 927 1853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.636 | 37.636 | 37.636 | 0.0 | 90.30 Neigh | 1.7295 | 1.7295 | 1.7295 | 0.0 | 4.15 Comm | 0.70281 | 0.70281 | 0.70281 | 0.0 | 1.69 Output | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.00 Modify | 0.023186 | 0.023186 | 0.023186 | 0.0 | 0.06 Other | | 1.589 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 Neighbor list builds = 140 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545721 -215.06289 -215.06289 -20.011353 81.128872 -31.943818 -109.21911 -215.06289 0 1545800 -215.06391 -215.06391 -2.1101461 -6.350246 -9.7358432 9.755651 -215.06391 0 1545900 -215.06393 -215.06393 -0.47802982 -0.17595598 -0.92110564 -0.33702786 -215.06393 0 1546000 -215.06394 -215.06394 -0.053917658 -0.14677537 0.15438479 -0.1693624 -215.06394 0 1546100 -215.06394 -215.06394 -0.54345654 -0.60362614 -0.68493965 -0.34180383 -215.06394 0 1546200 -215.06394 -215.06394 -0.00067368705 -0.010424734 0.0070933714 0.0013103013 -215.06394 0 1546300 -215.06394 -215.06394 -6.503958e-05 -4.1638578e-05 -3.7864753e-05 -0.00011561541 -215.06394 0 1546326 -215.06394 -215.06394 -2.264192e-05 0.00013279065 -0.00014156388 -5.9152533e-05 -215.06394 0 Loop time of 27.9849 on 1 procs for 605 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 = -215.062890738 -215.063938347 -215.063938347 Force two-norm initial, final = 0.44106 6.63328e-07 Force max component initial, final = 0.340066 4.40789e-07 Final line search alpha, max atom move = 1 4.40789e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.709 | 24.709 | 24.709 | 0.0 | 88.29 Neigh | 1.7807 | 1.7807 | 1.7807 | 0.0 | 6.36 Comm | 0.60827 | 0.60827 | 0.60827 | 0.0 | 2.17 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0017464 | 0.0017464 | 0.0017464 | 0.0 | 0.01 Other | | 0.8849 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 Neighbor list builds = 147 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546326 -215.10736 -215.10736 -18.952175 80.951629 -33.700652 -104.1075 -215.10736 0 1546400 -215.10831 -215.10831 -1.6673251 -2.1104055 -1.1071497 -1.7844199 -215.10831 0 1546500 -215.10833 -215.10833 -0.10378217 0.24583058 -0.10524996 -0.45192713 -215.10833 0 1546600 -215.10833 -215.10833 -0.27227849 -0.45219175 0.48003166 -0.84467537 -215.10833 0 1546700 -215.10833 -215.10833 0.18083072 0.18595091 0.14535797 0.21118327 -215.10833 0 1546800 -215.10833 -215.10833 0.021874871 0.031540733 0.066746871 -0.03266299 -215.10833 0 1546900 -215.10833 -215.10833 0.008625571 0.0058027905 0.017202358 0.002871564 -215.10833 0 1546997 -215.10833 -215.10833 -0.00042713753 -0.00049510569 -0.00047509052 -0.00031121638 -215.10833 0 Loop time of 30.2704 on 1 procs for 671 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 = -215.107357491 -215.108334885 -215.108334885 Force two-norm initial, final = 0.429334 3.27506e-06 Force max component initial, final = 0.324104 1.54061e-06 Final line search alpha, max atom move = 1 1.54061e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.195 | 27.195 | 27.195 | 0.0 | 89.84 Neigh | 1.2049 | 1.2049 | 1.2049 | 0.0 | 3.98 Comm | 0.58562 | 0.58562 | 0.58562 | 0.0 | 1.93 Output | 0.021699 | 0.021699 | 0.021699 | 0.0 | 0.07 Modify | 0.02247 | 0.02247 | 0.02247 | 0.0 | 0.07 Other | | 1.241 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546997 -215.14595 -215.14595 -16.196499 74.745367 -33.859462 -89.475402 -215.14595 0 1547000 -215.14606 -215.14606 5.7702895 -7.247052 36.512473 -11.954553 -215.14606 0 1547100 -215.14668 -215.14668 -0.37091216 2.1348424 0.12874768 -3.3763266 -215.14668 0 1547200 -215.14669 -215.14669 -0.050925174 -1.1569383 -0.1769226 1.1810854 -215.14669 0 1547300 -215.1467 -215.1467 -0.11506855 -0.14743048 -0.45969123 0.26191605 -215.1467 0 1547400 -215.1467 -215.1467 0.23836068 -0.01346633 0.66594419 0.062604164 -215.1467 0 1547500 -215.1467 -215.1467 -0.015902955 -0.008818612 -0.017344419 -0.021545835 -215.1467 0 1547600 -215.1467 -215.1467 -0.014746627 -0.023915117 -0.009809877 -0.010514886 -215.1467 0 1547700 -215.1467 -215.1467 -0.00067141642 -0.0046882682 0.0014110312 0.0012629877 -215.1467 0 1547800 -215.1467 -215.1467 1.5410843e-07 1.1281677e-06 -1.0433739e-06 3.7753156e-07 -215.1467 0 1547900 -215.1467 -215.1467 6.7088832e-08 5.1288585e-07 6.0353688e-07 -9.1515623e-07 -215.1467 0 1547902 -215.1467 -215.1467 -5.6130054e-06 -6.7634618e-06 -4.617786e-06 -5.4577683e-06 -215.1467 0 Loop time of 40.6098 on 1 procs for 905 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 = -215.145950617 -215.146696532 -215.146696532 Force two-norm initial, final = 0.382611 3.06917e-08 Force max component initial, final = 0.278515 2.10437e-08 Final line search alpha, max atom move = 1 2.10437e-08 Iterations, force evaluations = 905 1809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.651 | 36.651 | 36.651 | 0.0 | 90.25 Neigh | 1.6892 | 1.6892 | 1.6892 | 0.0 | 4.16 Comm | 0.70989 | 0.70989 | 0.70989 | 0.0 | 1.75 Output | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.00 Modify | 0.02299 | 0.02299 | 0.02299 | 0.0 | 0.06 Other | | 1.536 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 126 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547902 -215.17441 -215.17441 -11.581596 63.2022 -32.456697 -65.49029 -215.17441 0 1548000 -215.17483 -215.17483 -3.2289908 -3.8942166 -0.18034367 -5.6124121 -215.17483 0 1548100 -215.17484 -215.17484 -0.034146955 -0.041260009 -0.031382649 -0.029798209 -215.17484 0 1548200 -215.17484 -215.17484 -0.0015107716 0.0056888157 0.0038426404 -0.014063771 -215.17484 0 1548300 -215.17484 -215.17484 -0.00027538826 -9.4729748e-05 -0.00075975264 2.8317618e-05 -215.17484 0 1548400 -215.17484 -215.17484 -3.366866e-08 -5.5109242e-09 -4.3478643e-08 -5.2016413e-08 -215.17484 0 1548500 -215.17484 -215.17484 -1.5023618e-08 -8.9399853e-09 -1.5838172e-08 -2.0292697e-08 -215.17484 0 1548590 -215.17484 -215.17484 3.5016471e-10 1.5517479e-09 5.6243694e-11 -5.5749745e-10 -215.17484 0 Loop time of 29.3408 on 1 procs for 688 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 = -215.174413586 -215.174835429 -215.174835429 Force two-norm initial, final = 0.303996 5.83283e-12 Force max component initial, final = 0.203833 4.82792e-12 Final line search alpha, max atom move = 1 4.82792e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.826 | 26.826 | 26.826 | 0.0 | 91.43 Neigh | 0.47893 | 0.47893 | 0.47893 | 0.0 | 1.63 Comm | 0.5046 | 0.5046 | 0.5046 | 0.0 | 1.72 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.0020232 | 0.0020232 | 0.0020232 | 0.0 | 0.01 Other | | 1.529 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 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 : 1548590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548590 -215.18896 -215.18896 -5.8292171 45.394688 -29.363927 -33.518413 -215.18896 0 1548600 -215.18906 -215.18906 3.2885993 7.0937458 -1.2847818 4.056834 -215.18906 0 1548700 -215.18908 -215.18908 0.10270999 0.35919344 0.72046376 -0.77152723 -215.18908 0 1548800 -215.18909 -215.18909 -0.42489674 -0.054773679 -0.82731994 -0.39259661 -215.18909 0 1548900 -215.18909 -215.18909 -0.17062061 -0.25744338 -0.074411115 -0.18000733 -215.18909 0 1549000 -215.18909 -215.18909 -0.0018005367 0.0026352091 -0.011875333 0.0038385136 -215.18909 0 1549100 -215.18909 -215.18909 -8.4701335e-05 0.00018331353 -0.0008749106 0.00043749307 -215.18909 0 1549200 -215.18909 -215.18909 -1.5205117e-06 2.6193929e-07 -3.296586e-06 -1.5268884e-06 -215.18909 0 1549300 -215.18909 -215.18909 -1.5813114e-07 -2.2197191e-07 -1.1725944e-07 -1.3516206e-07 -215.18909 0 1549400 -215.18909 -215.18909 -1.6389127e-08 -2.5167178e-08 -8.6179323e-08 6.217912e-08 -215.18909 0 1549410 -215.18909 -215.18909 -2.4541303e-09 -6.9689064e-09 1.1771953e-08 -1.2165437e-08 -215.18909 0 Loop time of 33.6108 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.188957558 -215.189088096 -215.189088096 Force two-norm initial, final = 0.199364 6.00412e-11 Force max component initial, final = 0.141277 3.78634e-11 Final line search alpha, max atom move = 1 3.78634e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.264 | 31.264 | 31.264 | 0.0 | 93.02 Neigh | 0.37657 | 0.37657 | 0.37657 | 0.0 | 1.12 Comm | 0.62964 | 0.62964 | 0.62964 | 0.0 | 1.87 Output | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.00 Modify | 0.0022266 | 0.0022266 | 0.0022266 | 0.0 | 0.01 Other | | 1.338 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 31 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 : 1549410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549410 -215.18695 -215.18695 1.1967423 23.518055 -24.792228 4.8644003 -215.18695 0 1549500 -215.18697 -215.18697 0.19639739 0.71427957 0.095935275 -0.22102267 -215.18697 0 1549600 -215.18697 -215.18697 0.073615031 0.066624113 0.38089515 -0.22667417 -215.18697 0 1549700 -215.18697 -215.18697 -0.045220631 -0.096344393 -0.054975496 0.015657996 -215.18697 0 1549800 -215.18697 -215.18697 0.014609051 0.14041841 -0.078143206 -0.018448055 -215.18697 0 1549900 -215.18697 -215.18697 0.00016203574 0.0011814875 -0.0014958403 0.00080045999 -215.18697 0 1550000 -215.18697 -215.18697 1.058737e-06 -1.5574298e-05 3.4623143e-05 -1.5872634e-05 -215.18697 0 1550100 -215.18697 -215.18697 1.1589798e-06 1.0028187e-06 2.2276951e-06 2.4642548e-07 -215.18697 0 1550200 -215.18697 -215.18697 5.5959507e-08 6.49689e-08 -2.1913097e-08 1.2482272e-07 -215.18697 0 1550293 -215.18697 -215.18697 3.0896449e-09 7.7706279e-09 -6.7762859e-09 8.2745925e-09 -215.18697 0 Loop time of 35.9762 on 1 procs for 883 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.18694524 -215.186966204 -215.186966204 Force two-norm initial, final = 0.107735 4.34402e-11 Force max component initial, final = 0.0771551 2.5751e-11 Final line search alpha, max atom move = 1 2.5751e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.816 | 33.816 | 33.816 | 0.0 | 93.99 Neigh | 0.11814 | 0.11814 | 0.11814 | 0.0 | 0.33 Comm | 0.57367 | 0.57367 | 0.57367 | 0.0 | 1.59 Output | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.00 Modify | 0.0024743 | 0.0024743 | 0.0024743 | 0.0 | 0.01 Other | | 1.466 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 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 : 1550293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550293 -215.16752 -215.16752 8.4521145 -1.0623349 -19.241521 45.660199 -215.16752 0 1550300 -215.16765 -215.16765 14.911087 16.338744 32.245883 -3.8513665 -215.16765 0 1550400 -215.16771 -215.16771 -1.0905823 -1.5693858 -0.93085535 -0.77150581 -215.16771 0 1550500 -215.16771 -215.16771 -0.076662393 -0.16429519 -0.14603906 0.080347061 -215.16771 0 1550600 -215.16771 -215.16771 0.10646193 -0.12456025 0.056219281 0.38772676 -215.16771 0 1550700 -215.16771 -215.16771 -0.0058667388 -0.0062775877 -0.0048614499 -0.0064611787 -215.16771 0 1550800 -215.16771 -215.16771 -0.00057989984 -0.0010423683 -0.00013080549 -0.00056652568 -215.16771 0 1550900 -215.16771 -215.16771 -4.5083201e-06 -3.7087406e-06 -4.3416659e-06 -5.4745539e-06 -215.16771 0 1550903 -215.16771 -215.16771 3.6806218e-06 3.681915e-06 3.3443217e-06 4.0156287e-06 -215.16771 0 Loop time of 25.2111 on 1 procs for 610 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.167516869 -215.167706602 -215.167706602 Force two-norm initial, final = 0.157411 2.58007e-08 Force max component initial, final = 0.142099 1.24961e-08 Final line search alpha, max atom move = 1 1.24961e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.298 | 23.298 | 23.298 | 0.0 | 92.41 Neigh | 0.45315 | 0.45315 | 0.45315 | 0.0 | 1.80 Comm | 0.46893 | 0.46893 | 0.46893 | 0.0 | 1.86 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.00 Modify | 0.0016544 | 0.0016544 | 0.0016544 | 0.0 | 0.01 Other | | 0.9888 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 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 : 1550903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550903 -215.13182 -215.13182 15.087082 -25.150031 -13.321997 83.733274 -215.13182 0 1551000 -215.13243 -215.13243 0.44777931 -0.1681151 0.89527543 0.61617759 -215.13243 0 1551100 -215.13243 -215.13243 -0.15636405 -0.46314442 0.14246392 -0.14841166 -215.13243 0 1551200 -215.13243 -215.13243 -0.068154932 -0.32001199 -0.11226543 0.22781262 -215.13243 0 1551300 -215.13243 -215.13243 0.016993812 0.044570866 0.01135543 -0.0049448611 -215.13243 0 1551400 -215.13243 -215.13243 -0.0064216579 -0.0074353977 -0.01192293 9.3353443e-05 -215.13243 0 1551500 -215.13243 -215.13243 0.028080344 0.006762274 0.0052285066 0.072250253 -215.13243 0 1551600 -215.13243 -215.13243 0.0010486367 0.0026256107 0.0029135203 -0.002393221 -215.13243 0 1551700 -215.13243 -215.13243 1.3340325e-05 1.016774e-05 -5.9283838e-07 3.0446075e-05 -215.13243 0 1551800 -215.13243 -215.13243 1.5650517e-07 1.495328e-07 1.0033315e-07 2.1964956e-07 -215.13243 0 1551900 -215.13243 -215.13243 -1.8847696e-09 -3.8188722e-09 -1.5586155e-09 -2.7682127e-10 -215.13243 0 1551985 -215.13243 -215.13243 6.1470593e-09 3.3454298e-09 6.2858418e-09 8.8099063e-09 -215.13243 0 Loop time of 44.4938 on 1 procs for 1082 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.131823782 -215.132434147 -215.132434147 Force two-norm initial, final = 0.281074 3.52955e-11 Force max component initial, final = 0.260599 2.74149e-11 Final line search alpha, max atom move = 1 2.74149e-11 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.402 | 41.402 | 41.402 | 0.0 | 93.05 Neigh | 0.62838 | 0.62838 | 0.62838 | 0.0 | 1.41 Comm | 0.71506 | 0.71506 | 0.71506 | 0.0 | 1.61 Output | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.00 Modify | 0.023455 | 0.023455 | 0.023455 | 0.0 | 0.05 Other | | 1.724 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74934 ave 74934 max 74934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74934 Ave neighs/atom = 645.983 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 : 1551985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551985 -215.08279 -215.08279 21.820622 -46.041214 -7.0554372 118.55852 -215.08279 0 1552000 -215.08381 -215.08381 -1.5538696 -1.0848501 3.235452 -6.8122108 -215.08381 0 1552100 -215.08394 -215.08394 0.93691392 0.42704906 2.0119149 0.37177782 -215.08394 0 1552200 -215.08395 -215.08395 0.25860444 -0.28091874 0.53823423 0.51849784 -215.08395 0 1552300 -215.08395 -215.08395 0.074611286 0.093678147 0.057761375 0.072394335 -215.08395 0 1552400 -215.08395 -215.08395 -0.022062176 -0.0037818511 -0.055201779 -0.007202899 -215.08395 0 1552500 -215.08395 -215.08395 -0.00018318907 -0.00020081689 -0.00022006203 -0.00012868827 -215.08395 0 1552600 -215.08395 -215.08395 2.9614939e-07 2.3358424e-06 -8.5430714e-06 7.0956772e-06 -215.08395 0 1552700 -215.08395 -215.08395 5.6001588e-08 3.9761694e-08 7.919453e-08 4.9048541e-08 -215.08395 0 1552711 -215.08395 -215.08395 7.7106093e-08 5.8507552e-08 9.6236124e-08 7.6574601e-08 -215.08395 0 Loop time of 30.5263 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 = energy tolerance Energy initial, next-to-last, final = -215.082788484 -215.083953773 -215.083953773 Force two-norm initial, final = 0.404231 5.55571e-10 Force max component initial, final = 0.36902 2.99573e-10 Final line search alpha, max atom move = 1 2.99573e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.698 | 27.698 | 27.698 | 0.0 | 90.74 Neigh | 1.0284 | 1.0284 | 1.0284 | 0.0 | 3.37 Comm | 0.56544 | 0.56544 | 0.56544 | 0.0 | 1.85 Output | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.00 Modify | 0.001925 | 0.001925 | 0.001925 | 0.0 | 0.01 Other | | 1.231 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552711 -215.02447 -215.02447 25.867992 -62.792424 -2.0821325 142.47853 -215.02447 0 1552800 -215.02611 -215.02611 0.51986453 1.3770062 0.81935287 -0.63676551 -215.02611 0 1552900 -215.02613 -215.02613 0.74537265 0.95501013 -0.3400737 1.6211815 -215.02613 0 1553000 -215.02613 -215.02613 -0.079153788 -0.11933165 0.074621113 -0.19275083 -215.02613 0 1553100 -215.02613 -215.02613 0.11762039 0.11903396 0.12847008 0.10535713 -215.02613 0 1553200 -215.02613 -215.02613 0.0012960228 0.00075069581 0.0011022885 0.0020350842 -215.02613 0 1553300 -215.02613 -215.02613 2.9869514e-05 6.9451308e-05 4.3559146e-05 -2.3401913e-05 -215.02613 0 1553400 -215.02613 -215.02613 3.6994412e-07 -1.1419957e-07 2.809943e-08 1.1959325e-06 -215.02613 0 1553500 -215.02613 -215.02613 -1.303369e-09 -3.6153229e-09 9.1331492e-10 -1.2080991e-09 -215.02613 0 1553600 -215.02613 -215.02613 5.9997186e-10 3.992649e-09 4.8242977e-09 -7.0170312e-09 -215.02613 0 1553700 -215.02613 -215.02613 1.0190326e-10 2.2491334e-10 -4.3394351e-10 5.1473995e-10 -215.02613 0 1553800 -215.02613 -215.02613 -2.8372022e-10 8.8786747e-10 -4.2080241e-10 -1.3182257e-09 -215.02613 0 1553900 -215.02613 -215.02613 -7.1747669e-10 -1.5561313e-09 -1.4255023e-09 8.2920357e-10 -215.02613 0 1553933 -215.02613 -215.02613 1.1590829e-10 1.3673006e-10 1.1663246e-10 9.4362349e-11 -215.02613 0 Loop time of 50.2222 on 1 procs for 1222 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.024471885 -215.026126237 -215.026126237 Force two-norm initial, final = 0.493885 1.01626e-12 Force max component initial, final = 0.443536 4.25832e-13 Final line search alpha, max atom move = 1 4.25832e-13 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.452 | 46.452 | 46.452 | 0.0 | 92.49 Neigh | 0.82282 | 0.82282 | 0.82282 | 0.0 | 1.64 Comm | 0.89232 | 0.89232 | 0.89232 | 0.0 | 1.78 Output | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.00 Modify | 0.0033708 | 0.0033708 | 0.0033708 | 0.0 | 0.01 Other | | 2.051 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553933 -214.96127 -214.96127 27.963068 -73.789805 1.5611561 156.11785 -214.96127 0 1554000 -214.96317 -214.96317 -0.33807876 -3.5709815 -0.68290144 3.2396466 -214.96317 0 1554100 -214.96321 -214.96321 0.0060704946 0.029424307 0.039792734 -0.051005557 -214.96321 0 1554200 -214.96322 -214.96322 -0.1439682 -0.096154887 -0.19807875 -0.13767096 -214.96322 0 1554300 -214.96322 -214.96322 0.00076025184 -0.0015052719 0.0022784359 0.0015075915 -214.96322 0 1554400 -214.96322 -214.96322 -0.0031444181 -0.0014662386 -0.0014950569 -0.0064719587 -214.96322 0 1554500 -214.96322 -214.96322 -0.00026300949 -0.0042347071 0.00041919884 0.0030264798 -214.96322 0 1554600 -214.96322 -214.96322 -0.00011430712 0.00064408039 -0.00019884166 -0.0007881601 -214.96322 0 1554700 -214.96322 -214.96322 -6.4511875e-09 1.9722098e-06 -2.4568272e-06 4.6526387e-07 -214.96322 0 1554800 -214.96322 -214.96322 -2.7271958e-10 8.5778172e-10 -3.768066e-10 -1.2991339e-09 -214.96322 0 1554861 -214.96322 -214.96322 -1.7760238e-08 -3.7524448e-09 -3.0621034e-08 -1.8907235e-08 -214.96322 0 Loop time of 38.5375 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.961271086 -214.963215469 -214.963215469 Force two-norm initial, final = 0.547532 1.13909e-10 Force max component initial, final = 0.48608 9.53496e-11 Final line search alpha, max atom move = 1 9.53496e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.741 | 35.741 | 35.741 | 0.0 | 92.74 Neigh | 0.96035 | 0.96035 | 0.96035 | 0.0 | 2.49 Comm | 0.57953 | 0.57953 | 0.57953 | 0.0 | 1.50 Output | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.00 Modify | 0.002564 | 0.002564 | 0.002564 | 0.0 | 0.01 Other | | 1.253 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74822 ave 74822 max 74822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74822 Ave neighs/atom = 645.017 Neighbor list builds = 77 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 : 1554861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554861 -214.89733 -214.89733 29.360221 -78.26041 4.404783 161.93629 -214.89733 0 1554900 -214.89922 -214.89922 2.4162202 5.6028046 3.0375814 -1.3917254 -214.89922 0 1555000 -214.89933 -214.89933 -0.75082043 -0.09538309 -0.13752803 -2.0195502 -214.89933 0 1555100 -214.89934 -214.89934 -0.46281004 -0.65689903 -0.3070791 -0.424452 -214.89934 0 1555200 -214.89934 -214.89934 0.046730188 0.0047649868 0.16977666 -0.034351084 -214.89934 0 1555300 -214.89934 -214.89934 0.021132124 0.024867847 0.053503106 -0.014974582 -214.89934 0 1555400 -214.89934 -214.89934 0.0049475287 -0.0040515527 -0.0020168552 0.020910994 -214.89934 0 1555500 -214.89934 -214.89934 7.8159019e-05 0.00014983259 7.9573941e-05 5.0705296e-06 -214.89934 0 1555600 -214.89934 -214.89934 0.00045565714 0.00046656429 0.00045182778 0.00044857934 -214.89934 0 1555610 -214.89934 -214.89934 -3.9756331e-08 3.2566974e-07 3.8393272e-08 -4.8333201e-07 -214.89934 0 Loop time of 31.3065 on 1 procs for 749 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.897329704 -214.899339527 -214.899339527 Force two-norm initial, final = 0.570128 4.77663e-08 Force max component initial, final = 0.504293 9.39142e-09 Final line search alpha, max atom move = 1 9.39142e-09 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.331 | 28.331 | 28.331 | 0.0 | 90.50 Neigh | 1.007 | 1.007 | 1.007 | 0.0 | 3.22 Comm | 0.54419 | 0.54419 | 0.54419 | 0.0 | 1.74 Output | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.00 Modify | 0.0021043 | 0.0021043 | 0.0021043 | 0.0 | 0.01 Other | | 1.421 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555610 -214.83628 -214.83628 27.535979 -78.848837 5.8728095 155.58396 -214.83628 0 1555700 -214.83809 -214.83809 1.0465111 1.420601 4.3099017 -2.5909695 -214.83809 0 1555800 -214.83811 -214.83811 0.092574759 -0.17452644 0.02111912 0.4311316 -214.83811 0 1555900 -214.83811 -214.83811 -0.16075546 -0.064834955 -0.81012096 0.39268954 -214.83811 0 1556000 -214.83811 -214.83811 0.041988178 0.069400727 -0.019588844 0.076152652 -214.83811 0 1556100 -214.83811 -214.83811 0.0056633908 0.0079504752 -0.0033724151 0.012412112 -214.83811 0 1556200 -214.83811 -214.83811 7.0196246e-05 0.00052116914 -0.00013377032 -0.00017681009 -214.83811 0 1556300 -214.83811 -214.83811 2.2691622e-06 2.8439623e-06 2.9330212e-06 1.030503e-06 -214.83811 0 1556400 -214.83811 -214.83811 -1.6727215e-07 -2.0036052e-07 -1.5324953e-07 -1.482064e-07 -214.83811 0 1556500 -214.83811 -214.83811 -2.2380095e-08 -2.3192697e-08 -4.0414068e-08 -3.5335204e-09 -214.83811 0 1556550 -214.83811 -214.83811 -1.6045382e-09 -1.2191807e-09 -5.3435581e-09 1.7491242e-09 -214.83811 0 Loop time of 38.9111 on 1 procs for 940 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.836278365 -214.838110565 -214.838110565 Force two-norm initial, final = 0.552972 1.83932e-11 Force max component initial, final = 0.48461 1.66456e-11 Final line search alpha, max atom move = 1 1.66456e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.646 | 35.646 | 35.646 | 0.0 | 91.61 Neigh | 1.0323 | 1.0323 | 1.0323 | 0.0 | 2.65 Comm | 0.69061 | 0.69061 | 0.69061 | 0.0 | 1.77 Output | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.00 Modify | 0.0024114 | 0.0024114 | 0.0024114 | 0.0 | 0.01 Other | | 1.539 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74930 ave 74930 max 74930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74930 Ave neighs/atom = 645.948 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556550 -214.78103 -214.78103 25.511152 -72.746333 6.4222841 142.85751 -214.78103 0 1556600 -214.78249 -214.78249 -1.0391715 -1.0989348 -0.25023461 -1.768345 -214.78249 0 1556700 -214.78254 -214.78254 -0.71410626 -0.38250865 -1.6960535 -0.063756646 -214.78254 0 1556800 -214.78254 -214.78254 -0.069392481 -0.076333976 -0.086324035 -0.045519432 -214.78254 0 1556900 -214.78254 -214.78254 -0.053517689 0.057358113 -0.1608699 -0.057041276 -214.78254 0 1557000 -214.78254 -214.78254 0.010202538 0.0015806702 0.010464912 0.018562033 -214.78254 0 1557100 -214.78254 -214.78254 -0.00017076723 -0.0001714019 -0.00019401305 -0.00014688676 -214.78254 0 1557200 -214.78254 -214.78254 -5.550849e-06 3.9080263e-06 1.244417e-05 -3.3004743e-05 -214.78254 0 1557277 -214.78254 -214.78254 3.1809087e-09 -1.1905905e-06 -6.8624078e-07 1.886374e-06 -214.78254 0 Loop time of 30.0008 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.781034532 -214.782541591 -214.782541591 Force two-norm initial, final = 0.508263 7.77912e-09 Force max component initial, final = 0.445059 5.87592e-09 Final line search alpha, max atom move = 1 5.87592e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.457 | 27.457 | 27.457 | 0.0 | 91.52 Neigh | 0.65883 | 0.65883 | 0.65883 | 0.0 | 2.20 Comm | 0.55797 | 0.55797 | 0.55797 | 0.0 | 1.86 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.018306 | 0.018306 | 0.018306 | 0.0 | 0.06 Other | | 1.308 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 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 : 1557277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557277 -214.73388 -214.73388 21.647018 -63.78205 6.1016701 122.62143 -214.73388 0 1557300 -214.73485 -214.73485 -2.7718511 -5.0486402 -2.3374351 -0.9294781 -214.73485 0 1557400 -214.73497 -214.73497 -1.7872048 -1.2572416 -1.4240861 -2.6802867 -214.73497 0 1557500 -214.73497 -214.73497 0.72275984 -0.20171973 0.4458226 1.9241766 -214.73497 0 1557600 -214.73498 -214.73498 -0.026595267 0.32093587 0.20003954 -0.60076121 -214.73498 0 1557700 -214.73498 -214.73498 0.060691851 0.13832375 0.34886039 -0.30510859 -214.73498 0 1557800 -214.73498 -214.73498 0.00037973579 -0.021632133 0.018489264 0.0042820765 -214.73498 0 1557900 -214.73498 -214.73498 -0.0011695545 0.03489295 -0.053226382 0.014824769 -214.73498 0 1558000 -214.73498 -214.73498 -0.0016095779 -0.0072234163 -0.00014991979 0.0025446025 -214.73498 0 1558100 -214.73498 -214.73498 0.0043615634 0.00036769003 0.0061925731 0.006524427 -214.73498 0 1558200 -214.73498 -214.73498 -0.0039292452 -0.00090842859 -0.0047400971 -0.0061392099 -214.73498 0 1558300 -214.73498 -214.73498 0.0017416036 0.0011971337 9.6831094e-05 0.0039308458 -214.73498 0 1558400 -214.73498 -214.73498 -0.00095238638 -0.00032186346 -0.0015234025 -0.0010118931 -214.73498 0 1558500 -214.73498 -214.73498 4.6705246e-06 0.00023138891 -0.00010544261 -0.00011193472 -214.73498 0 1558600 -214.73498 -214.73498 -4.2323183e-06 0.00031325157 -0.0003598168 3.3868273e-05 -214.73498 0 1558605 -214.73498 -214.73498 7.8041523e-05 6.9814254e-05 6.3726554e-05 0.00010058376 -214.73498 0 Loop time of 54.9245 on 1 procs for 1328 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.73388113 -214.734981043 -214.734981043 Force two-norm initial, final = 0.438252 4.38523e-07 Force max component initial, final = 0.382088 3.13379e-07 Final line search alpha, max atom move = 1 3.13379e-07 Iterations, force evaluations = 1328 2656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.005 | 50.005 | 50.005 | 0.0 | 91.04 Neigh | 1.3613 | 1.3613 | 1.3613 | 0.0 | 2.48 Comm | 1.1431 | 1.1431 | 1.1431 | 0.0 | 2.08 Output | 0.021256 | 0.021256 | 0.021256 | 0.0 | 0.04 Modify | 0.023936 | 0.023936 | 0.023936 | 0.0 | 0.04 Other | | 2.37 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 115 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558605 -214.69649 -214.69649 17.074715 -51.610921 5.2688669 97.5662 -214.69649 0 1558700 -214.69718 -214.69718 0.61077195 -1.6045721 -6.5934543 10.030342 -214.69718 0 1558800 -214.69718 -214.69718 -0.045692177 -0.26276428 -0.013120085 0.13880783 -214.69718 0 1558900 -214.69718 -214.69718 -0.077562514 -0.16266029 0.3203242 -0.39035145 -214.69718 0 1559000 -214.69718 -214.69718 -0.0064669687 -0.018028504 -0.010387589 0.0090151866 -214.69718 0 1559100 -214.69718 -214.69718 0.00080800158 -0.007407858 0.0038433831 0.0059884796 -214.69718 0 1559200 -214.69718 -214.69718 0.00056849354 0.00085323272 0.00037156312 0.00048068479 -214.69718 0 1559245 -214.69718 -214.69718 0.00023210248 0.00020136866 -0.00032101339 0.00081595216 -214.69718 0 Loop time of 26.6205 on 1 procs for 640 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.696490416 -214.697182958 -214.697182958 Force two-norm initial, final = 0.350023 2.81018e-06 Force max component initial, final = 0.304065 2.54267e-06 Final line search alpha, max atom move = 1 2.54267e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.423 | 24.423 | 24.423 | 0.0 | 91.74 Neigh | 0.64947 | 0.64947 | 0.64947 | 0.0 | 2.44 Comm | 0.58142 | 0.58142 | 0.58142 | 0.0 | 2.18 Output | 0.020721 | 0.020721 | 0.020721 | 0.0 | 0.08 Modify | 0.001775 | 0.001775 | 0.001775 | 0.0 | 0.01 Other | | 0.9443 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 Neighbor list builds = 61 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 : 1559245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559245 -214.67002 -214.67002 12.211325 -36.664004 3.9359194 69.362059 -214.67002 0 1559300 -214.67036 -214.67036 1.7093868 -3.5460147 1.6943484 6.9798266 -214.67036 0 1559400 -214.67037 -214.67037 0.016301089 -0.26161307 0.64859905 -0.33808272 -214.67037 0 1559500 -214.67037 -214.67037 0.13960194 0.39030409 -0.16133918 0.18984092 -214.67037 0 1559600 -214.67037 -214.67037 0.078147754 0.23181445 -0.08700893 0.089637739 -214.67037 0 1559700 -214.67037 -214.67037 -0.0026918592 -0.0034421494 -0.0033483663 -0.0012850618 -214.67037 0 1559800 -214.67037 -214.67037 -0.00015852499 -6.2797348e-05 0.00072066581 -0.0011334434 -214.67037 0 1559866 -214.67037 -214.67037 -1.3178616e-05 -8.1093771e-05 2.242994e-05 1.9127982e-05 -214.67037 0 Loop time of 25.7257 on 1 procs for 621 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.670023534 -214.670373629 -214.670373629 Force two-norm initial, final = 0.248848 6.72492e-07 Force max component initial, final = 0.216195 2.52815e-07 Final line search alpha, max atom move = 1 2.52815e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.778 | 23.778 | 23.778 | 0.0 | 92.43 Neigh | 0.58197 | 0.58197 | 0.58197 | 0.0 | 2.26 Comm | 0.36668 | 0.36668 | 0.36668 | 0.0 | 1.43 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.022082 | 0.022082 | 0.022082 | 0.0 | 0.09 Other | | 0.9766 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559866 -214.65524 -214.65524 6.7008246 -20.752557 2.2764574 38.578573 -214.65524 0 1559900 -214.65534 -214.65534 0.83024572 1.0203368 1.2164027 0.25399763 -214.65534 0 1560000 -214.65535 -214.65535 0.013906628 0.029119179 0.0035674932 0.0090332122 -214.65535 0 1560100 -214.65535 -214.65535 0.0041917138 -0.062940447 0.12265922 -0.047143636 -214.65535 0 1560200 -214.65535 -214.65535 -0.00055650944 0.0010410872 -0.00073483195 -0.0019757836 -214.65535 0 1560300 -214.65535 -214.65535 1.2820442e-06 8.2512411e-06 6.6125075e-06 -1.1017616e-05 -214.65535 0 1560400 -214.65535 -214.65535 -5.5543914e-09 -9.561779e-09 -2.1926329e-09 -4.9087622e-09 -214.65535 0 1560500 -214.65535 -214.65535 -4.6768699e-10 -1.0951661e-10 2.3192727e-09 -3.612817e-09 -214.65535 0 1560541 -214.65535 -214.65535 -1.433401e-09 -1.484087e-10 -1.9982366e-09 -2.1535577e-09 -214.65535 0 Loop time of 27.6426 on 1 procs for 675 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.655237303 -214.655350228 -214.655350228 Force two-norm initial, final = 0.139042 1.26067e-11 Force max component initial, final = 0.120257 6.71285e-12 Final line search alpha, max atom move = 1 6.71285e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.412 | 25.412 | 25.412 | 0.0 | 91.93 Neigh | 0.3946 | 0.3946 | 0.3946 | 0.0 | 1.43 Comm | 0.45581 | 0.45581 | 0.45581 | 0.0 | 1.65 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.02211 | 0.02211 | 0.02211 | 0.0 | 0.08 Other | | 1.358 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 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 : 1560541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560541 -214.65254 -214.65254 1.2906675 -4.0242247 0.57417821 7.3220489 -214.65254 0 1560600 -214.65255 -214.65255 0.099750853 -0.095959905 0.19267178 0.20254069 -214.65255 0 1560700 -214.65255 -214.65255 -0.0078341078 0.021086805 -0.043544214 -0.0010449143 -214.65255 0 1560800 -214.65255 -214.65255 0.0023028534 0.0063865722 0.0087038845 -0.0081818964 -214.65255 0 1560900 -214.65255 -214.65255 -0.00084157036 -0.0008339747 -0.00089430469 -0.00079643168 -214.65255 0 1561000 -214.65255 -214.65255 -5.1818915e-05 -9.0618579e-05 -0.00016003062 9.5192459e-05 -214.65255 0 1561095 -214.65255 -214.65255 -1.5755263e-07 6.6897653e-07 -9.7489466e-07 -1.6673975e-07 -214.65255 0 Loop time of 22.4799 on 1 procs for 554 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.652536626 -214.652545784 -214.652545784 Force two-norm initial, final = 0.0270969 3.74848e-09 Force max component initial, final = 0.0228256 3.03913e-09 Final line search alpha, max atom move = 1 3.03913e-09 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.065 | 21.065 | 21.065 | 0.0 | 93.70 Neigh | 0.097689 | 0.097689 | 0.097689 | 0.0 | 0.43 Comm | 0.40112 | 0.40112 | 0.40112 | 0.0 | 1.78 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.0015976 | 0.0015976 | 0.0015976 | 0.0 | 0.01 Other | | 0.9145 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74950 ave 74950 max 74950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74950 Ave neighs/atom = 646.121 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 : 1561095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561095 -214.66199 -214.66199 -3.8241029 13.135487 -1.1911238 -23.416672 -214.66199 0 1561100 -214.66202 -214.66202 -6.198053 0.60529171 -14.233987 -4.9654642 -214.66202 0 1561200 -214.66204 -214.66204 -0.3162758 -0.75354412 -0.067341836 -0.12794146 -214.66204 0 1561300 -214.66204 -214.66204 -0.085323697 -0.15852229 -0.41880249 0.32135369 -214.66204 0 1561400 -214.66204 -214.66204 -0.028548458 0.010867985 -0.018537711 -0.077975648 -214.66204 0 1561426 -214.66204 -214.66204 -0.003429682 -0.0050214675 -0.0067579487 0.0014903703 -214.66204 0 Loop time of 13.5361 on 1 procs for 331 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.661989954 -214.662037172 -214.662037172 Force two-norm initial, final = 0.0853527 3.56331e-05 Force max component initial, final = 0.0729993 2.1067e-05 Final line search alpha, max atom move = 1 2.1067e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.594 | 12.594 | 12.594 | 0.0 | 93.04 Neigh | 0.16291 | 0.16291 | 0.16291 | 0.0 | 1.20 Comm | 0.19747 | 0.19747 | 0.19747 | 0.0 | 1.46 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.01 Other | | 0.5809 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 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 : 1561426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561426 -214.68335 -214.68335 -9.5176469 28.744382 -2.7549148 -54.542408 -214.68335 0 1561500 -214.68356 -214.68356 0.16987636 -0.27194532 1.2030352 -0.42146077 -214.68356 0 1561600 -214.68357 -214.68357 -0.46064962 -0.73512806 0.072048117 -0.71886892 -214.68357 0 1561700 -214.68357 -214.68357 -0.12524192 0.22393206 -0.5604106 -0.039247233 -214.68357 0 1561800 -214.68357 -214.68357 -0.00015597336 -0.017911252 0.084154816 -0.066711483 -214.68357 0 1561900 -214.68357 -214.68357 0.0062345799 0.028246612 -0.025371345 0.015828473 -214.68357 0 1561943 -214.68357 -214.68357 -0.00062846503 0.0022750666 -0.00018405835 -0.0039764033 -214.68357 0 Loop time of 21.2801 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.683345587 -214.683569332 -214.683569332 Force two-norm initial, final = 0.195545 1.51445e-05 Force max component initial, final = 0.170026 1.23963e-05 Final line search alpha, max atom move = 1 1.23963e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.7 | 19.7 | 19.7 | 0.0 | 92.57 Neigh | 0.38699 | 0.38699 | 0.38699 | 0.0 | 1.82 Comm | 0.31136 | 0.31136 | 0.31136 | 0.0 | 1.46 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.0014269 | 0.0014269 | 0.0014269 | 0.0 | 0.01 Other | | 0.88 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 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 : 1561943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561943 -214.71599 -214.71599 -14.394921 43.902808 -4.646548 -82.441022 -214.71599 0 1562000 -214.71648 -214.71648 0.4610878 0.53890405 0.84000662 0.0043527287 -214.71648 0 1562100 -214.7165 -214.7165 -0.17634632 -0.95097995 1.5456494 -1.1237084 -214.7165 0 1562200 -214.7165 -214.7165 -0.1928901 -0.06067329 -0.082085091 -0.43591192 -214.7165 0 1562300 -214.7165 -214.7165 -0.27048192 0.58049482 -0.81588256 -0.57605801 -214.7165 0 1562400 -214.7165 -214.7165 -0.0017058951 0.017762762 -0.0066251204 -0.016255327 -214.7165 0 1562500 -214.7165 -214.7165 -0.00012190637 -0.00019255313 0.00038846521 -0.0005616312 -214.7165 0 1562600 -214.7165 -214.7165 -1.9545174e-05 -3.4224851e-05 -1.1376828e-05 -1.3033843e-05 -214.7165 0 1562700 -214.7165 -214.7165 -1.3782002e-07 -3.5018875e-07 -2.6119183e-07 1.9792053e-07 -214.7165 0 1562800 -214.7165 -214.7165 7.1297583e-10 4.7533195e-09 -3.4253335e-09 8.1094142e-10 -214.7165 0 1562882 -214.7165 -214.7165 -2.6356199e-10 -9.6681083e-10 1.1424884e-10 6.1876025e-11 -214.7165 0 Loop time of 38.4101 on 1 procs for 939 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.715988084 -214.716502396 -214.716502396 Force two-norm initial, final = 0.296255 3.2654e-12 Force max component initial, final = 0.256974 3.01284e-12 Final line search alpha, max atom move = 1 3.01284e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.769 | 35.769 | 35.769 | 0.0 | 93.13 Neigh | 0.607 | 0.607 | 0.607 | 0.0 | 1.58 Comm | 0.69064 | 0.69064 | 0.69064 | 0.0 | 1.80 Output | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.00 Modify | 0.022983 | 0.022983 | 0.022983 | 0.0 | 0.06 Other | | 1.32 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74802 ave 74802 max 74802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74802 Ave neighs/atom = 644.845 Neighbor list builds = 51 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 : 1562882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562882 -214.75895 -214.75895 -19.235663 55.871002 -5.7460958 -107.8319 -214.75895 0 1562900 -214.75968 -214.75968 -5.6186837 -10.012261 -1.8973414 -4.9464482 -214.75968 0 1563000 -214.75982 -214.75982 0.93867461 1.5607981 2.8013762 -1.5461505 -214.75982 0 1563100 -214.75983 -214.75983 0.11942477 0.51979253 0.13183297 -0.2933512 -214.75983 0 1563200 -214.75983 -214.75983 -0.2670436 0.1680488 -0.16791242 -0.80126717 -214.75983 0 1563300 -214.75983 -214.75983 -0.29784666 -0.62105459 -0.38727828 0.11479289 -214.75983 0 1563400 -214.75983 -214.75983 -0.0018084817 0.0064066053 -0.0082749319 -0.0035571185 -214.75983 0 1563500 -214.75983 -214.75983 -0.00028042771 -0.00041989533 -0.0009111581 0.0004897703 -214.75983 0 1563600 -214.75983 -214.75983 -4.6857306e-07 -2.447685e-05 -1.4394218e-05 3.7465348e-05 -214.75983 0 1563700 -214.75983 -214.75983 5.6311039e-09 -7.1877503e-09 1.4324375e-08 9.7566876e-09 -214.75983 0 1563783 -214.75983 -214.75983 -3.8629987e-09 -3.294119e-09 -4.1605526e-09 -4.1343244e-09 -214.75983 0 Loop time of 37.2706 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.758948288 -214.759833273 -214.759833273 Force two-norm initial, final = 0.385155 2.59875e-11 Force max component initial, final = 0.336081 1.29663e-11 Final line search alpha, max atom move = 1 1.29663e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.102 | 34.102 | 34.102 | 0.0 | 91.50 Neigh | 0.97316 | 0.97316 | 0.97316 | 0.0 | 2.61 Comm | 0.59891 | 0.59891 | 0.59891 | 0.0 | 1.61 Output | 0.020831 | 0.020831 | 0.020831 | 0.0 | 0.06 Modify | 0.0025392 | 0.0025392 | 0.0025392 | 0.0 | 0.01 Other | | 1.573 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563783 -214.81076 -214.81076 -23.03121 65.657433 -5.8830516 -128.86801 -214.81076 0 1563800 -214.81181 -214.81181 0.19315557 1.8504857 0.94982144 -2.2208405 -214.81181 0 1563900 -214.812 -214.812 1.7646111 -0.09359592 2.7197545 2.6676746 -214.812 0 1564000 -214.81203 -214.81203 0.44034179 0.30726734 0.50986574 0.50389229 -214.81203 0 1564100 -214.81204 -214.81204 0.18228308 -0.84691779 0.96467517 0.42909186 -214.81204 0 1564200 -214.81204 -214.81204 -0.03380786 -0.030870437 -0.059217363 -0.011335781 -214.81204 0 1564300 -214.81204 -214.81204 -0.065633227 -0.080442757 -0.12873972 0.012282795 -214.81204 0 1564400 -214.81204 -214.81204 -0.0019761596 -0.0014021692 -0.0040204324 -0.00050587706 -214.81204 0 1564500 -214.81204 -214.81204 -0.0024900504 -0.0013322907 -0.0037510487 -0.0023868118 -214.81204 0 1564600 -214.81204 -214.81204 2.0457385e-07 1.9029769e-05 -2.1364641e-05 2.9485945e-06 -214.81204 0 1564700 -214.81204 -214.81204 -1.1417996e-09 4.6357828e-09 -5.237195e-10 -7.537462e-09 -214.81204 0 1564800 -214.81204 -214.81204 -5.0202414e-10 -1.3708092e-09 2.122737e-09 -2.2580003e-09 -214.81204 0 1564849 -214.81204 -214.81204 -6.7991045e-10 1.3081122e-09 -1.2043967e-09 -2.1434468e-09 -214.81204 0 Loop time of 44.1582 on 1 procs for 1066 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.810759431 -214.812040683 -214.812040683 Force two-norm initial, final = 0.458543 9.47704e-12 Force max component initial, final = 0.401583 6.68042e-12 Final line search alpha, max atom move = 1 6.68042e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.611 | 40.611 | 40.611 | 0.0 | 91.97 Neigh | 1.1991 | 1.1991 | 1.1991 | 0.0 | 2.72 Comm | 0.77602 | 0.77602 | 0.77602 | 0.0 | 1.76 Output | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.00 Modify | 0.0028696 | 0.0028696 | 0.0028696 | 0.0 | 0.01 Other | | 1.569 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 96 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 : 1564849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564849 -214.86944 -214.86944 -25.695859 72.476154 -6.0032661 -143.56046 -214.86944 0 1564900 -214.87101 -214.87101 1.0488156 -3.2834231 4.9497034 1.4801663 -214.87101 0 1565000 -214.87107 -214.87107 -0.32740006 -0.38957833 -0.65659343 0.063971563 -214.87107 0 1565100 -214.87107 -214.87107 0.26719701 0.11167993 0.29681554 0.39309556 -214.87107 0 1565200 -214.87107 -214.87107 0.045818212 0.076358861 0.034336449 0.026759326 -214.87107 0 1565300 -214.87107 -214.87107 0.003150691 -0.00019859308 0.0033491276 0.0063015384 -214.87107 0 1565400 -214.87107 -214.87107 -3.1870791e-05 0.00070967663 -0.0010166513 0.00021136228 -214.87107 0 1565445 -214.87107 -214.87107 -5.6942332e-06 -0.00015338044 9.6370421e-05 3.992732e-05 -214.87107 0 Loop time of 24.9385 on 1 procs for 596 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.869435062 -214.87106892 -214.87106892 Force two-norm initial, final = 0.509877 6.03309e-07 Force max component initial, final = 0.447288 4.7766e-07 Final line search alpha, max atom move = 1 4.7766e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.681 | 22.681 | 22.681 | 0.0 | 90.95 Neigh | 0.88525 | 0.88525 | 0.88525 | 0.0 | 3.55 Comm | 0.56551 | 0.56551 | 0.56551 | 0.0 | 2.27 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.0015476 | 0.0015476 | 0.0015476 | 0.0 | 0.01 Other | | 0.8049 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565445 -214.93232 -214.93232 -26.8569 75.289311 -4.5359361 -151.32408 -214.93232 0 1565500 -214.93412 -214.93412 -5.7337917 -4.4725131 -5.7621219 -6.96674 -214.93412 0 1565600 -214.93418 -214.93418 -0.19735869 -0.050626812 0.39852706 -0.9399763 -214.93418 0 1565700 -214.93419 -214.93419 0.4341106 -0.011357838 0.5935394 0.72015023 -214.93419 0 1565800 -214.93419 -214.93419 0.29251951 0.27551223 0.38935315 0.21269316 -214.93419 0 1565900 -214.93419 -214.93419 0.0198298 -0.024912743 0.034284872 0.050117271 -214.93419 0 1566000 -214.93419 -214.93419 0.0036221234 0.01482427 -0.039805516 0.035847617 -214.93419 0 1566100 -214.93419 -214.93419 0.032163412 0.047681031 0.059391099 -0.010581895 -214.93419 0 1566200 -214.93419 -214.93419 -0.003529067 0.0015851433 0.050475457 -0.062647802 -214.93419 0 1566300 -214.93419 -214.93419 0.0015196331 0.0020484235 0.0012184526 0.0012920233 -214.93419 0 1566400 -214.93419 -214.93419 0.00046136636 0.00019794667 0.00029113983 0.00089501258 -214.93419 0 1566408 -214.93419 -214.93419 -3.4589423e-05 -4.4896999e-05 -3.7487336e-05 -2.1383934e-05 -214.93419 0 Loop time of 40.0754 on 1 procs for 963 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.932324606 -214.934194785 -214.934194785 Force two-norm initial, final = 0.535812 2.63232e-07 Force max component initial, final = 0.471384 1.39787e-07 Final line search alpha, max atom move = 1 1.39787e-07 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.505 | 36.505 | 36.505 | 0.0 | 91.09 Neigh | 1.1994 | 1.1994 | 1.1994 | 0.0 | 2.99 Comm | 0.70056 | 0.70056 | 0.70056 | 0.0 | 1.75 Output | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.00 Modify | 0.04344 | 0.04344 | 0.04344 | 0.0 | 0.11 Other | | 1.626 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566408 -214.99615 -214.99615 -26.938911 73.110968 -2.538194 -151.38951 -214.99615 0 1566500 -214.99803 -214.99803 -0.1665073 -1.1994555 1.0186435 -0.31870989 -214.99803 0 1566600 -214.99806 -214.99806 0.71569335 1.736092 -0.70636841 1.1173564 -214.99806 0 1566700 -214.99807 -214.99807 0.079975419 -0.10436661 0.57103026 -0.22673739 -214.99807 0 1566800 -214.99807 -214.99807 0.039476026 0.024819152 0.15160819 -0.057999267 -214.99807 0 1566900 -214.99807 -214.99807 -0.058158668 0.22061903 -0.47493315 0.079838119 -214.99807 0 1567000 -214.99807 -214.99807 0.091043346 0.057948774 0.095678856 0.11950241 -214.99807 0 1567100 -214.99807 -214.99807 0.0043108536 0.039395304 -0.00086552 -0.025597223 -214.99807 0 1567200 -214.99807 -214.99807 0.0084264936 0.016233003 -0.019186996 0.028233474 -214.99807 0 1567280 -214.99807 -214.99807 6.5437061e-05 7.5121364e-05 6.1364968e-06 0.00011505332 -214.99807 0 Loop time of 36.6244 on 1 procs for 872 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.996152586 -214.998070567 -214.998070567 Force two-norm initial, final = 0.532959 4.71493e-06 Force max component initial, final = 0.471491 1.127e-06 Final line search alpha, max atom move = 1 1.127e-06 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.512 | 33.512 | 33.512 | 0.0 | 91.50 Neigh | 1.3333 | 1.3333 | 1.3333 | 0.0 | 3.64 Comm | 0.62006 | 0.62006 | 0.62006 | 0.0 | 1.69 Output | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.00 Modify | 0.0024407 | 0.0024407 | 0.0024407 | 0.0 | 0.01 Other | | 1.156 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567280 -215.05701 -215.05701 -25.669525 65.12648 0.22068708 -142.35574 -215.05701 0 1567300 -215.05851 -215.05851 -4.2904047 31.176307 -13.861745 -30.185776 -215.05851 0 1567400 -215.05875 -215.05875 3.8180015 1.325792 6.1473036 3.980909 -215.05875 0 1567500 -215.05875 -215.05875 0.052346345 0.11277598 -0.014404776 0.058667827 -215.05875 0 1567600 -215.05875 -215.05875 -0.011041576 -0.0089480048 0.0082412672 -0.032417989 -215.05875 0 1567700 -215.05875 -215.05875 -0.017831789 -0.029359232 -0.021061039 -0.0030750962 -215.05875 0 1567800 -215.05875 -215.05875 0.00017044748 6.796777e-05 0.00040345735 3.9917318e-05 -215.05875 0 1567900 -215.05875 -215.05875 -1.6098549e-06 -4.9516581e-05 -0.00016108338 0.0002057704 -215.05875 0 1568000 -215.05875 -215.05875 2.4008907e-08 -1.8518257e-06 -7.2510072e-07 2.6489531e-06 -215.05875 0 1568100 -215.05875 -215.05875 1.6094213e-10 5.8945691e-10 -1.54886e-10 4.8255485e-11 -215.05875 0 1568200 -215.05875 -215.05875 -5.5142806e-10 -3.1487671e-11 3.4343864e-10 -1.9662352e-09 -215.05875 0 1568295 -215.05875 -215.05875 -9.544381e-10 -1.3941904e-09 -2.9495205e-09 1.4803966e-09 -215.05875 0 Loop time of 41.6484 on 1 procs for 1015 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.0570091 -215.05875146 -215.05875146 Force two-norm initial, final = 0.496441 1.3279e-11 Force max component initial, final = 0.443268 9.18329e-12 Final line search alpha, max atom move = 1 9.18329e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.469 | 38.469 | 38.469 | 0.0 | 92.37 Neigh | 0.66453 | 0.66453 | 0.66453 | 0.0 | 1.60 Comm | 0.57285 | 0.57285 | 0.57285 | 0.0 | 1.38 Output | 0.04134 | 0.04134 | 0.04134 | 0.0 | 0.10 Modify | 0.0027826 | 0.0027826 | 0.0027826 | 0.0 | 0.01 Other | | 1.898 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 55 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568295 -215.11064 -215.11064 -22.511672 52.129377 4.671099 -124.33549 -215.11064 0 1568300 -215.11146 -215.11146 -19.973742 20.723917 -49.666508 -30.978635 -215.11146 0 1568400 -215.11196 -215.11196 1.0050194 2.2638487 2.3765414 -1.6253321 -215.11196 0 1568500 -215.11199 -215.11199 0.079777211 -0.28621505 0.062288998 0.46325768 -215.11199 0 1568600 -215.11199 -215.11199 0.09748887 0.18490851 0.13125875 -0.023700651 -215.11199 0 1568700 -215.11199 -215.11199 -0.1574919 0.27579715 -0.34847165 -0.39980121 -215.11199 0 1568800 -215.11199 -215.11199 -0.014862801 -0.017357415 -0.049595677 0.022364688 -215.11199 0 1568900 -215.11199 -215.11199 0.001735956 0.0046336948 0.0020320372 -0.0014578638 -215.11199 0 1569000 -215.11199 -215.11199 1.1444745e-06 -3.2701807e-06 3.60488e-06 3.0987243e-06 -215.11199 0 1569100 -215.11199 -215.11199 -1.439557e-07 -3.4424258e-07 3.1630032e-08 -1.1925455e-07 -215.11199 0 1569200 -215.11199 -215.11199 2.7393766e-07 6.8275139e-08 6.2563928e-07 1.2789857e-07 -215.11199 0 1569255 -215.11199 -215.11199 -1.4968979e-07 -2.4139141e-08 -2.6426159e-07 -1.6066863e-07 -215.11199 0 Loop time of 39.6249 on 1 procs for 960 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.110643378 -215.111991519 -215.111991519 Force two-norm initial, final = 0.428017 9.86267e-10 Force max component initial, final = 0.387085 8.22622e-10 Final line search alpha, max atom move = 1 8.22622e-10 Iterations, force evaluations = 960 1919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.437 | 36.437 | 36.437 | 0.0 | 91.96 Neigh | 0.90114 | 0.90114 | 0.90114 | 0.0 | 2.27 Comm | 0.58223 | 0.58223 | 0.58223 | 0.0 | 1.47 Output | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.00 Modify | 0.0026646 | 0.0026646 | 0.0026646 | 0.0 | 0.01 Other | | 1.701 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569255 -215.15283 -215.15283 -17.501912 34.342919 10.000438 -96.849092 -215.15283 0 1569300 -215.15361 -215.15361 1.0795931 1.4702238 1.8280643 -0.059508708 -215.15361 0 1569400 -215.15366 -215.15366 0.24680514 0.2881906 0.17699302 0.27523179 -215.15366 0 1569500 -215.15366 -215.15366 0.30344422 0.063655732 0.51463424 0.33204267 -215.15366 0 1569600 -215.15366 -215.15366 0.028831932 0.043965159 -0.038530418 0.081061055 -215.15366 0 1569700 -215.15366 -215.15366 -0.0058275847 -0.0056349398 -0.010979124 -0.00086869044 -215.15366 0 1569800 -215.15366 -215.15366 0.00447192 0.0093115301 -0.0045708646 0.0086750945 -215.15366 0 1569900 -215.15366 -215.15366 -0.00013141204 -0.00043951995 -0.00013063774 0.00017592158 -215.15366 0 1570000 -215.15366 -215.15366 -1.467292e-08 -2.8992365e-07 -1.0897291e-07 3.5487779e-07 -215.15366 0 1570100 -215.15366 -215.15366 2.4142352e-09 -3.6875373e-10 9.3899212e-10 6.6724672e-09 -215.15366 0 1570115 -215.15366 -215.15366 3.7260141e-09 -7.2370046e-09 -2.072526e-09 2.0487573e-08 -215.15366 0 Loop time of 35.3357 on 1 procs for 860 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.152830227 -215.153662478 -215.153662478 Force two-norm initial, final = 0.327855 6.81712e-11 Force max component initial, final = 0.301467 6.37829e-11 Final line search alpha, max atom move = 1 6.37829e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.459 | 32.459 | 32.459 | 0.0 | 91.86 Neigh | 0.55289 | 0.55289 | 0.55289 | 0.0 | 1.56 Comm | 0.68949 | 0.68949 | 0.68949 | 0.0 | 1.95 Output | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.00 Modify | 0.022675 | 0.022675 | 0.022675 | 0.0 | 0.06 Other | | 1.611 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74930 ave 74930 max 74930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74930 Ave neighs/atom = 645.948 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570115 -215.18006 -215.18006 -11.122256 12.087161 16.169442 -61.62337 -215.18006 0 1570200 -215.1804 -215.1804 -2.1373027 -5.5734634 0.21389956 -1.0523444 -215.1804 0 1570300 -215.18041 -215.18041 -0.047559752 -0.046766312 -0.061536763 -0.034376181 -215.18041 0 1570400 -215.18041 -215.18041 -0.11929288 -0.17129693 -0.12493427 -0.06164744 -215.18041 0 1570500 -215.18041 -215.18041 -0.00027516426 -0.00024460063 -0.00019003086 -0.00039086129 -215.18041 0 1570600 -215.18041 -215.18041 -6.3843708e-08 -1.9150039e-07 3.881634e-08 -3.8847077e-08 -215.18041 0 1570640 -215.18041 -215.18041 1.7592396e-09 9.2507838e-09 -2.8036688e-09 -1.1693964e-09 -215.18041 0 Loop time of 21.8838 on 1 procs for 525 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.180062765 -215.180411256 -215.180411256 Force two-norm initial, final = 0.206185 6.19313e-11 Force max component initial, final = 0.191796 2.8788e-11 Final line search alpha, max atom move = 1 2.8788e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.905 | 19.905 | 19.905 | 0.0 | 90.96 Neigh | 0.66563 | 0.66563 | 0.66563 | 0.0 | 3.04 Comm | 0.36383 | 0.36383 | 0.36383 | 0.0 | 1.66 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0014436 | 0.0014436 | 0.0014436 | 0.0 | 0.01 Other | | 0.9475 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570640 -215.19023 -215.19023 -4.0738909 -11.977532 22.169554 -22.413694 -215.19023 0 1570700 -215.19029 -215.19029 0.26736497 1.5063838 -0.33485869 -0.36943023 -215.19029 0 1570800 -215.19029 -215.19029 0.024262291 -0.012300935 0.0294207 0.055667109 -215.19029 0 1570900 -215.19029 -215.19029 -0.0054233472 -0.0074154577 -0.0027344206 -0.0061201633 -215.19029 0 1571000 -215.19029 -215.19029 -5.7370747e-05 -6.0372408e-05 -5.7284885e-05 -5.4454948e-05 -215.19029 0 1571100 -215.19029 -215.19029 -3.3489082e-07 -2.572968e-07 -1.2083628e-07 -6.2653938e-07 -215.19029 0 1571200 -215.19029 -215.19029 5.4074217e-09 3.7595901e-09 6.0307908e-09 6.4318842e-09 -215.19029 0 1571300 -215.19029 -215.19029 5.7225085e-10 4.0658579e-10 8.3674653e-10 4.7342022e-10 -215.19029 0 1571348 -215.19029 -215.19029 4.9244647e-10 6.7707663e-10 1.6654737e-10 6.337154e-10 -215.19029 0 Loop time of 28.8363 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 = -215.190231243 -215.190291058 -215.190291058 Force two-norm initial, final = 0.106338 3.51103e-12 Force max component initial, final = 0.069755 2.10722e-12 Final line search alpha, max atom move = 1 2.10722e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.112 | 27.112 | 27.112 | 0.0 | 94.02 Neigh | 0.25598 | 0.25598 | 0.25598 | 0.0 | 0.89 Comm | 0.35489 | 0.35489 | 0.35489 | 0.0 | 1.23 Output | 0.020805 | 0.020805 | 0.020805 | 0.0 | 0.07 Modify | 0.0019336 | 0.0019336 | 0.0019336 | 0.0 | 0.01 Other | | 1.09 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 1571348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571348 -215.18316 -215.18316 2.9546967 -35.663872 27.673483 16.854479 -215.18316 0 1571400 -215.18321 -215.18321 -0.92734149 -1.3806135 -1.6633217 0.2619108 -215.18321 0 1571500 -215.18321 -215.18321 -0.16986486 0.60093975 -0.14419221 -0.96634211 -215.18321 0 1571600 -215.18321 -215.18321 0.14587566 0.033302516 0.14613692 0.25818756 -215.18321 0 1571700 -215.18321 -215.18321 -0.099975406 -0.045114543 -0.20012214 -0.054689538 -215.18321 0 1571800 -215.18321 -215.18321 -0.046389616 -0.042636613 -0.0079825526 -0.088549682 -215.18321 0 1571900 -215.18321 -215.18321 0.0018694977 0.0037701142 -0.008693913 0.010532292 -215.18321 0 1572000 -215.18321 -215.18321 0.0010936753 0.0015551703 0.00036525983 0.0013605957 -215.18321 0 1572007 -215.18321 -215.18321 -0.001203749 0.0019599546 -0.0020251913 -0.0035460102 -215.18321 0 Loop time of 26.7863 on 1 procs for 659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.183163211 -215.183213708 -215.183213708 Force two-norm initial, final = 0.150573 1.44993e-05 Force max component initial, final = 0.110989 1.10351e-05 Final line search alpha, max atom move = 1 1.10351e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.328 | 25.328 | 25.328 | 0.0 | 94.55 Neigh | 0.17071 | 0.17071 | 0.17071 | 0.0 | 0.64 Comm | 0.38545 | 0.38545 | 0.38545 | 0.0 | 1.44 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.0018072 | 0.0018072 | 0.0018072 | 0.0 | 0.01 Other | | 0.9004 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 1572007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572007 -215.16067 -215.16067 9.2891285 -56.765858 31.863174 52.770069 -215.16067 0 1572100 -215.16094 -215.16094 -1.1482037 -1.8204339 -1.8661837 0.24200652 -215.16094 0 1572200 -215.16095 -215.16095 0.22809743 0.42573739 0.81950997 -0.56095508 -215.16095 0 1572300 -215.16095 -215.16095 -0.12210792 0.92549682 -0.6442137 -0.64760689 -215.16095 0 1572400 -215.16095 -215.16095 -0.0011572921 -0.020621399 -0.017026793 0.034176315 -215.16095 0 1572500 -215.16095 -215.16095 -0.002478526 -0.0049043547 -0.0035410195 0.0010097962 -215.16095 0 1572595 -215.16095 -215.16095 5.966661e-05 0.00035312993 0.0001949271 -0.0003690572 -215.16095 0 Loop time of 24.2001 on 1 procs for 588 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.160669901 -215.160950631 -215.160950631 Force two-norm initial, final = 0.26331 1.72647e-06 Force max component initial, final = 0.176663 1.14845e-06 Final line search alpha, max atom move = 1 1.14845e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.548 | 22.548 | 22.548 | 0.0 | 93.17 Neigh | 0.38908 | 0.38908 | 0.38908 | 0.0 | 1.61 Comm | 0.39305 | 0.39305 | 0.39305 | 0.0 | 1.62 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0016565 | 0.0016565 | 0.0016565 | 0.0 | 0.01 Other | | 0.8679 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 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 : 1572595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572595 -215.12609 -215.12609 14.637325 -72.279343 34.26091 81.930408 -215.12609 0 1572600 -215.1265 -215.1265 -7.4318106 2.7323935 -15.795196 -9.2326291 -215.1265 0 1572700 -215.1267 -215.1267 0.36097108 0.0024550203 1.4177091 -0.33725091 -215.1267 0 1572800 -215.12671 -215.12671 -0.028084503 -1.0846714 0.56246861 0.43794926 -215.12671 0 1572900 -215.12671 -215.12671 -0.032576446 0.12842645 -0.015600529 -0.21055526 -215.12671 0 1573000 -215.12671 -215.12671 -0.0086161622 0.1091131 -0.011883481 -0.12307811 -215.12671 0 1573100 -215.12671 -215.12671 0.0022362081 0.00030364208 0.0013952966 0.0050096856 -215.12671 0 1573200 -215.12671 -215.12671 0.0014836296 -0.0032337487 0.010102365 -0.002417728 -215.12671 0 1573300 -215.12671 -215.12671 1.0260857e-06 9.8037529e-06 -4.7649132e-06 -1.9605827e-06 -215.12671 0 1573400 -215.12671 -215.12671 1.5437783e-08 -6.8910125e-08 -2.5504078e-08 1.4072755e-07 -215.12671 0 1573500 -215.12671 -215.12671 9.2603655e-09 5.9548359e-09 1.4451052e-08 7.3752085e-09 -215.12671 0 1573600 -215.12671 -215.12671 7.2596831e-11 -1.6945435e-10 1.6281566e-10 2.2442918e-10 -215.12671 0 1573700 -215.12671 -215.12671 2.0269794e-11 1.466985e-10 -5.105905e-10 4.2470139e-10 -215.12671 0 1573750 -215.12671 -215.12671 5.9587595e-10 7.6300078e-10 -3.6703684e-10 1.3916639e-09 -215.12671 0 Loop time of 47.6708 on 1 procs for 1155 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.126094933 -215.126714587 -215.126714587 Force two-norm initial, final = 0.360653 5.19838e-12 Force max component initial, final = 0.254994 4.33073e-12 Final line search alpha, max atom move = 1 4.33073e-12 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.795 | 43.795 | 43.795 | 0.0 | 91.87 Neigh | 0.94815 | 0.94815 | 0.94815 | 0.0 | 1.99 Comm | 0.76099 | 0.76099 | 0.76099 | 0.0 | 1.60 Output | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.00 Modify | 0.0031624 | 0.0031624 | 0.0031624 | 0.0 | 0.01 Other | | 2.163 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 Neighbor list builds = 81 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 : 1573750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573750 -215.08364 -215.08364 18.75058 -81.621214 34.915665 102.95729 -215.08364 0 1573800 -215.08451 -215.08451 -0.47978314 -3.0769588 0.21009625 1.4275131 -215.08451 0 1573900 -215.08456 -215.08456 0.24754624 0.38482884 0.36891415 -0.011104269 -215.08456 0 1574000 -215.08456 -215.08456 0.071379111 0.13243784 0.050412418 0.031287079 -215.08456 0 1574100 -215.08456 -215.08456 0.13609509 0.060466713 0.16954684 0.17827172 -215.08456 0 1574200 -215.08456 -215.08456 0.0019982406 2.6943291e-05 0.0017535168 0.0042142618 -215.08456 0 1574267 -215.08456 -215.08456 -4.2800216e-05 0.00014729587 0.00018893404 -0.00046463056 -215.08456 0 Loop time of 21.6873 on 1 procs for 517 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.083636442 -215.084557079 -215.084557079 Force two-norm initial, final = 0.428644 1.65306e-06 Force max component initial, final = 0.320467 1.44599e-06 Final line search alpha, max atom move = 1 1.44599e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.72 | 19.72 | 19.72 | 0.0 | 90.93 Neigh | 0.7154 | 0.7154 | 0.7154 | 0.0 | 3.30 Comm | 0.33639 | 0.33639 | 0.33639 | 0.0 | 1.55 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.001436 | 0.001436 | 0.001436 | 0.0 | 0.01 Other | | 0.9142 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574267 -215.11846 -215.11846 -14.828688 2.8577739 33.113085 -80.456921 -215.11846 0 1574300 -215.11894 -215.11894 1.862176 -1.1782688 15.023358 -8.2585611 -215.11894 0 1574400 -215.11901 -215.11901 -2.8682869 -1.299616 -3.4974738 -3.8077708 -215.11901 0 1574500 -215.11901 -215.11901 -0.059715467 -0.67654184 0.17852895 0.3188665 -215.11901 0 1574600 -215.11902 -215.11902 -0.12718731 -0.095166549 -0.097307456 -0.18908794 -215.11902 0 1574700 -215.11902 -215.11902 -0.0026335542 -0.081619818 0.070382272 0.003336884 -215.11902 0 1574800 -215.11902 -215.11902 0.00012206227 0.00087678346 -0.00044450845 -6.6088196e-05 -215.11902 0 1574900 -215.11902 -215.11902 -0.0001783949 -0.0013386743 0.0012928763 -0.00048938673 -215.11902 0 1575000 -215.11902 -215.11902 6.756787e-07 6.939876e-07 6.6458804e-07 6.6846045e-07 -215.11902 0 1575100 -215.11902 -215.11902 8.6809165e-10 -2.8992851e-10 2.2554061e-09 6.3879735e-10 -215.11902 0 1575109 -215.11902 -215.11902 9.7783716e-10 2.4816212e-10 1.4533263e-09 1.232023e-09 -215.11902 0 Loop time of 34.8245 on 1 procs for 842 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.118461688 -215.119020327 -215.119020327 Force two-norm initial, final = 0.276227 8.70544e-12 Force max component initial, final = 0.250462 4.52316e-12 Final line search alpha, max atom move = 1 4.52316e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.788 | 31.788 | 31.788 | 0.0 | 91.28 Neigh | 0.88514 | 0.88514 | 0.88514 | 0.0 | 2.54 Comm | 0.60385 | 0.60385 | 0.60385 | 0.0 | 1.73 Output | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.00 Modify | 0.022672 | 0.022672 | 0.022672 | 0.0 | 0.07 Other | | 1.524 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575109 -215.07647 -215.07647 18.506048 -86.72943 41.206423 101.04115 -215.07647 0 1575200 -215.07732 -215.07732 0.62722734 2.5617344 0.10635724 -0.78640964 -215.07732 0 1575300 -215.07735 -215.07735 1.4565485 2.7908304 0.97058663 0.60822838 -215.07735 0 1575400 -215.07736 -215.07736 0.13333556 -1.0506283 0.92339687 0.52723812 -215.07736 0 1575500 -215.07736 -215.07736 -0.054015369 -0.089581304 -0.049707193 -0.022757611 -215.07736 0 1575600 -215.07736 -215.07736 -0.029174466 -0.012893254 -0.078135521 0.0035053773 -215.07736 0 1575700 -215.07736 -215.07736 0.028150349 0.033837445 0.025917718 0.024695884 -215.07736 0 1575800 -215.07736 -215.07736 0.00070567994 0.0025751942 0.00045691022 -0.00091506462 -215.07736 0 1575900 -215.07736 -215.07736 6.8012777e-05 0.00044817367 0.00027424762 -0.00051838296 -215.07736 0 1576000 -215.07736 -215.07736 1.2376295e-06 1.2470552e-06 1.1247328e-06 1.3411005e-06 -215.07736 0 1576100 -215.07736 -215.07736 -1.7023041e-08 -3.0333869e-08 -7.7355285e-08 5.6620031e-08 -215.07736 0 1576176 -215.07736 -215.07736 -1.7935775e-10 2.0797081e-09 -3.006515e-10 -2.3171298e-09 -215.07736 0 Loop time of 44.0346 on 1 procs for 1067 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.076465126 -215.077361528 -215.077361528 Force two-norm initial, final = 0.439083 1.71577e-11 Force max component initial, final = 0.31451 7.21141e-12 Final line search alpha, max atom move = 1 7.21141e-12 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.508 | 40.508 | 40.508 | 0.0 | 91.99 Neigh | 1.0259 | 1.0259 | 1.0259 | 0.0 | 2.33 Comm | 0.85622 | 0.85622 | 0.85622 | 0.0 | 1.94 Output | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.00 Modify | 0.0028889 | 0.0028889 | 0.0028889 | 0.0 | 0.01 Other | | 1.641 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74702 ave 74702 max 74702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74702 Ave neighs/atom = 643.983 Neighbor list builds = 98 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576176 -215.034 -215.034 19.064825 -84.545411 37.746054 103.99383 -215.034 0 1576200 -215.03481 -215.03481 -2.5746136 1.0760596 -5.5030679 -3.2968326 -215.03481 0 1576300 -215.0349 -215.0349 0.61069537 1.1503277 2.0630491 -1.3812907 -215.0349 0 1576400 -215.03491 -215.03491 -0.25747117 -0.68247936 -0.43611328 0.34617914 -215.03491 0 1576500 -215.03491 -215.03491 -0.44602022 0.89946487 -0.77513114 -1.4623944 -215.03491 0 1576600 -215.03492 -215.03492 -0.083076979 -0.077520321 -0.072798304 -0.098912311 -215.03492 0 1576700 -215.03492 -215.03492 1.6998158e-05 -0.0048139548 -0.0075082311 0.01237318 -215.03492 0 1576754 -215.03492 -215.03492 0.00032557615 0.003142521 0.0011781821 -0.0033439746 -215.03492 0 Loop time of 24.3438 on 1 procs for 578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.034003655 -215.034920367 -215.034920367 Force two-norm initial, final = 0.438881 2.04032e-05 Force max component initial, final = 0.32374 1.04085e-05 Final line search alpha, max atom move = 1 1.04085e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.936 | 21.936 | 21.936 | 0.0 | 90.11 Neigh | 1.1037 | 1.1037 | 1.1037 | 0.0 | 4.53 Comm | 0.40622 | 0.40622 | 0.40622 | 0.0 | 1.67 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.017821 | 0.017821 | 0.017821 | 0.0 | 0.07 Other | | 0.88 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74678 ave 74678 max 74678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74678 Ave neighs/atom = 643.776 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576754 -214.99438 -214.99438 17.67465 -77.115563 32.751235 97.388279 -214.99438 0 1576800 -214.99514 -214.99514 4.5463453 10.949981 -2.3082415 4.9972966 -214.99514 0 1576900 -214.99517 -214.99517 -0.091187205 -0.47510045 0.28122303 -0.079684197 -214.99517 0 1577000 -214.99517 -214.99517 0.27424361 0.43052337 0.30047758 0.091729894 -214.99517 0 1577100 -214.99517 -214.99517 -0.067929928 -0.11212492 0.016574307 -0.10823917 -214.99517 0 1577200 -214.99517 -214.99517 -0.00065162018 -8.5873223e-05 0.00036009143 -0.0022290787 -214.99517 0 1577300 -214.99517 -214.99517 -7.4825784e-06 -7.2261921e-06 -7.9083283e-06 -7.3132147e-06 -214.99517 0 1577400 -214.99517 -214.99517 -2.7011602e-07 -2.3474925e-07 -2.6728149e-07 -3.0831732e-07 -214.99517 0 1577500 -214.99517 -214.99517 1.0875737e-08 5.4980179e-08 2.974016e-08 -5.2093127e-08 -214.99517 0 1577541 -214.99517 -214.99517 5.9661141e-09 -2.7041572e-09 1.0284056e-08 1.0318444e-08 -214.99517 0 Loop time of 32.2481 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.994376159 -214.995167574 -214.995167574 Force two-norm initial, final = 0.405133 4.96483e-11 Force max component initial, final = 0.303215 3.21218e-11 Final line search alpha, max atom move = 1 3.21218e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.939 | 29.939 | 29.939 | 0.0 | 92.84 Neigh | 0.49715 | 0.49715 | 0.49715 | 0.0 | 1.54 Comm | 0.46394 | 0.46394 | 0.46394 | 0.0 | 1.44 Output | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.00 Modify | 0.0020947 | 0.0020947 | 0.0020947 | 0.0 | 0.01 Other | | 1.346 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74494 ave 74494 max 74494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74494 Ave neighs/atom = 642.19 Neighbor list builds = 47 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 : 1577541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577541 -214.96033 -214.96033 15.327998 -64.865012 26.680195 84.168811 -214.96033 0 1577600 -214.96089 -214.96089 0.72455167 6.9154286 -3.3245607 -1.4172129 -214.96089 0 1577700 -214.96091 -214.96091 -0.14532023 -0.1483395 -0.044710697 -0.24291051 -214.96091 0 1577800 -214.96091 -214.96091 -0.1673916 -0.17017435 -0.15929373 -0.17270673 -214.96091 0 1577900 -214.96091 -214.96091 0.61691562 0.67642326 0.61187998 0.56244362 -214.96091 0 1577983 -214.96091 -214.96091 0.010604502 0.011400521 0.016412677 0.0040003087 -214.96091 0 Loop time of 18.2696 on 1 procs for 442 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.960331838 -214.960914227 -214.960914227 Force two-norm initial, final = 0.345641 6.4913e-05 Force max component initial, final = 0.262088 5.11054e-05 Final line search alpha, max atom move = 1 5.11054e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.765 | 16.765 | 16.765 | 0.0 | 91.76 Neigh | 0.44284 | 0.44284 | 0.44284 | 0.0 | 2.42 Comm | 0.32313 | 0.32313 | 0.32313 | 0.0 | 1.77 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0011675 | 0.0011675 | 0.0011675 | 0.0 | 0.01 Other | | 0.7375 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74490 ave 74490 max 74490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74490 Ave neighs/atom = 642.155 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 : 1577983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577983 -214.93395 -214.93395 11.912398 -50.070067 20.181645 65.625616 -214.93395 0 1578000 -214.93423 -214.93423 -1.9762931 3.0431077 -4.7141409 -4.2578462 -214.93423 0 1578100 -214.93429 -214.93429 -0.97262383 0.18793733 -1.588474 -1.5173348 -214.93429 0 1578200 -214.9343 -214.9343 -0.30350875 -0.79016227 0.028524053 -0.14888804 -214.9343 0 1578300 -214.9343 -214.9343 -0.039274399 -0.068861398 -0.028502577 -0.020459221 -214.9343 0 1578400 -214.9343 -214.9343 -0.0025009249 -0.0014146253 -0.0040355073 -0.0020526422 -214.9343 0 1578500 -214.9343 -214.9343 -4.3811414e-06 -6.2147426e-05 -3.3999146e-05 8.3003147e-05 -214.9343 0 1578600 -214.9343 -214.9343 -5.0262687e-06 9.4591282e-07 -1.6641034e-06 -1.4360615e-05 -214.9343 0 1578615 -214.9343 -214.9343 2.2446346e-07 2.8850202e-07 3.1100197e-07 7.3886391e-08 -214.9343 0 Loop time of 25.8491 on 1 procs for 632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.9339454 -214.934296286 -214.934296286 Force two-norm initial, final = 0.268123 1.69273e-09 Force max component initial, final = 0.204369 9.68503e-10 Final line search alpha, max atom move = 1 9.68503e-10 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.894 | 23.894 | 23.894 | 0.0 | 92.44 Neigh | 0.40648 | 0.40648 | 0.40648 | 0.0 | 1.57 Comm | 0.4211 | 0.4211 | 0.4211 | 0.0 | 1.63 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.0016658 | 0.0016658 | 0.0016658 | 0.0 | 0.01 Other | | 1.126 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74506 ave 74506 max 74506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74506 Ave neighs/atom = 642.293 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578615 -214.91665 -214.91665 7.6990668 -32.722719 12.774777 43.045143 -214.91665 0 1578700 -214.91681 -214.91681 -0.090262667 -0.1571617 -0.063292207 -0.050334094 -214.91681 0 1578800 -214.91681 -214.91681 -0.077027966 -0.12064596 -0.14575836 0.035320423 -214.91681 0 1578900 -214.91681 -214.91681 -0.10220315 -0.024354699 -0.050971804 -0.23128295 -214.91681 0 1579000 -214.91681 -214.91681 -0.0012269313 0.0054296524 -0.0051268123 -0.0039836341 -214.91681 0 1579100 -214.91681 -214.91681 -0.01240198 -0.0063316761 -0.014020778 -0.016853485 -214.91681 0 1579200 -214.91681 -214.91681 -1.9919008e-05 -0.00020730471 0.0012661971 -0.0011186494 -214.91681 0 1579253 -214.91681 -214.91681 0.00014613835 0.0015845613 -0.000183336 -0.00096281025 -214.91681 0 Loop time of 26.1688 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.916654282 -214.916807328 -214.916807328 Force two-norm initial, final = 0.17536 5.83692e-06 Force max component initial, final = 0.134061 4.93584e-06 Final line search alpha, max atom move = 1 4.93584e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.261 | 24.261 | 24.261 | 0.0 | 92.71 Neigh | 0.38705 | 0.38705 | 0.38705 | 0.0 | 1.48 Comm | 0.48394 | 0.48394 | 0.48394 | 0.0 | 1.85 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.022182 | 0.022182 | 0.022182 | 0.0 | 0.08 Other | | 1.015 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74558 ave 74558 max 74558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74558 Ave neighs/atom = 642.741 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579253 -214.90933 -214.90933 2.992918 -14.282194 4.9941495 18.266799 -214.90933 0 1579300 -214.90936 -214.90936 0.69964641 0.92952393 0.81227885 0.35713644 -214.90936 0 1579400 -214.90936 -214.90936 0.074488059 0.27319187 0.16022908 -0.20995677 -214.90936 0 1579500 -214.90936 -214.90936 0.050953605 -0.024305362 -0.044294525 0.2214607 -214.90936 0 1579600 -214.90936 -214.90936 0.040198941 0.10151601 0.20310875 -0.18402793 -214.90936 0 1579700 -214.90936 -214.90936 0.0010835754 -0.0033821359 -0.0014146469 0.0080475089 -214.90936 0 1579800 -214.90936 -214.90936 -0.0021600999 -0.0024567311 -0.003388025 -0.00063554342 -214.90936 0 1579837 -214.90936 -214.90936 0.0013134022 0.00066028683 0.0021010886 0.0011788311 -214.90936 0 Loop time of 23.6692 on 1 procs for 584 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.90933217 -214.909363066 -214.909363066 Force two-norm initial, final = 0.0749777 8.47988e-06 Force max component initial, final = 0.0568939 6.54405e-06 Final line search alpha, max atom move = 1 6.54405e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.325 | 22.325 | 22.325 | 0.0 | 94.32 Neigh | 0.13424 | 0.13424 | 0.13424 | 0.0 | 0.57 Comm | 0.417 | 0.417 | 0.417 | 0.0 | 1.76 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0015874 | 0.0015874 | 0.0015874 | 0.0 | 0.01 Other | | 0.7906 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74554 ave 74554 max 74554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74554 Ave neighs/atom = 642.707 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 : 1579837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579837 -214.91232 -214.91232 -1.6042108 5.0379616 -2.1717994 -7.6787945 -214.91232 0 1579900 -214.91233 -214.91233 -0.028031362 -0.047301639 0.48235246 -0.51914491 -214.91233 0 1580000 -214.91233 -214.91233 0.0358463 0.036168604 0.054108771 0.017261525 -214.91233 0 1580100 -214.91233 -214.91233 -0.005111871 -0.0053674067 -0.0078463409 -0.0021218652 -214.91233 0 1580200 -214.91233 -214.91233 -0.00052783375 -0.0090881062 0.0096745981 -0.0021699932 -214.91233 0 1580300 -214.91233 -214.91233 -0.00020204496 0.00049390093 -0.00088300445 -0.00021703135 -214.91233 0 1580302 -214.91233 -214.91233 -3.4434507e-06 -1.331095e-05 -7.3888704e-06 1.0369468e-05 -214.91233 0 Loop time of 18.9102 on 1 procs for 465 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.91231791 -214.912326295 -214.912326295 Force two-norm initial, final = 0.0301333 2.07397e-07 Force max component initial, final = 0.0239169 4.14581e-08 Final line search alpha, max atom move = 1 4.14581e-08 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.795 | 17.795 | 17.795 | 0.0 | 94.10 Neigh | 0.065084 | 0.065084 | 0.065084 | 0.0 | 0.34 Comm | 0.29183 | 0.29183 | 0.29183 | 0.0 | 1.54 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0013068 | 0.0013068 | 0.0013068 | 0.0 | 0.01 Other | | 0.7568 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74570 ave 74570 max 74570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74570 Ave neighs/atom = 642.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580302 -214.92547 -214.92547 -5.9164366 24.174077 -9.7472734 -32.176113 -214.92547 0 1580400 -214.92556 -214.92556 0.020310605 0.64854923 0.084140263 -0.67175768 -214.92556 0 1580500 -214.92556 -214.92556 -0.026764879 0.16935364 0.064775955 -0.31442423 -214.92556 0 1580600 -214.92556 -214.92556 -0.059208288 -0.12842901 0.033651519 -0.082847375 -214.92556 0 1580700 -214.92556 -214.92556 0.029515896 0.10626173 -0.007891451 -0.0098225911 -214.92556 0 1580800 -214.92556 -214.92556 -0.018098438 -0.021178297 -0.02700644 -0.006110576 -214.92556 0 1580850 -214.92556 -214.92556 -0.00083697292 0.00046834016 -0.003128553 0.0001492941 -214.92556 0 Loop time of 22.3329 on 1 procs for 548 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.92546938 -214.925557172 -214.925557172 Force two-norm initial, final = 0.130741 1.02531e-05 Force max component initial, final = 0.100217 9.74433e-06 Final line search alpha, max atom move = 1 9.74433e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.008 | 21.008 | 21.008 | 0.0 | 94.07 Neigh | 0.2162 | 0.2162 | 0.2162 | 0.0 | 0.97 Comm | 0.39309 | 0.39309 | 0.39309 | 0.0 | 1.76 Output | 0.020657 | 0.020657 | 0.020657 | 0.0 | 0.09 Modify | 0.02193 | 0.02193 | 0.02193 | 0.0 | 0.10 Other | | 0.6733 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74562 ave 74562 max 74562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74562 Ave neighs/atom = 642.776 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 : 1580850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580850 -214.94813 -214.94813 -9.6877022 42.004656 -16.391917 -54.675845 -214.94813 0 1580900 -214.94837 -214.94837 -3.5114756 -0.66864033 -6.6630112 -3.2027754 -214.94837 0 1581000 -214.94838 -214.94838 0.016696534 0.14244378 0.031227847 -0.12358203 -214.94838 0 1581100 -214.94838 -214.94838 -0.052767164 -0.082239171 -0.045974163 -0.030088157 -214.94838 0 1581200 -214.94838 -214.94838 0.099814675 0.075656063 0.19159085 0.032197108 -214.94838 0 1581300 -214.94838 -214.94838 -0.00050759971 -0.00013461852 -0.0017012775 0.00031309689 -214.94838 0 1581400 -214.94838 -214.94838 -3.5431387e-05 -0.0001289498 9.3333767e-06 1.3322266e-05 -214.94838 0 1581500 -214.94838 -214.94838 -4.8225082e-08 1.0096354e-07 -2.1579898e-07 -2.9839798e-08 -214.94838 0 1581600 -214.94838 -214.94838 7.3451528e-09 4.4459857e-09 7.716916e-09 9.8725568e-09 -214.94838 0 1581700 -214.94838 -214.94838 8.3417292e-10 3.3502041e-10 1.1353238e-10 2.053966e-09 -214.94838 0 1581800 -214.94838 -214.94838 -6.450497e-10 5.4486567e-10 -6.6057492e-09 4.1257344e-09 -214.94838 0 1581889 -214.94838 -214.94838 -1.4344534e-09 -2.1980629e-09 -4.6417872e-10 -1.6411186e-09 -214.94838 0 Loop time of 42.3212 on 1 procs for 1039 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.948127975 -214.948379971 -214.948379971 Force two-norm initial, final = 0.223668 9.41612e-12 Force max component initial, final = 0.170288 6.84437e-12 Final line search alpha, max atom move = 1 6.84437e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.569 | 39.569 | 39.569 | 0.0 | 93.50 Neigh | 0.42728 | 0.42728 | 0.42728 | 0.0 | 1.01 Comm | 0.6239 | 0.6239 | 0.6239 | 0.0 | 1.47 Output | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.00 Modify | 0.0029221 | 0.0029221 | 0.0029221 | 0.0 | 0.01 Other | | 1.698 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74610 ave 74610 max 74610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74610 Ave neighs/atom = 643.19 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 : 1581889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581889 -214.97909 -214.97909 -13.857595 56.94497 -23.315269 -75.202484 -214.97909 0 1581900 -214.97946 -214.97946 4.3456078 12.955649 6.9336687 -6.8524942 -214.97946 0 1582000 -214.97956 -214.97956 0.41211137 0.93477083 -0.033298403 0.33486169 -214.97956 0 1582100 -214.97957 -214.97957 0.20711162 0.061187052 0.67736663 -0.11721882 -214.97957 0 1582200 -214.97957 -214.97957 0.019347137 0.013772034 0.02088251 0.023386867 -214.97957 0 1582300 -214.97957 -214.97957 -0.00073331018 -0.0027313677 -0.00039752562 0.00092896276 -214.97957 0 1582400 -214.97957 -214.97957 -0.0011125638 -0.0016038245 -0.0013769261 -0.00035694089 -214.97957 0 1582500 -214.97957 -214.97957 -3.0388681e-05 -1.2724065e-05 -3.7517871e-05 -4.0924106e-05 -214.97957 0 1582600 -214.97957 -214.97957 -5.1665501e-06 -8.2366528e-06 -8.2670344e-06 1.0040368e-06 -214.97957 0 1582635 -214.97957 -214.97957 -1.2595087e-07 5.2520978e-07 -5.3929814e-07 -3.6376425e-07 -214.97957 0 Loop time of 31.027 on 1 procs for 746 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.979093753 -214.979565155 -214.979565155 Force two-norm initial, final = 0.306553 2.69712e-09 Force max component initial, final = 0.234202 1.67955e-09 Final line search alpha, max atom move = 1 1.67955e-09 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.512 | 28.512 | 28.512 | 0.0 | 91.89 Neigh | 0.90316 | 0.90316 | 0.90316 | 0.0 | 2.91 Comm | 0.3616 | 0.3616 | 0.3616 | 0.0 | 1.17 Output | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.00 Modify | 0.00214 | 0.00214 | 0.00214 | 0.0 | 0.01 Other | | 1.248 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74534 ave 74534 max 74534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74534 Ave neighs/atom = 642.534 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 : 1582635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582635 -215.01657 -215.01657 -16.085732 70.392302 -28.98585 -89.663649 -215.01657 0 1582700 -215.01724 -215.01724 -0.54526561 -0.54134374 -0.65357901 -0.44087407 -215.01724 0 1582800 -215.01726 -215.01726 0.047171408 0.0087949128 -0.015023329 0.14774264 -215.01726 0 1582900 -215.01726 -215.01726 0.014940763 -0.011092278 0.05498635 0.00092821821 -215.01726 0 1583000 -215.01726 -215.01726 -0.023573017 0.04168779 -0.089925519 -0.022481322 -215.01726 0 1583100 -215.01726 -215.01726 0.0071483649 0.013603622 -0.0073007722 0.015142245 -215.01726 0 1583200 -215.01726 -215.01726 -8.3629713e-05 -0.0011382083 0.00046990697 0.00041741224 -215.01726 0 1583233 -215.01726 -215.01726 0.0013092173 0.00069813883 0.0021218197 0.0011076933 -215.01726 0 Loop time of 24.8246 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.016565229 -215.017255444 -215.017255444 Force two-norm initial, final = 0.370972 1.06952e-05 Force max component initial, final = 0.27921 6.60746e-06 Final line search alpha, max atom move = 1 6.60746e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.698 | 22.698 | 22.698 | 0.0 | 91.43 Neigh | 0.77662 | 0.77662 | 0.77662 | 0.0 | 3.13 Comm | 0.3505 | 0.3505 | 0.3505 | 0.0 | 1.41 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.00 Modify | 0.0016346 | 0.0016346 | 0.0016346 | 0.0 | 0.01 Other | | 0.9976 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74694 ave 74694 max 74694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74694 Ave neighs/atom = 643.914 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 : 1583233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583233 -215.05809 -215.05809 -17.824236 79.118769 -34.347868 -98.243607 -215.05809 0 1583300 -215.05891 -215.05891 -3.063859 -7.9339744 -2.7249567 1.4673542 -215.05891 0 1583400 -215.05894 -215.05894 -0.49870933 -0.48031836 -0.1498002 -0.86600943 -215.05894 0 1583500 -215.05894 -215.05894 0.24632983 -0.030630832 0.36609782 0.40352251 -215.05894 0 1583600 -215.05894 -215.05894 0.071525969 0.19331125 0.19183459 -0.17056794 -215.05894 0 1583700 -215.05894 -215.05894 0.009705608 0.042037019 -0.025077696 0.012157501 -215.05894 0 1583800 -215.05894 -215.05894 -0.00090390413 -0.0077176693 -0.00011839025 0.0051243472 -215.05894 0 1583900 -215.05894 -215.05894 1.713313e-05 3.5388357e-05 0.00012522114 -0.00010921011 -215.05894 0 1584000 -215.05894 -215.05894 6.8518986e-06 -4.9048553e-05 -7.1478308e-05 0.00014108256 -215.05894 0 1584100 -215.05894 -215.05894 6.5249162e-08 1.6387676e-09 -1.0557616e-06 1.2498703e-06 -215.05894 0 1584200 -215.05894 -215.05894 -6.0355783e-07 -1.2858264e-06 -7.0036659e-07 1.7551953e-07 -215.05894 0 1584300 -215.05894 -215.05894 -4.7545789e-10 -2.2120098e-08 -1.4726469e-08 3.5420193e-08 -215.05894 0 1584400 -215.05894 -215.05894 2.3147128e-10 -6.2465228e-10 3.3103069e-09 -1.9912408e-09 -215.05894 0 1584500 -215.05894 -215.05894 9.6942905e-10 9.5579241e-10 3.9061942e-10 1.5618753e-09 -215.05894 0 1584590 -215.05894 -215.05894 9.1827402e-10 -9.0838561e-11 1.3207835e-09 1.5248772e-09 -215.05894 0 Loop time of 55.6641 on 1 procs for 1357 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.058089955 -215.058938485 -215.058938485 Force two-norm initial, final = 0.41219 6.3317e-12 Force max component initial, final = 0.305892 4.74855e-12 Final line search alpha, max atom move = 1 4.74855e-12 Iterations, force evaluations = 1357 2713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.377 | 51.377 | 51.377 | 0.0 | 92.30 Neigh | 0.85031 | 0.85031 | 0.85031 | 0.0 | 1.53 Comm | 0.86047 | 0.86047 | 0.86047 | 0.0 | 1.55 Output | 0.02116 | 0.02116 | 0.02116 | 0.0 | 0.04 Modify | 0.0037513 | 0.0037513 | 0.0037513 | 0.0 | 0.01 Other | | 2.551 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584590 -215.10052 -215.10052 -18.671078 83.023605 -38.638827 -100.39801 -215.10052 0 1584600 -215.10121 -215.10121 -5.0614797 9.3597756 -9.7652853 -14.778929 -215.10121 0 1584700 -215.10141 -215.10141 0.87972545 1.6086332 0.61056327 0.41997988 -215.10141 0 1584800 -215.10142 -215.10142 0.18367081 -0.19337811 0.50737729 0.23701326 -215.10142 0 1584900 -215.10142 -215.10142 0.046155887 -0.010812258 0.11042177 0.038858154 -215.10142 0 1585000 -215.10142 -215.10142 0.019090168 0.088602958 0.014235664 -0.04556812 -215.10142 0 1585100 -215.10142 -215.10142 0.0001802006 0.0010878 -0.0034901576 0.0029429594 -215.10142 0 1585186 -215.10142 -215.10142 -9.6181134e-06 -1.4711771e-05 -8.3356725e-07 -1.3309002e-05 -215.10142 0 Loop time of 25.0227 on 1 procs for 596 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.100520424 -215.101417983 -215.101417983 Force two-norm initial, final = 0.428168 9.42725e-08 Force max component initial, final = 0.312561 4.57793e-08 Final line search alpha, max atom move = 1 4.57793e-08 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.759 | 22.759 | 22.759 | 0.0 | 90.95 Neigh | 0.85379 | 0.85379 | 0.85379 | 0.0 | 3.41 Comm | 0.45921 | 0.45921 | 0.45921 | 0.0 | 1.84 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.00 Modify | 0.0016422 | 0.0016422 | 0.0016422 | 0.0 | 0.01 Other | | 0.9491 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585186 -215.14009 -215.14009 -16.736131 82.568609 -40.865965 -91.911035 -215.14009 0 1585200 -215.14073 -215.14073 -33.332031 -33.544113 -17.889927 -48.562053 -215.14073 0 1585300 -215.14087 -215.14087 -0.9142639 -3.30776 -2.5693528 3.1343211 -215.14087 0 1585400 -215.14087 -215.14087 -0.044072141 0.00065895581 -0.11232322 -0.02055216 -215.14087 0 1585500 -215.14087 -215.14087 -0.015022879 -0.008406527 0.096804087 -0.1334662 -215.14087 0 1585600 -215.14087 -215.14087 3.0816333e-05 -0.00094079374 0.00076941644 0.0002638263 -215.14087 0 1585700 -215.14087 -215.14087 2.4355276e-07 9.2887e-08 1.8219103e-06 -1.184139e-06 -215.14087 0 1585723 -215.14087 -215.14087 1.1520491e-06 1.2435465e-06 1.1875715e-06 1.0250292e-06 -215.14087 0 Loop time of 23.1197 on 1 procs for 537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.140085526 -215.140874891 -215.140874891 Force two-norm initial, final = 0.409706 6.24901e-09 Force max component initial, final = 0.286103 3.86912e-09 Final line search alpha, max atom move = 1 3.86912e-09 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.209 | 20.209 | 20.209 | 0.0 | 87.41 Neigh | 1.278 | 1.278 | 1.278 | 0.0 | 5.53 Comm | 0.46942 | 0.46942 | 0.46942 | 0.0 | 2.03 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.038228 | 0.038228 | 0.038228 | 0.0 | 0.17 Other | | 1.124 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 Neighbor list builds = 108 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585723 -215.17259 -215.17259 -13.792835 75.711969 -41.719521 -75.370953 -215.17259 0 1585800 -215.17313 -215.17313 -3.4247912 -4.3616641 -2.8632762 -3.0494334 -215.17313 0 1585900 -215.17314 -215.17314 0.36890773 0.85460938 -0.085777805 0.33789161 -215.17314 0 1586000 -215.17314 -215.17314 0.10387713 -0.048977349 0.23212095 0.1284878 -215.17314 0 1586100 -215.17314 -215.17314 0.1047585 0.16232478 -0.23300075 0.38495148 -215.17314 0 1586200 -215.17314 -215.17314 -0.14110904 -0.21452395 -0.12124749 -0.087555685 -215.17314 0 1586300 -215.17314 -215.17314 0.0030344662 -0.0055452579 0.0048612352 0.0097874214 -215.17314 0 1586400 -215.17314 -215.17314 5.5884227e-05 0.00091493142 -0.0018832301 0.0011359514 -215.17314 0 1586500 -215.17314 -215.17314 5.1393023e-05 -4.9956146e-05 0.0009757351 -0.00077159989 -215.17314 0 1586600 -215.17314 -215.17314 -4.1442013e-08 -2.1788703e-08 -6.2090464e-08 -4.0446873e-08 -215.17314 0 1586700 -215.17314 -215.17314 -1.4093413e-09 -7.6561427e-10 -1.1188015e-09 -2.3436081e-09 -215.17314 0 1586747 -215.17314 -215.17314 1.4587631e-09 3.355303e-09 1.7765468e-09 -7.5556035e-10 -215.17314 0 Loop time of 42.1429 on 1 procs for 1024 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.172590386 -215.173143308 -215.173143308 Force two-norm initial, final = 0.360516 1.5043e-11 Force max component initial, final = 0.235652 1.04388e-11 Final line search alpha, max atom move = 1 1.04388e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.299 | 39.299 | 39.299 | 0.0 | 93.25 Neigh | 0.68921 | 0.68921 | 0.68921 | 0.0 | 1.64 Comm | 0.55152 | 0.55152 | 0.55152 | 0.0 | 1.31 Output | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.00 Modify | 0.043627 | 0.043627 | 0.043627 | 0.0 | 0.10 Other | | 1.559 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 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 : 1586747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586747 -215.19387 -215.19387 -8.5081996 63.676231 -40.376289 -48.824541 -215.19387 0 1586800 -215.19412 -215.19412 1.9545906 -0.057899947 1.6458255 4.2758461 -215.19412 0 1586900 -215.19413 -215.19413 0.051404318 -0.39620913 -0.19180505 0.74222713 -215.19413 0 1587000 -215.19413 -215.19413 0.016395452 0.010053935 0.056556551 -0.017424132 -215.19413 0 1587100 -215.19413 -215.19413 0.00057369355 -0.035475893 -0.027420528 0.064617501 -215.19413 0 1587200 -215.19413 -215.19413 -0.0034031598 -0.005985364 -0.00081989965 -0.0034042158 -215.19413 0 1587282 -215.19413 -215.19413 -3.2450858e-07 -1.675779e-06 -1.7117221e-06 2.4139754e-06 -215.19413 0 Loop time of 22.1201 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.193869666 -215.194130771 -215.194130771 Force two-norm initial, final = 0.281549 1.2461e-08 Force max component initial, final = 0.198173 7.51342e-09 Final line search alpha, max atom move = 1 7.51342e-09 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.461 | 20.461 | 20.461 | 0.0 | 92.50 Neigh | 0.4231 | 0.4231 | 0.4231 | 0.0 | 1.91 Comm | 0.2308 | 0.2308 | 0.2308 | 0.0 | 1.04 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0014787 | 0.0014787 | 0.0014787 | 0.0 | 0.01 Other | | 1.004 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 1587282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587282 -215.20037 -215.20037 -2.5430148 45.13928 -37.676017 -15.092307 -215.20037 0 1587300 -215.20042 -215.20042 -0.48355699 -0.58639907 -0.274175 -0.59009691 -215.20042 0 1587400 -215.20043 -215.20043 0.026771595 0.12739809 -0.083228928 0.036145626 -215.20043 0 1587500 -215.20043 -215.20043 0.032210246 0.28160129 -0.13897894 -0.045991611 -215.20043 0 1587600 -215.20043 -215.20043 0.073149581 0.03121321 0.13742733 0.050808208 -215.20043 0 1587700 -215.20043 -215.20043 0.029938705 -0.021689968 0.087185509 0.024320573 -215.20043 0 1587800 -215.20043 -215.20043 -0.0058480292 0.10802278 -0.095978266 -0.029588606 -215.20043 0 1587900 -215.20043 -215.20043 0.0028932323 -0.0013822839 0.0074266893 0.0026352914 -215.20043 0 1588000 -215.20043 -215.20043 -0.0018458516 -0.0027629436 -0.0012572265 -0.0015173847 -215.20043 0 1588100 -215.20043 -215.20043 -3.3149331e-05 -9.937649e-06 -5.4405225e-05 -3.5105119e-05 -215.20043 0 1588200 -215.20043 -215.20043 -8.6930491e-07 -7.0751839e-08 -8.5249223e-08 -2.4519137e-06 -215.20043 0 1588245 -215.20043 -215.20043 3.2939205e-08 5.9825144e-08 5.8641182e-08 -1.964871e-08 -215.20043 0 Loop time of 39.106 on 1 procs for 963 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.200373933 -215.200429174 -215.200429174 Force two-norm initial, final = 0.189313 2.70384e-10 Force max component initial, final = 0.140474 1.86136e-10 Final line search alpha, max atom move = 1 1.86136e-10 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.684 | 36.684 | 36.684 | 0.0 | 93.81 Neigh | 0.25274 | 0.25274 | 0.25274 | 0.0 | 0.65 Comm | 0.70608 | 0.70608 | 0.70608 | 0.0 | 1.81 Output | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.00 Modify | 0.022992 | 0.022992 | 0.022992 | 0.0 | 0.06 Other | | 1.439 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74934 ave 74934 max 74934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74934 Ave neighs/atom = 645.983 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588245 -215.1899 -215.1899 4.6348152 22.887173 -32.969545 23.986818 -215.1899 0 1588300 -215.18997 -215.18997 0.71859743 2.3801586 -1.7762095 1.5518432 -215.18997 0 1588400 -215.18997 -215.18997 0.068978692 0.022280085 0.061754777 0.12290121 -215.18997 0 1588500 -215.18997 -215.18997 -0.012762066 -0.026331902 -0.04811622 0.036161923 -215.18997 0 1588600 -215.18997 -215.18997 -0.02602211 -0.021171027 -0.014096105 -0.0427992 -215.18997 0 1588700 -215.18997 -215.18997 -0.0033725228 -0.0079637582 0.0015749432 -0.0037287533 -215.18997 0 1588800 -215.18997 -215.18997 -5.3773736e-06 -5.7191216e-07 -2.185778e-05 6.2975717e-06 -215.18997 0 1588900 -215.18997 -215.18997 1.95947e-06 -5.2128906e-06 1.4426393e-06 9.6486614e-06 -215.18997 0 1589000 -215.18997 -215.18997 -1.2474181e-08 1.37837e-08 -3.0422221e-07 2.5301597e-07 -215.18997 0 1589100 -215.18997 -215.18997 1.3403636e-08 8.6410289e-09 1.2973823e-08 1.8596057e-08 -215.18997 0 1589192 -215.18997 -215.18997 -4.4895163e-09 -6.3807646e-09 -7.0799794e-09 -7.8047951e-12 -215.18997 0 Loop time of 38.6898 on 1 procs for 947 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.189902478 -215.18997389 -215.18997389 Force two-norm initial, final = 0.146618 3.09559e-11 Force max component initial, final = 0.1026 2.20363e-11 Final line search alpha, max atom move = 1 2.20363e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.099 | 36.099 | 36.099 | 0.0 | 93.30 Neigh | 0.27707 | 0.27707 | 0.27707 | 0.0 | 0.72 Comm | 0.73602 | 0.73602 | 0.73602 | 0.0 | 1.90 Output | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.00 Modify | 0.0025952 | 0.0025952 | 0.0025952 | 0.0 | 0.01 Other | | 1.575 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 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 : 1589192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589192 -215.16213 -215.16213 12.132674 -1.8030067 -27.120113 65.321142 -215.16213 0 1589200 -215.16241 -215.16241 -16.705965 -17.050588 -4.0580709 -29.009236 -215.16241 0 1589300 -215.1625 -215.1625 -1.3985728 2.4036174 -2.1199303 -4.4794055 -215.1625 0 1589400 -215.16251 -215.16251 0.050013909 0.13048672 0.025445511 -0.005890506 -215.16251 0 1589500 -215.16251 -215.16251 0.14181175 0.062493966 0.34869779 0.014243483 -215.16251 0 1589600 -215.16251 -215.16251 -0.035160669 -0.064487439 -0.071660003 0.030665436 -215.16251 0 1589700 -215.16251 -215.16251 -0.0015629255 -0.00043719835 -0.00038198209 -0.0038695962 -215.16251 0 1589800 -215.16251 -215.16251 -8.6811525e-05 -6.6470381e-05 0.00012100468 -0.00031496887 -215.16251 0 1589900 -215.16251 -215.16251 7.381805e-07 2.000091e-05 2.3342677e-05 -4.1129045e-05 -215.16251 0 1590000 -215.16251 -215.16251 2.4420442e-08 7.4289795e-08 8.3703333e-08 -8.4731802e-08 -215.16251 0 1590023 -215.16251 -215.16251 -5.7583232e-08 -5.5858342e-08 -7.5349508e-08 -4.1541846e-08 -215.16251 0 Loop time of 34.1368 on 1 procs for 831 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.16213306 -215.162508096 -215.162508096 Force two-norm initial, final = 0.224599 3.21572e-10 Force max component initial, final = 0.203283 2.3453e-10 Final line search alpha, max atom move = 1 2.3453e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.75 | 31.75 | 31.75 | 0.0 | 93.01 Neigh | 0.51737 | 0.51737 | 0.51737 | 0.0 | 1.52 Comm | 0.52918 | 0.52918 | 0.52918 | 0.0 | 1.55 Output | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.00 Modify | 0.0022645 | 0.0022645 | 0.0022645 | 0.0 | 0.01 Other | | 1.337 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590023 -215.11874 -215.11874 18.288953 -26.043619 -21.026533 101.93701 -215.11874 0 1590100 -215.11961 -215.11961 -0.86261145 -1.0262291 -0.27266533 -1.2889399 -215.11961 0 1590200 -215.11963 -215.11963 0.6771852 0.47573965 -0.032784271 1.5886002 -215.11963 0 1590300 -215.11963 -215.11963 0.074431495 -0.3473754 0.33995785 0.23071203 -215.11963 0 1590400 -215.11963 -215.11963 0.17672832 0.81834508 -0.097098332 -0.19106178 -215.11963 0 1590500 -215.11963 -215.11963 0.03622381 0.016650745 0.052921541 0.039099143 -215.11963 0 1590600 -215.11963 -215.11963 -0.0012054469 -0.0016325926 -0.00084284107 -0.0011409071 -215.11963 0 1590700 -215.11963 -215.11963 0.0021841466 0.003730583 0.0035456808 -0.00072382388 -215.11963 0 1590800 -215.11963 -215.11963 4.4047179e-06 3.0829246e-06 1.6146876e-06 8.5165414e-06 -215.11963 0 1590900 -215.11963 -215.11963 -9.312516e-07 -1.0200138e-06 -2.7320771e-06 9.5833608e-07 -215.11963 0 1591000 -215.11963 -215.11963 -2.229767e-06 -1.927187e-06 -2.6897699e-06 -2.0723441e-06 -215.11963 0 1591100 -215.11963 -215.11963 2.7263071e-08 -1.9048961e-08 6.838301e-08 3.2455166e-08 -215.11963 0 1591200 -215.11963 -215.11963 -3.1857548e-09 4.6891529e-09 -4.7326284e-09 -9.5137889e-09 -215.11963 0 1591248 -215.11963 -215.11963 -1.8701778e-09 -1.6719174e-09 -2.4430819e-10 -3.6943077e-09 -215.11963 0 Loop time of 50.3988 on 1 procs for 1225 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.118738632 -215.119634576 -215.119634576 Force two-norm initial, final = 0.341034 1.26682e-11 Force max component initial, final = 0.317258 1.14959e-11 Final line search alpha, max atom move = 1 1.14959e-11 Iterations, force evaluations = 1225 2449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.652 | 46.652 | 46.652 | 0.0 | 92.57 Neigh | 0.8882 | 0.8882 | 0.8882 | 0.0 | 1.76 Comm | 0.90318 | 0.90318 | 0.90318 | 0.0 | 1.79 Output | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.00 Modify | 0.0033238 | 0.0033238 | 0.0033238 | 0.0 | 0.01 Other | | 1.951 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591248 -215.06301 -215.06301 24.672707 -46.038027 -14.481395 134.53754 -215.06301 0 1591300 -215.06443 -215.06443 -2.8665795 -4.0599897 -3.2333801 -1.3063685 -215.06443 0 1591400 -215.0645 -215.0645 0.30534556 0.38889158 0.27447503 0.25267007 -215.0645 0 1591500 -215.0645 -215.0645 -0.04566983 -0.0015924557 0.053543309 -0.18896034 -215.0645 0 1591600 -215.0645 -215.0645 0.010352932 -0.23949483 0.38353685 -0.11298323 -215.0645 0 1591700 -215.0645 -215.0645 0.0016823892 -0.0062447196 0.0082502449 0.0030416422 -215.0645 0 1591800 -215.0645 -215.0645 0.00045585221 0.00061905341 -0.0006106259 0.0013591291 -215.0645 0 1591900 -215.0645 -215.0645 1.3286701e-07 -5.6179518e-07 1.4770908e-06 -5.1669458e-07 -215.0645 0 1592000 -215.0645 -215.0645 4.5024731e-07 7.8651241e-07 9.4122168e-07 -3.7699214e-07 -215.0645 0 1592056 -215.0645 -215.0645 3.1696557e-08 7.5445527e-09 5.1639265e-08 3.5905853e-08 -215.0645 0 Loop time of 33.2691 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.063006533 -215.064499277 -215.064499277 Force two-norm initial, final = 0.453877 1.97936e-10 Force max component initial, final = 0.418771 1.6076e-10 Final line search alpha, max atom move = 1 1.6076e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.91 | 30.91 | 30.91 | 0.0 | 92.91 Neigh | 0.52976 | 0.52976 | 0.52976 | 0.0 | 1.59 Comm | 0.53594 | 0.53594 | 0.53594 | 0.0 | 1.61 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.00 Modify | 0.018507 | 0.018507 | 0.018507 | 0.0 | 0.06 Other | | 1.275 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 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 : 1592056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592056 -214.99918 -214.99918 28.448725 -63.00992 -8.7578033 157.1139 -214.99918 0 1592100 -215.00105 -215.00105 -2.1585803 -3.6355019 -6.1836501 3.3434111 -215.00105 0 1592200 -215.00115 -215.00115 -0.20303639 -0.32008226 -0.18359031 -0.1054366 -215.00115 0 1592300 -215.00115 -215.00115 -0.14574789 -0.23448446 -0.093802145 -0.10895705 -215.00115 0 1592400 -215.00115 -215.00115 -0.04338305 -0.10007917 0.0073302723 -0.037400251 -215.00115 0 1592500 -215.00115 -215.00115 0.01810609 0.04092281 -0.014236126 0.027631585 -215.00115 0 1592600 -215.00115 -215.00115 0.0013882183 -0.0054457032 -0.011584547 0.021194906 -215.00115 0 1592700 -215.00115 -215.00115 0.00028985748 -0.00038232976 0.00069909489 0.00055280732 -215.00115 0 1592777 -215.00115 -215.00115 0.00034694384 0.00035803629 0.00036608609 0.00031670914 -215.00115 0 Loop time of 30.0405 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.999175989 -215.001150206 -215.001150206 Force two-norm initial, final = 0.537839 1.89015e-06 Force max component initial, final = 0.489123 1.13985e-06 Final line search alpha, max atom move = 1 1.13985e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.463 | 27.463 | 27.463 | 0.0 | 91.42 Neigh | 0.77552 | 0.77552 | 0.77552 | 0.0 | 2.58 Comm | 0.46436 | 0.46436 | 0.46436 | 0.0 | 1.55 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.018291 | 0.018291 | 0.018291 | 0.0 | 0.06 Other | | 1.319 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 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 : 1592777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592777 -214.93163 -214.93163 30.265433 -73.146518 -4.362733 168.30555 -214.93163 0 1592800 -214.93356 -214.93356 -1.0130838 0.85704231 -4.0960708 0.19977703 -214.93356 0 1592900 -214.93384 -214.93384 -1.9545097 -0.86314386 -2.0566355 -2.9437496 -214.93384 0 1593000 -214.93385 -214.93385 -0.2861935 -0.63599175 -0.41114725 0.18855851 -214.93385 0 1593100 -214.93385 -214.93385 0.042473796 0.58190902 -0.057239021 -0.39724861 -214.93385 0 1593200 -214.93385 -214.93385 0.0072967367 0.30330518 -0.33172845 0.050313481 -214.93385 0 1593300 -214.93385 -214.93385 -0.034157446 -0.03151822 -0.053410539 -0.017543579 -214.93385 0 1593400 -214.93385 -214.93385 7.9440926e-05 7.0763723e-05 0.00014057989 2.6979159e-05 -214.93385 0 1593483 -214.93385 -214.93385 -5.6674471e-08 -5.4050976e-07 2.9554449e-06 -2.5849586e-06 -214.93385 0 Loop time of 29.5039 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 = -214.931631938 -214.933854567 -214.933854567 Force two-norm initial, final = 0.582271 1.3187e-07 Force max component initial, final = 0.524065 3.31141e-08 Final line search alpha, max atom move = 0.5 1.6557e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.103 | 27.103 | 27.103 | 0.0 | 91.86 Neigh | 0.93479 | 0.93479 | 0.93479 | 0.0 | 3.17 Comm | 0.37402 | 0.37402 | 0.37402 | 0.0 | 1.27 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.0019455 | 0.0019455 | 0.0019455 | 0.0 | 0.01 Other | | 1.09 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74822 ave 74822 max 74822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74822 Ave neighs/atom = 645.017 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 : 1593483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593483 -214.86444 -214.86444 30.571497 -77.777599 -1.0732763 170.56537 -214.86444 0 1593500 -214.86624 -214.86624 8.1849258 9.2987972 34.053163 -18.797183 -214.86624 0 1593600 -214.86664 -214.86664 0.3911223 0.68865027 -0.51745533 1.002172 -214.86664 0 1593700 -214.86665 -214.86665 -0.30326876 -0.41589811 -0.92584196 0.4319338 -214.86665 0 1593800 -214.86665 -214.86665 -0.26596069 0.091709197 -0.29966017 -0.58993111 -214.86665 0 1593900 -214.86665 -214.86665 0.0041860963 0.00238879 0.0047310995 0.0054383995 -214.86665 0 1594000 -214.86665 -214.86665 1.2955735e-05 2.7352447e-05 3.3490672e-06 8.1656917e-06 -214.86665 0 1594096 -214.86665 -214.86665 1.8177516e-06 -4.7375666e-06 6.8856195e-06 3.305202e-06 -214.86665 0 Loop time of 26.0437 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.864435721 -214.866646041 -214.866646041 Force two-norm initial, final = 0.594384 3.67805e-08 Force max component initial, final = 0.531215 2.14475e-08 Final line search alpha, max atom move = 1 2.14475e-08 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.262 | 23.262 | 23.262 | 0.0 | 89.32 Neigh | 1.3014 | 1.3014 | 1.3014 | 0.0 | 5.00 Comm | 0.48635 | 0.48635 | 0.48635 | 0.0 | 1.87 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.00 Modify | 0.0017531 | 0.0017531 | 0.0017531 | 0.0 | 0.01 Other | | 0.9915 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74946 ave 74946 max 74946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74946 Ave neighs/atom = 646.086 Neighbor list builds = 110 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594096 -214.801 -214.801 28.816453 -77.526911 1.1239788 162.85229 -214.801 0 1594100 -214.80217 -214.80217 43.054292 119.02809 -63.39833 73.53312 -214.80217 0 1594200 -214.80295 -214.80295 -2.3512979 -4.4612981 -3.8135464 1.2209507 -214.80295 0 1594300 -214.80298 -214.80298 -0.14645434 0.28923697 -0.46538318 -0.26321682 -214.80298 0 1594400 -214.80298 -214.80298 -0.28859769 -0.5843316 -0.19548883 -0.085972644 -214.80298 0 1594500 -214.80298 -214.80298 -0.0051407801 0.01503302 -0.01746498 -0.01299038 -214.80298 0 1594600 -214.80298 -214.80298 -0.00579912 -0.0072146465 0.01622121 -0.026403924 -214.80298 0 1594700 -214.80298 -214.80298 -0.0005133429 -0.00094643555 1.8898735e-05 -0.00061249188 -214.80298 0 1594800 -214.80298 -214.80298 2.584948e-07 2.8202918e-05 -3.3543505e-05 6.1160716e-06 -214.80298 0 1594846 -214.80298 -214.80298 2.7825227e-07 2.7540729e-07 2.6138561e-07 2.979639e-07 -214.80298 0 Loop time of 31.8136 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.80100188 -214.802977765 -214.802977765 Force two-norm initial, final = 0.57173 5.88701e-09 Force max component initial, final = 0.507303 1.09906e-09 Final line search alpha, max atom move = 1 1.09906e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.573 | 28.573 | 28.573 | 0.0 | 89.81 Neigh | 1.4596 | 1.4596 | 1.4596 | 0.0 | 4.59 Comm | 0.63887 | 0.63887 | 0.63887 | 0.0 | 2.01 Output | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.00 Modify | 0.022412 | 0.022412 | 0.022412 | 0.0 | 0.07 Other | | 1.119 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 128 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594846 -214.74411 -214.74411 26.487815 -71.534901 2.5781759 148.42017 -214.74411 0 1594900 -214.74566 -214.74566 -2.7913711 -7.4594705 -2.9094112 1.9947683 -214.74566 0 1595000 -214.7457 -214.7457 0.1545528 0.15861148 -0.50709208 0.81213899 -214.7457 0 1595100 -214.74571 -214.74571 0.25477959 0.40779892 0.09365535 0.26288451 -214.74571 0 1595200 -214.74571 -214.74571 0.000559164 -0.010443137 0.012793175 -0.00067254606 -214.74571 0 1595300 -214.74571 -214.74571 -0.00059785725 0.0017553914 0.00079384297 -0.0043428062 -214.74571 0 1595400 -214.74571 -214.74571 -0.0009420993 -0.00084979886 -0.00019473099 -0.001781768 -214.74571 0 1595500 -214.74571 -214.74571 -2.1925577e-05 -1.1123844e-05 -2.8907501e-05 -2.5745385e-05 -214.74571 0 1595600 -214.74571 -214.74571 5.1753959e-08 -2.7460332e-06 2.798922e-06 1.0237303e-07 -214.74571 0 1595639 -214.74571 -214.74571 3.393031e-08 -3.2287312e-09 5.6917405e-08 4.8102255e-08 -214.74571 0 Loop time of 32.7333 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.744108201 -214.745706565 -214.745706565 Force two-norm initial, final = 0.522178 2.32753e-10 Force max component initial, final = 0.462443 1.77361e-10 Final line search alpha, max atom move = 1 1.77361e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.249 | 30.249 | 30.249 | 0.0 | 92.41 Neigh | 0.72817 | 0.72817 | 0.72817 | 0.0 | 2.22 Comm | 0.55262 | 0.55262 | 0.55262 | 0.0 | 1.69 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.00 Modify | 0.002167 | 0.002167 | 0.002167 | 0.0 | 0.01 Other | | 1.201 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595639 -214.69587 -214.69587 22.297983 -62.470193 2.9299259 126.43422 -214.69587 0 1595700 -214.69699 -214.69699 2.6373807 2.3056822 -1.8234021 7.4298621 -214.69699 0 1595800 -214.69702 -214.69702 0.13573467 0.13333991 0.17011978 0.10374432 -214.69702 0 1595900 -214.69702 -214.69702 -0.21535332 -0.11077483 -0.053863413 -0.48142171 -214.69702 0 1596000 -214.69702 -214.69702 0.011420741 0.0027940003 0.012961328 0.018506893 -214.69702 0 1596100 -214.69702 -214.69702 0.00083538768 0.010278723 -0.010240091 0.0024675316 -214.69702 0 1596200 -214.69702 -214.69702 3.6321109e-05 6.7569491e-05 4.2337099e-06 3.7160125e-05 -214.69702 0 1596300 -214.69702 -214.69702 4.2345397e-08 -5.4919264e-07 2.4425738e-07 4.3197145e-07 -214.69702 0 1596400 -214.69702 -214.69702 -2.89769e-07 -3.6034764e-07 -8.5427678e-08 -4.2353169e-07 -214.69702 0 1596500 -214.69702 -214.69702 2.9096887e-09 -1.1647327e-09 1.1395925e-09 8.7542063e-09 -214.69702 0 1596518 -214.69702 -214.69702 8.3777144e-10 8.6339997e-09 -4.1036843e-09 -2.0170011e-09 -214.69702 0 Loop time of 36.2315 on 1 procs for 879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.695871472 -214.697021433 -214.697021433 Force two-norm initial, final = 0.44697 3.17596e-11 Force max component initial, final = 0.394018 2.69169e-11 Final line search alpha, max atom move = 1 2.69169e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.344 | 33.344 | 33.344 | 0.0 | 92.03 Neigh | 0.71805 | 0.71805 | 0.71805 | 0.0 | 1.98 Comm | 0.52527 | 0.52527 | 0.52527 | 0.0 | 1.45 Output | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.00 Modify | 0.022772 | 0.022772 | 0.022772 | 0.0 | 0.06 Other | | 1.621 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74842 ave 74842 max 74842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74842 Ave neighs/atom = 645.19 Neighbor list builds = 65 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596518 -214.65784 -214.65784 17.497678 -50.273901 2.6442056 100.12273 -214.65784 0 1596600 -214.65854 -214.65854 2.8672457 2.9283293 0.49698148 5.1764263 -214.65854 0 1596700 -214.65855 -214.65855 1.0436651 1.2607092 1.2056655 0.66462076 -214.65855 0 1596800 -214.65855 -214.65855 -0.075367571 -0.30836299 -0.30277851 0.38503878 -214.65855 0 1596900 -214.65855 -214.65855 1.0413018 0.90824058 1.8984336 0.31723125 -214.65855 0 1597000 -214.65856 -214.65856 -0.0057363245 0.068540611 -0.025692193 -0.060057391 -214.65856 0 1597100 -214.65856 -214.65856 6.9412068e-05 0.00025226415 4.1339286e-05 -8.5367234e-05 -214.65856 0 1597200 -214.65856 -214.65856 3.8533365e-05 3.6000261e-05 6.4257311e-05 1.5342523e-05 -214.65856 0 1597272 -214.65856 -214.65856 3.684898e-08 -9.3049415e-07 1.1137408e-06 -7.2699696e-08 -214.65856 0 Loop time of 31.1881 on 1 procs for 754 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.65783806 -214.658555042 -214.658555042 Force two-norm initial, final = 0.355097 5.16693e-09 Force max component initial, final = 0.312074 3.47169e-09 Final line search alpha, max atom move = 1 3.47169e-09 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.651 | 28.651 | 28.651 | 0.0 | 91.86 Neigh | 0.83742 | 0.83742 | 0.83742 | 0.0 | 2.69 Comm | 0.38992 | 0.38992 | 0.38992 | 0.0 | 1.25 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.002182 | 0.002182 | 0.002182 | 0.0 | 0.01 Other | | 1.308 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597272 -214.63108 -214.63108 12.448673 -35.588801 2.1551491 70.77967 -214.63108 0 1597300 -214.63141 -214.63141 -0.25237527 -0.44031399 -0.54147721 0.22466538 -214.63141 0 1597400 -214.63144 -214.63144 0.20935913 -0.20207283 0.32272444 0.5074258 -214.63144 0 1597500 -214.63144 -214.63144 0.10520012 0.067588315 -0.14779459 0.39580663 -214.63144 0 1597600 -214.63144 -214.63144 0.093223178 0.27899303 0.084936429 -0.084259929 -214.63144 0 1597700 -214.63144 -214.63144 0.0077921538 0.00041283875 -0.0031735919 0.026137215 -214.63144 0 1597800 -214.63144 -214.63144 0.0011271517 0.0024631382 -4.8290305e-05 0.00096660732 -214.63144 0 1597869 -214.63144 -214.63144 -3.4254643e-06 4.515966e-06 -1.1275149e-05 -3.5172095e-06 -214.63144 0 Loop time of 24.4644 on 1 procs for 597 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.631078557 -214.631437037 -214.631437037 Force two-norm initial, final = 0.251134 9.88164e-08 Force max component initial, final = 0.220644 3.51503e-08 Final line search alpha, max atom move = 1 3.51503e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.63 | 22.63 | 22.63 | 0.0 | 92.50 Neigh | 0.34829 | 0.34829 | 0.34829 | 0.0 | 1.42 Comm | 0.40048 | 0.40048 | 0.40048 | 0.0 | 1.64 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.00 Modify | 0.0016007 | 0.0016007 | 0.0016007 | 0.0 | 0.01 Other | | 1.084 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 Neighbor list builds = 31 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 : 1597869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597869 -214.61629 -214.61629 6.8272458 -19.94995 1.4407062 38.990981 -214.61629 0 1597900 -214.61639 -214.61639 3.3149699 4.3030618 3.0785661 2.5632818 -214.61639 0 1598000 -214.6164 -214.6164 0.077728583 -0.0079651345 0.099258221 0.14189266 -214.6164 0 1598100 -214.6164 -214.6164 0.11658377 0.28445375 -0.054770377 0.12006793 -214.6164 0 1598200 -214.6164 -214.6164 -0.037028571 -0.01024529 -0.0051555047 -0.095684918 -214.6164 0 1598300 -214.6164 -214.6164 -0.00090969369 -0.0024730582 -0.0018366472 0.0015806243 -214.6164 0 1598400 -214.6164 -214.6164 9.7714608e-05 -0.00024922565 0.0010598889 -0.00051751939 -214.6164 0 1598500 -214.6164 -214.6164 0.0017290562 0.0032565502 0.0018343995 9.6218771e-05 -214.6164 0 1598583 -214.6164 -214.6164 1.5807948e-07 -3.4515128e-06 -8.2471485e-06 1.21729e-05 -214.6164 0 Loop time of 29.1039 on 1 procs for 714 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 = -214.616286206 -214.616399721 -214.616399721 Force two-norm initial, final = 0.13895 1.67071e-07 Force max component initial, final = 0.12156 3.79495e-08 Final line search alpha, max atom move = 1 3.79495e-08 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.972 | 26.972 | 26.972 | 0.0 | 92.68 Neigh | 0.23937 | 0.23937 | 0.23937 | 0.0 | 0.82 Comm | 0.50071 | 0.50071 | 0.50071 | 0.0 | 1.72 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.022294 | 0.022294 | 0.022294 | 0.0 | 0.08 Other | | 1.369 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598583 -214.61383 -214.61383 1.1355935 -3.5326463 0.34142748 6.5979993 -214.61383 0 1598600 -214.61384 -214.61384 -0.45357219 0.33216314 -1.1625757 -0.53030398 -214.61384 0 1598700 -214.61384 -214.61384 -0.32591124 0.0084958707 -0.62459943 -0.36163017 -214.61384 0 1598800 -214.61384 -214.61384 0.12205532 0.44264796 0.26955862 -0.3460406 -214.61384 0 1598900 -214.61384 -214.61384 -0.0013515632 0.0079284774 -0.012215192 0.0002320251 -214.61384 0 1599000 -214.61384 -214.61384 -0.0029605823 -0.00021134396 -0.0069471108 -0.0017232922 -214.61384 0 1599100 -214.61384 -214.61384 0.00022810097 -0.00020701224 0.001498176 -0.0006068609 -214.61384 0 1599200 -214.61384 -214.61384 8.431085e-05 -0.001246826 0.00012526656 0.001374492 -214.61384 0 1599300 -214.61384 -214.61384 1.0037827e-05 1.2524564e-05 8.1435629e-06 9.4453537e-06 -214.61384 0 1599400 -214.61384 -214.61384 -1.9795305e-05 -6.1324999e-05 -5.7442201e-06 7.6833029e-06 -214.61384 0 1599500 -214.61384 -214.61384 -2.4210152e-07 -4.1208414e-08 -1.7706587e-07 -5.0803029e-07 -214.61384 0 1599600 -214.61384 -214.61384 -2.9854444e-07 -9.3393204e-08 -5.5019981e-08 -7.4722015e-07 -214.61384 0 1599700 -214.61384 -214.61384 -6.3668593e-09 -1.7993021e-09 -1.8641907e-08 1.3406311e-09 -214.61384 0 1599711 -214.61384 -214.61384 4.6255158e-10 1.0589734e-09 -1.1818049e-09 1.5104862e-09 -214.61384 0 Loop time of 45.4915 on 1 procs for 1128 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.613828369 -214.613837178 -214.613837178 Force two-norm initial, final = 0.0244183 1.5791e-11 Force max component initial, final = 0.0205713 4.70939e-12 Final line search alpha, max atom move = 1 4.70939e-12 Iterations, force evaluations = 1128 2255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.609 | 42.609 | 42.609 | 0.0 | 93.66 Neigh | 0.052636 | 0.052636 | 0.052636 | 0.0 | 0.12 Comm | 0.76504 | 0.76504 | 0.76504 | 0.0 | 1.68 Output | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.00 Modify | 0.023396 | 0.023396 | 0.023396 | 0.0 | 0.05 Other | | 2.04 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599711 -214.62377 -214.62377 -3.8364127 13.488501 -0.34010995 -24.657629 -214.62377 0 1599800 -214.62382 -214.62382 0.19647496 0.47577322 0.91860493 -0.80495328 -214.62382 0 1599900 -214.62382 -214.62382 -0.11645662 0.075920361 -0.31080979 -0.11448045 -214.62382 0 1600000 -214.62382 -214.62382 -0.0017160815 -0.014377548 0.014566013 -0.0053367097 -214.62382 0 1600100 -214.62382 -214.62382 -1.1548451e-05 -1.9333927e-05 2.1024856e-05 -3.6336282e-05 -214.62382 0 1600110 -214.62382 -214.62382 -0.00018628396 -0.00021695691 -0.00020557417 -0.0001363208 -214.62382 0 Loop time of 16.1863 on 1 procs for 399 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.623767914 -214.623819564 -214.623819564 Force two-norm initial, final = 0.0892909 1.05524e-06 Force max component initial, final = 0.0768787 6.76389e-07 Final line search alpha, max atom move = 1 6.76389e-07 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.012 | 15.012 | 15.012 | 0.0 | 92.75 Neigh | 0.16282 | 0.16282 | 0.16282 | 0.0 | 1.01 Comm | 0.18378 | 0.18378 | 0.18378 | 0.0 | 1.14 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.01 Other | | 0.8262 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 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 : 1600110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600110 -214.64585 -214.64585 -10.071892 28.31521 -1.7113658 -56.819521 -214.64585 0 1600200 -214.64608 -214.64608 -1.1600018 -0.92384378 -0.94501147 -1.6111502 -214.64608 0 1600300 -214.64609 -214.64609 0.084325752 -0.0058081773 0.39492826 -0.13614282 -214.64609 0 1600400 -214.64609 -214.64609 0.053284743 0.40134049 -0.055440752 -0.18604551 -214.64609 0 1600500 -214.64609 -214.64609 0.024610831 0.040105437 0.023480262 0.010246793 -214.64609 0 1600600 -214.64609 -214.64609 0.0017719002 0.0035906847 -0.00048771049 0.0022127263 -214.64609 0 1600700 -214.64609 -214.64609 2.2209562e-07 2.9956754e-06 6.2558132e-06 -8.5852017e-06 -214.64609 0 1600755 -214.64609 -214.64609 -1.7623552e-07 -6.92238e-07 1.7005726e-07 -6.5258101e-09 -214.64609 0 Loop time of 26.3151 on 1 procs for 645 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.645849972 -214.646089015 -214.646089015 Force two-norm initial, final = 0.201296 2.30556e-09 Force max component initial, final = 0.177149 2.15786e-09 Final line search alpha, max atom move = 1 2.15786e-09 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.34 | 24.34 | 24.34 | 0.0 | 92.50 Neigh | 0.36223 | 0.36223 | 0.36223 | 0.0 | 1.38 Comm | 0.36866 | 0.36866 | 0.36866 | 0.0 | 1.40 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0018182 | 0.0018182 | 0.0018182 | 0.0 | 0.01 Other | | 1.242 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74786 ave 74786 max 74786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74786 Ave neighs/atom = 644.707 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 : 1600755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600755 -214.6795 -214.6795 -14.996702 43.109721 -2.4271976 -85.672631 -214.6795 0 1600800 -214.68002 -214.68002 -0.48598914 -6.1250284 3.6468037 1.0202573 -214.68002 0 1600900 -214.68004 -214.68004 -0.38207524 0.28574534 -0.44350474 -0.98846632 -214.68004 0 1601000 -214.68005 -214.68005 0.30919486 0.13281395 0.2233171 0.57145353 -214.68005 0 1601100 -214.68005 -214.68005 0.21579537 -0.615719 0.84328338 0.41982172 -214.68005 0 1601200 -214.68005 -214.68005 -0.025145767 -0.01751747 0.0058476813 -0.063767514 -214.68005 0 1601300 -214.68005 -214.68005 -0.0044205956 -0.001680575 -0.0014598559 -0.010121356 -214.68005 0 1601400 -214.68005 -214.68005 -0.020379343 -0.018919713 -0.022024397 -0.020193921 -214.68005 0 1601500 -214.68005 -214.68005 -7.5757579e-06 -4.2545629e-05 6.5837378e-05 -4.6019023e-05 -214.68005 0 1601600 -214.68005 -214.68005 -2.0511652e-07 -3.6886887e-07 -4.2258899e-08 -2.042218e-07 -214.68005 0 1601700 -214.68005 -214.68005 -1.7521587e-08 -5.7481053e-08 -4.2059051e-08 4.6975343e-08 -214.68005 0 1601800 -214.68005 -214.68005 1.6812424e-09 2.5256364e-09 2.6186871e-09 -1.0059622e-10 -214.68005 0 1601900 -214.68005 -214.68005 8.9396542e-10 3.0431862e-09 6.5544303e-10 -1.016733e-09 -214.68005 0 1601914 -214.68005 -214.68005 -1.5607558e-10 1.5509353e-09 -4.4648436e-09 2.4456816e-09 -214.68005 0 Loop time of 47.1763 on 1 procs for 1159 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.679501878 -214.680048627 -214.680048627 Force two-norm initial, final = 0.304032 1.69767e-11 Force max component initial, final = 0.267084 1.39182e-11 Final line search alpha, max atom move = 1 1.39182e-11 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.024 | 44.024 | 44.024 | 0.0 | 93.32 Neigh | 0.42555 | 0.42555 | 0.42555 | 0.0 | 0.90 Comm | 0.74009 | 0.74009 | 0.74009 | 0.0 | 1.57 Output | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.00 Modify | 0.04406 | 0.04406 | 0.04406 | 0.0 | 0.09 Other | | 1.942 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 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 : 1601914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601914 -214.72381 -214.72381 -19.756869 55.392852 -2.5600425 -112.10342 -214.72381 0 1602000 -214.72472 -214.72472 2.4658406 2.0407601 1.6259606 3.730801 -214.72472 0 1602100 -214.72475 -214.72475 -0.02515398 -0.17529259 -0.32083132 0.42066198 -214.72475 0 1602200 -214.72475 -214.72475 -0.2596567 0.13899014 0.18756762 -1.1055279 -214.72475 0 1602300 -214.72475 -214.72475 -0.0093205844 -0.050535906 -0.092811138 0.11538529 -214.72475 0 1602400 -214.72475 -214.72475 -0.011716721 -0.020139221 0.0060568011 -0.021067743 -214.72475 0 1602437 -214.72475 -214.72475 0.0064656462 -0.0036802814 0.015225853 0.007851367 -214.72475 0 Loop time of 21.9929 on 1 procs for 523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.723813853 -214.724754176 -214.724754176 Force two-norm initial, final = 0.396304 5.637e-05 Force max component initial, final = 0.349439 4.74566e-05 Final line search alpha, max atom move = 1 4.74566e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.756 | 19.756 | 19.756 | 0.0 | 89.83 Neigh | 0.88896 | 0.88896 | 0.88896 | 0.0 | 4.04 Comm | 0.3978 | 0.3978 | 0.3978 | 0.0 | 1.81 Output | 0.02072 | 0.02072 | 0.02072 | 0.0 | 0.09 Modify | 0.0014541 | 0.0014541 | 0.0014541 | 0.0 | 0.01 Other | | 0.9283 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602437 -214.77742 -214.77742 -23.840982 64.820797 -2.3139892 -134.02975 -214.77742 0 1602500 -214.77876 -214.77876 -1.4694257 1.6439504 -2.0334828 -4.0187446 -214.77876 0 1602600 -214.77879 -214.77879 -0.023406356 0.029794328 -0.0012896396 -0.098723757 -214.77879 0 1602700 -214.77879 -214.77879 0.0026806719 0.32633318 -0.042820309 -0.27547085 -214.77879 0 1602800 -214.77879 -214.77879 0.022164999 -0.024881795 0.058302411 0.033074382 -214.77879 0 1602900 -214.77879 -214.77879 0.024823064 0.039833528 0.025313263 0.0093224011 -214.77879 0 1603000 -214.77879 -214.77879 0.0014780758 0.0037892996 -0.0021031632 0.0027480911 -214.77879 0 1603070 -214.77879 -214.77879 0.0001558118 0.00056683279 -0.00055961813 0.00046022073 -214.77879 0 Loop time of 26.3432 on 1 procs for 633 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.777416151 -214.778786229 -214.778786229 Force two-norm initial, final = 0.471859 6.97706e-06 Force max component initial, final = 0.417719 1.76587e-06 Final line search alpha, max atom move = 1 1.76587e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.984 | 23.984 | 23.984 | 0.0 | 91.04 Neigh | 0.86126 | 0.86126 | 0.86126 | 0.0 | 3.27 Comm | 0.50326 | 0.50326 | 0.50326 | 0.0 | 1.91 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0017054 | 0.0017054 | 0.0017054 | 0.0 | 0.01 Other | | 0.9925 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603070 -214.83843 -214.83843 -26.834396 71.328457 -1.3967999 -150.43485 -214.83843 0 1603100 -214.84005 -214.84005 -0.39253096 19.572254 -13.38214 -7.3677072 -214.84005 0 1603200 -214.84019 -214.84019 0.71646577 1.1930318 0.21024464 0.74612084 -214.84019 0 1603300 -214.84019 -214.84019 -0.071165545 -0.062742487 -0.11333288 -0.037421271 -214.84019 0 1603400 -214.84019 -214.84019 0.011137582 0.027975901 0.0035657913 0.0018710541 -214.84019 0 1603500 -214.84019 -214.84019 -0.0041097291 -0.0046704584 -0.0015886517 -0.0060700772 -214.84019 0 1603600 -214.84019 -214.84019 0.00043317187 0.00049187447 0.00049330769 0.00031433345 -214.84019 0 1603700 -214.84019 -214.84019 -1.8154824e-05 -6.7944847e-06 -2.7098006e-05 -2.057198e-05 -214.84019 0 1603800 -214.84019 -214.84019 -1.1473345e-06 -2.7856724e-07 -1.8967497e-06 -1.2666865e-06 -214.84019 0 1603900 -214.84019 -214.84019 1.2631459e-10 1.7593349e-08 1.8435126e-08 -3.5649531e-08 -214.84019 0 1604000 -214.84019 -214.84019 6.6826561e-09 -1.0143269e-09 2.6599471e-09 1.8402348e-08 -214.84019 0 1604050 -214.84019 -214.84019 -5.2432279e-11 6.9727989e-10 -3.2711037e-10 -5.2746636e-10 -214.84019 0 Loop time of 40.204 on 1 procs for 980 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.83842856 -214.840192905 -214.840192905 Force two-norm initial, final = 0.527675 3.02424e-12 Force max component initial, final = 0.468759 2.17172e-12 Final line search alpha, max atom move = 1 2.17172e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.189 | 37.189 | 37.189 | 0.0 | 92.50 Neigh | 0.75543 | 0.75543 | 0.75543 | 0.0 | 1.88 Comm | 0.50826 | 0.50826 | 0.50826 | 0.0 | 1.26 Output | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.00 Modify | 0.0026746 | 0.0026746 | 0.0026746 | 0.0 | 0.01 Other | | 1.748 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74954 ave 74954 max 74954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74954 Ave neighs/atom = 646.155 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604050 -214.90434 -214.90434 -28.001157 74.357435 0.60814013 -158.96904 -214.90434 0 1604100 -214.90629 -214.90629 -0.61708685 -0.51462185 0.36357381 -1.7002125 -214.90629 0 1604200 -214.90637 -214.90637 -0.13271691 -0.13169183 -0.12323222 -0.14322669 -214.90637 0 1604300 -214.90638 -214.90638 -0.35287374 -1.0724001 -0.95747171 0.97125061 -214.90638 0 1604400 -214.90639 -214.90639 -0.037419493 -0.031376452 -0.030690894 -0.050191133 -214.90639 0 1604500 -214.90639 -214.90639 0.061833322 0.064093641 0.10741768 0.013988642 -214.90639 0 1604600 -214.90639 -214.90639 -2.4167984e-06 8.3849267e-05 -0.00032956421 0.00023846455 -214.90639 0 1604700 -214.90639 -214.90639 -4.7849218e-06 -8.5729061e-05 3.3223848e-05 3.8150448e-05 -214.90639 0 1604766 -214.90639 -214.90639 2.1619107e-06 2.0944332e-06 2.219386e-06 2.1719128e-06 -214.90639 0 Loop time of 29.812 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.904344458 -214.906385167 -214.906385167 Force two-norm initial, final = 0.556406 2.70819e-08 Force max component initial, final = 0.495248 6.91338e-09 Final line search alpha, max atom move = 1 6.91338e-09 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.053 | 27.053 | 27.053 | 0.0 | 90.74 Neigh | 0.95753 | 0.95753 | 0.95753 | 0.0 | 3.21 Comm | 0.45278 | 0.45278 | 0.45278 | 0.0 | 1.52 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.0019383 | 0.0019383 | 0.0019383 | 0.0 | 0.01 Other | | 1.347 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75002 ave 75002 max 75002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75002 Ave neighs/atom = 646.569 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604766 -214.97199 -214.97199 -29.101288 71.641472 2.8336702 -161.77901 -214.97199 0 1604800 -214.97401 -214.97401 -0.52418691 -1.3895771 -0.93222068 0.74923709 -214.97401 0 1604900 -214.97414 -214.97414 0.64503109 1.7172586 0.35612016 -0.13828546 -214.97414 0 1605000 -214.97414 -214.97414 0.45302103 0.22902288 0.95703177 0.17300843 -214.97414 0 1605100 -214.97414 -214.97414 0.027789875 0.28036489 0.40433801 -0.60133328 -214.97414 0 1605200 -214.97414 -214.97414 0.0062567499 0.033208893 0.0062831047 -0.020721748 -214.97414 0 1605300 -214.97414 -214.97414 0.015422057 -0.0045014284 0.022055976 0.028711625 -214.97414 0 1605400 -214.97414 -214.97414 0.0041277292 0.0080673441 0.0029315124 0.001384331 -214.97414 0 1605500 -214.97414 -214.97414 -0.0027898506 0.0026591682 -0.0076522015 -0.0033765185 -214.97414 0 1605600 -214.97414 -214.97414 -2.074084e-05 2.4134272e-05 4.2226245e-05 -0.00012858304 -214.97414 0 1605700 -214.97414 -214.97414 0.00011156146 0.00014289278 0.00011515843 7.6633152e-05 -214.97414 0 1605800 -214.97414 -214.97414 -5.0004013e-07 -2.3236259e-06 9.8976058e-08 7.2452941e-07 -214.97414 0 1605891 -214.97414 -214.97414 -5.6391903e-07 -5.6275882e-07 -6.0211607e-07 -5.2688221e-07 -214.97414 0 Loop time of 46.213 on 1 procs for 1125 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.971988194 -214.974140328 -214.974140328 Force two-norm initial, final = 0.561109 3.09789e-09 Force max component initial, final = 0.503894 1.87517e-09 Final line search alpha, max atom move = 1 1.87517e-09 Iterations, force evaluations = 1125 2249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.851 | 42.851 | 42.851 | 0.0 | 92.73 Neigh | 0.90262 | 0.90262 | 0.90262 | 0.0 | 1.95 Comm | 0.72547 | 0.72547 | 0.72547 | 0.0 | 1.57 Output | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.00 Modify | 0.0031271 | 0.0031271 | 0.0031271 | 0.0 | 0.01 Other | | 1.73 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605891 -215.03761 -215.03761 -27.728045 64.335753 6.7190149 -154.2389 -215.03761 0 1605900 -215.03892 -215.03892 -12.066801 19.727069 -52.713668 -3.2138044 -215.03892 0 1606000 -215.03961 -215.03961 -0.43047747 0.22736974 -0.17017507 -1.3486271 -215.03961 0 1606100 -215.03962 -215.03962 -0.013633584 0.0066994484 0.0069901047 -0.054590306 -215.03962 0 1606200 -215.03962 -215.03962 -0.1847692 -0.23730345 0.0099352239 -0.32693936 -215.03962 0 1606300 -215.03962 -215.03962 0.0074240134 0.011534464 0.0065201194 0.004217457 -215.03962 0 1606400 -215.03962 -215.03962 0.012526164 0.012340082 0.011206469 0.014031941 -215.03962 0 1606500 -215.03962 -215.03962 0.00031726341 0.00059891768 0.00020149783 0.00015137473 -215.03962 0 1606600 -215.03962 -215.03962 -2.1975837e-06 -0.0004118174 0.00037273354 3.2491105e-05 -215.03962 0 1606700 -215.03962 -215.03962 -1.0879613e-08 -1.4744972e-08 -2.2364071e-08 4.4702046e-09 -215.03962 0 1606800 -215.03962 -215.03962 -3.1420762e-09 -1.5315242e-09 -1.1796917e-08 3.9022128e-09 -215.03962 0 1606894 -215.03962 -215.03962 -2.5547365e-11 2.1873269e-09 -1.7041426e-09 -5.5982644e-10 -215.03962 0 Loop time of 41.5847 on 1 procs for 1003 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.037609438 -215.039622274 -215.039622274 Force two-norm initial, final = 0.5306 9.04106e-12 Force max component initial, final = 0.480305 6.80809e-12 Final line search alpha, max atom move = 1 6.80809e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.224 | 38.224 | 38.224 | 0.0 | 91.92 Neigh | 1.1042 | 1.1042 | 1.1042 | 0.0 | 2.66 Comm | 0.66585 | 0.66585 | 0.66585 | 0.0 | 1.60 Output | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.00 Modify | 0.0231 | 0.0231 | 0.0231 | 0.0 | 0.06 Other | | 1.567 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606894 -215.09698 -215.09698 -24.898138 51.41371 11.449529 -137.55765 -215.09698 0 1606900 -215.09801 -215.09801 -13.894552 -21.339234 -26.288566 5.9441441 -215.09801 0 1607000 -215.09861 -215.09861 1.3538949 1.0137631 1.8241808 1.2237407 -215.09861 0 1607100 -215.09861 -215.09861 -0.28054536 -0.31161394 -0.83481433 0.30479219 -215.09861 0 1607200 -215.09862 -215.09862 0.01840146 0.080431595 -0.12467602 0.099448805 -215.09862 0 1607300 -215.09862 -215.09862 0.021295635 -0.0060899907 0.062552618 0.0074242788 -215.09862 0 1607400 -215.09862 -215.09862 0.00010154987 -0.00028027111 0.00069616583 -0.00011124511 -215.09862 0 1607481 -215.09862 -215.09862 1.6998751e-05 -0.00010274085 0.00017231136 -1.8574261e-05 -215.09862 0 Loop time of 24.5033 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.096975644 -215.098616499 -215.098616499 Force two-norm initial, final = 0.467582 6.30837e-07 Force max component initial, final = 0.428273 5.36399e-07 Final line search alpha, max atom move = 1 5.36399e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.058 | 22.058 | 22.058 | 0.0 | 90.02 Neigh | 0.987 | 0.987 | 0.987 | 0.0 | 4.03 Comm | 0.4452 | 0.4452 | 0.4452 | 0.0 | 1.82 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.0016277 | 0.0016277 | 0.0016277 | 0.0 | 0.01 Other | | 1.011 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607481 -215.14581 -215.14581 -19.913775 33.867543 17.624958 -111.23382 -215.14581 0 1607500 -215.14667 -215.14667 -2.9140992 7.4155783 -2.816363 -13.341513 -215.14667 0 1607600 -215.14686 -215.14686 -3.4317399 0.7231486 -8.8863962 -2.131972 -215.14686 0 1607700 -215.1469 -215.1469 0.39785715 1.6906586 0.14838524 -0.64547237 -215.1469 0 1607800 -215.14691 -215.14691 0.63707734 0.88484891 -0.23098695 1.2573701 -215.14691 0 1607900 -215.14691 -215.14691 0.33050653 0.18570435 0.49138036 0.31443489 -215.14691 0 1608000 -215.14691 -215.14691 0.0017106593 -0.00099482769 0.0010405826 0.0050862231 -215.14691 0 1608100 -215.14691 -215.14691 0.03515088 0.049893766 0.058067719 -0.0025088458 -215.14691 0 1608200 -215.14691 -215.14691 0.00023387408 -0.030690975 0.033205665 -0.0018130677 -215.14691 0 1608300 -215.14691 -215.14691 8.3009044e-06 8.7157987e-06 6.452459e-06 9.7344557e-06 -215.14691 0 1608400 -215.14691 -215.14691 -3.0630835e-08 -3.0453913e-08 -4.0795059e-08 -2.0643532e-08 -215.14691 0 1608500 -215.14691 -215.14691 -1.2607624e-09 -2.1520588e-09 -5.5947881e-09 3.9645597e-09 -215.14691 0 1608543 -215.14691 -215.14691 -6.9074005e-10 -6.8479641e-10 -6.5364293e-10 -7.3378082e-10 -215.14691 0 Loop time of 45.4668 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.145810586 -215.146912122 -215.146912122 Force two-norm initial, final = 0.373653 5.18859e-12 Force max component initial, final = 0.346256 2.28458e-12 Final line search alpha, max atom move = 1 2.28458e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.005 | 40.005 | 40.005 | 0.0 | 87.99 Neigh | 2.7362 | 2.7362 | 2.7362 | 0.0 | 6.02 Comm | 0.81575 | 0.81575 | 0.81575 | 0.0 | 1.79 Output | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.00 Modify | 0.0029528 | 0.0029528 | 0.0029528 | 0.0 | 0.01 Other | | 1.906 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 230 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608543 -215.18036 -215.18036 -14.07596 11.755823 23.954221 -77.937925 -215.18036 0 1608600 -215.18089 -215.18089 1.2476394 0.23719314 1.8074512 1.6982738 -215.18089 0 1608700 -215.18092 -215.18092 0.037433139 0.17147695 -0.058628875 -0.0005486535 -215.18092 0 1608800 -215.18092 -215.18092 0.41944113 0.3059949 0.84725731 0.10507119 -215.18092 0 1608900 -215.18092 -215.18092 0.4169934 0.51024501 0.35847833 0.38225686 -215.18092 0 1609000 -215.18092 -215.18092 -0.00448733 -0.0040643569 -0.003967749 -0.0054298842 -215.18092 0 1609100 -215.18092 -215.18092 -0.0013679681 -0.0024703844 -0.0030049863 0.0013714664 -215.18092 0 1609200 -215.18092 -215.18092 5.2976429e-05 -7.0273984e-05 0.00028904602 -5.9842747e-05 -215.18092 0 1609260 -215.18092 -215.18092 -2.1156152e-06 -1.8135401e-05 1.2357868e-05 -5.6931196e-07 -215.18092 0 Loop time of 29.5464 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.180363803 -215.18091606 -215.18091606 Force two-norm initial, final = 0.261838 1.13812e-07 Force max component initial, final = 0.242577 5.64363e-08 Final line search alpha, max atom move = 1 5.64363e-08 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.21 | 27.21 | 27.21 | 0.0 | 92.09 Neigh | 0.63313 | 0.63313 | 0.63313 | 0.0 | 2.14 Comm | 0.48538 | 0.48538 | 0.48538 | 0.0 | 1.64 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.00 Modify | 0.0020404 | 0.0020404 | 0.0020404 | 0.0 | 0.01 Other | | 1.216 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609260 -215.19818 -215.19818 -7.458488 -12.331252 30.290418 -40.33463 -215.19818 0 1609300 -215.19833 -215.19833 -2.6117407 -0.39206483 -5.7104739 -1.7326835 -215.19833 0 1609400 -215.19834 -215.19834 -0.031802978 -0.019729245 -0.010359446 -0.065320242 -215.19834 0 1609500 -215.19834 -215.19834 0.17466615 0.14413525 0.31212494 0.06773825 -215.19834 0 1609600 -215.19834 -215.19834 -0.010696405 0.042456463 -0.014993407 -0.059552272 -215.19834 0 1609700 -215.19834 -215.19834 -8.7691956e-05 -7.4561651e-05 -6.1067706e-05 -0.00012744651 -215.19834 0 1609800 -215.19834 -215.19834 -3.3469339e-06 1.1638863e-05 7.8989983e-06 -2.9578663e-05 -215.19834 0 1609900 -215.19834 -215.19834 6.3180392e-08 9.8771006e-08 1.3060502e-07 -3.9834848e-08 -215.19834 0 1609954 -215.19834 -215.19834 -6.1750812e-09 -6.9198114e-09 -4.836459e-09 -6.7689732e-09 -215.19834 0 Loop time of 28.1669 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.198179207 -215.198338242 -215.198338242 Force two-norm initial, final = 0.164017 3.91474e-11 Force max component initial, final = 0.125528 2.15355e-11 Final line search alpha, max atom move = 1 2.15355e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.316 | 26.316 | 26.316 | 0.0 | 93.43 Neigh | 0.2189 | 0.2189 | 0.2189 | 0.0 | 0.78 Comm | 0.47839 | 0.47839 | 0.47839 | 0.0 | 1.70 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.00 Modify | 0.0019488 | 0.0019488 | 0.0019488 | 0.0 | 0.01 Other | | 1.151 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 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 : 1609954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609954 -215.19863 -215.19863 -0.12555765 -36.022326 35.989697 -0.34404365 -215.19863 0 1610000 -215.19866 -215.19866 0.43978915 0.4860812 0.9758299 -0.14254366 -215.19866 0 1610100 -215.19866 -215.19866 0.033460212 0.22104276 0.027515102 -0.14817723 -215.19866 0 1610200 -215.19866 -215.19866 -0.065267947 -0.20513516 -0.15621259 0.16554392 -215.19866 0 1610300 -215.19866 -215.19866 0.00092798748 0.013497181 0.0035570464 -0.014270265 -215.19866 0 1610400 -215.19866 -215.19866 -0.0001186456 -0.00036439937 -0.00039085155 0.00039931412 -215.19866 0 1610500 -215.19866 -215.19866 -1.243878e-05 -3.3229517e-05 -1.8101958e-05 1.4015134e-05 -215.19866 0 1610600 -215.19866 -215.19866 2.2203413e-07 -5.8104879e-06 1.8325585e-06 4.6440318e-06 -215.19866 0 1610700 -215.19866 -215.19866 -1.4393659e-07 -6.2610607e-07 3.4463236e-07 -1.5033606e-07 -215.19866 0 1610760 -215.19866 -215.19866 -1.7826223e-08 -5.5276377e-08 8.7704234e-09 -6.9727153e-09 -215.19866 0 Loop time of 32.5902 on 1 procs for 806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.19863296 -215.198661824 -215.198661824 Force two-norm initial, final = 0.158643 2.18878e-10 Force max component initial, final = 0.112102 1.72048e-10 Final line search alpha, max atom move = 1 1.72048e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.58 | 30.58 | 30.58 | 0.0 | 93.83 Neigh | 0.11786 | 0.11786 | 0.11786 | 0.0 | 0.36 Comm | 0.62464 | 0.62464 | 0.62464 | 0.0 | 1.92 Output | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.00 Modify | 0.0021546 | 0.0021546 | 0.0021546 | 0.0 | 0.01 Other | | 1.265 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 1610760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610760 -215.18312 -215.18312 6.2856764 -57.484197 40.086111 36.255115 -215.18312 0 1610800 -215.18327 -215.18327 -0.0050204493 -0.091037643 -0.029520128 0.10549642 -215.18327 0 1610900 -215.18328 -215.18328 0.14901142 0.30295685 0.52173809 -0.37766068 -215.18328 0 1611000 -215.18328 -215.18328 0.093840955 0.27807619 -0.21948817 0.22293485 -215.18328 0 1611100 -215.18328 -215.18328 0.034481616 -0.065506796 0.094514764 0.074436881 -215.18328 0 1611200 -215.18328 -215.18328 0.0014821517 -0.0015808476 0.0025495713 0.0034777315 -215.18328 0 1611300 -215.18328 -215.18328 1.4606492e-06 6.3199459e-06 -1.5273466e-06 -4.1065175e-07 -215.18328 0 1611400 -215.18328 -215.18328 8.7087267e-08 -1.2796366e-07 1.6348285e-07 2.2574262e-07 -215.18328 0 1611482 -215.18328 -215.18328 -1.8680566e-09 -2.2334835e-09 -1.8262171e-09 -1.5444691e-09 -215.18328 0 Loop time of 29.3635 on 1 procs for 722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.183117739 -215.183277839 -215.183277839 Force two-norm initial, final = 0.246877 1.02899e-11 Force max component initial, final = 0.178891 6.9527e-12 Final line search alpha, max atom move = 1 6.9527e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.428 | 27.428 | 27.428 | 0.0 | 93.41 Neigh | 0.30022 | 0.30022 | 0.30022 | 0.0 | 1.02 Comm | 0.53464 | 0.53464 | 0.53464 | 0.0 | 1.82 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.0020468 | 0.0020468 | 0.0020468 | 0.0 | 0.01 Other | | 1.098 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 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 : 1611482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611482 -215.15467 -215.15467 11.652289 -73.638067 41.713554 66.88138 -215.15467 0 1611500 -215.15505 -215.15505 4.4864502 5.3879112 4.2084859 3.8629534 -215.15505 0 1611600 -215.15511 -215.15511 0.63967241 0.350327 0.043985116 1.5247051 -215.15511 0 1611700 -215.15511 -215.15511 0.012097616 0.032225786 -0.046081927 0.050148989 -215.15511 0 1611800 -215.15512 -215.15512 0.011402911 -0.026377443 0.044468987 0.016117188 -215.15512 0 1611900 -215.15512 -215.15512 -0.01358155 -0.0055720618 -0.018921648 -0.01625094 -215.15512 0 1612000 -215.15512 -215.15512 -2.1617482e-06 -3.3089603e-05 -2.3510554e-05 5.0114912e-05 -215.15512 0 1612100 -215.15512 -215.15512 1.0252841e-08 1.3260511e-08 1.2936219e-09 1.620439e-08 -215.15512 0 1612200 -215.15512 -215.15512 -3.732551e-10 3.8468903e-10 -5.8568137e-10 -9.1877296e-10 -215.15512 0 1612289 -215.15512 -215.15512 7.8161869e-10 -5.6141896e-12 1.4569395e-09 8.9353074e-10 -215.15512 0 Loop time of 33.0431 on 1 procs for 807 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.154673388 -215.15511509 -215.15511509 Force two-norm initial, final = 0.33878 5.59027e-12 Force max component initial, final = 0.229171 4.53357e-12 Final line search alpha, max atom move = 1 4.53357e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.626 | 30.626 | 30.626 | 0.0 | 92.69 Neigh | 0.50757 | 0.50757 | 0.50757 | 0.0 | 1.54 Comm | 0.55516 | 0.55516 | 0.55516 | 0.0 | 1.68 Output | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.00 Modify | 0.018415 | 0.018415 | 0.018415 | 0.0 | 0.06 Other | | 1.335 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 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 : 1612289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612289 -215.11736 -215.11736 16.705563 -82.789623 42.823035 90.083276 -215.11736 0 1612300 -215.11793 -215.11793 1.0925139 2.6736476 -1.8203466 2.4242406 -215.11793 0 1612400 -215.11809 -215.11809 -0.64437935 -1.5030378 -0.51696115 0.086860893 -215.11809 0 1612500 -215.11809 -215.11809 -1.2478777e-05 0.49151388 -0.063262012 -0.42828931 -215.11809 0 1612600 -215.11809 -215.11809 8.1971579e-06 -0.0035417577 -0.0033538262 0.0069201754 -215.11809 0 1612641 -215.11809 -215.11809 -0.00075171008 -0.00040782486 -0.0037939734 0.0019466681 -215.11809 0 Loop time of 15.0011 on 1 procs for 352 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.117362202 -215.118093054 -215.118093054 Force two-norm initial, final = 0.407869 2.95122e-05 Force max component initial, final = 0.280372 1.1807e-05 Final line search alpha, max atom move = 1 1.1807e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.388 | 13.388 | 13.388 | 0.0 | 89.24 Neigh | 0.79506 | 0.79506 | 0.79506 | 0.0 | 5.30 Comm | 0.24744 | 0.24744 | 0.24744 | 0.0 | 1.65 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.01 Other | | 0.5698 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612641 -215.15111 -215.15111 -14.400478 2.8440432 31.730994 -77.77647 -215.15111 0 1612700 -215.15161 -215.15161 -2.522985 -0.93684924 -3.2121741 -3.4199317 -215.15161 0 1612800 -215.15164 -215.15164 -0.098137175 -0.30403185 0.36363701 -0.35401669 -215.15164 0 1612900 -215.15164 -215.15164 0.011544779 0.065070018 -0.0056665334 -0.024769148 -215.15164 0 1613000 -215.15164 -215.15164 0.0013229283 0.0031286734 0.0041069667 -0.0032668552 -215.15164 0 1613100 -215.15164 -215.15164 0.00073636172 0.00078058347 0.00058953804 0.00083896365 -215.15164 0 1613200 -215.15164 -215.15164 2.5209606e-05 2.5939765e-05 1.1954707e-05 3.7734347e-05 -215.15164 0 1613300 -215.15164 -215.15164 7.6539854e-07 5.9885425e-07 3.025732e-07 1.3947682e-06 -215.15164 0 1613400 -215.15164 -215.15164 4.3283581e-09 7.5452897e-09 -3.4856673e-09 8.925452e-09 -215.15164 0 1613415 -215.15164 -215.15164 -1.9298267e-09 -3.368322e-09 2.4231168e-10 -2.6634698e-09 -215.15164 0 Loop time of 32.39 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.151114288 -215.151644656 -215.151644656 Force two-norm initial, final = 0.266733 2.03203e-11 Force max component initial, final = 0.242095 1.04836e-11 Final line search alpha, max atom move = 1 1.04836e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.382 | 29.382 | 29.382 | 0.0 | 90.71 Neigh | 1.0707 | 1.0707 | 1.0707 | 0.0 | 3.31 Comm | 0.65388 | 0.65388 | 0.65388 | 0.0 | 2.02 Output | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.00 Modify | 0.0020874 | 0.0020874 | 0.0020874 | 0.0 | 0.01 Other | | 1.281 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613415 -215.11344 -215.11344 16.69528 -88.570365 48.359693 90.296513 -215.11344 0 1613500 -215.11417 -215.11417 -1.0984348 0.85153635 -2.1433786 -2.0034622 -215.11417 0 1613600 -215.11418 -215.11418 0.20196832 0.24953813 0.34881482 0.0075520133 -215.11418 0 1613700 -215.11419 -215.11419 0.004522628 -0.017989338 0.048582094 -0.017024872 -215.11419 0 1613800 -215.11419 -215.11419 0.0036304982 0.0045313945 0.012981726 -0.0066216256 -215.11419 0 1613900 -215.11419 -215.11419 0.00042531186 0.00060097949 0.001133256 -0.00045829993 -215.11419 0 1614000 -215.11419 -215.11419 -5.4566215e-05 0.00045387437 0.0002815631 -0.00089913611 -215.11419 0 1614100 -215.11419 -215.11419 -0.0011823536 -8.5212898e-05 -0.00094930039 -0.0025125474 -215.11419 0 1614200 -215.11419 -215.11419 4.7148921e-07 1.0360238e-06 5.0614565e-07 -1.2770181e-07 -215.11419 0 1614300 -215.11419 -215.11419 -1.4062187e-08 -1.7206413e-08 -5.0693302e-09 -1.9910817e-08 -215.11419 0 1614385 -215.11419 -215.11419 -1.9491126e-10 -2.683777e-10 -3.3587895e-10 1.9522867e-11 -215.11419 0 Loop time of 39.6413 on 1 procs for 970 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.11344126 -215.114185099 -215.114185099 Force two-norm initial, final = 0.425763 2.46134e-12 Force max component initial, final = 0.281039 1.04527e-12 Final line search alpha, max atom move = 1 1.04527e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.677 | 36.677 | 36.677 | 0.0 | 92.52 Neigh | 0.67074 | 0.67074 | 0.67074 | 0.0 | 1.69 Comm | 0.5005 | 0.5005 | 0.5005 | 0.0 | 1.26 Output | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.00 Modify | 0.023037 | 0.023037 | 0.023037 | 0.0 | 0.06 Other | | 1.769 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 Neighbor list builds = 55 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614385 -215.0743 -215.0743 17.007335 -86.606603 43.722304 93.906304 -215.0743 0 1614400 -215.07494 -215.07494 -1.7133244 -1.9433876 -2.834756 -0.36182974 -215.07494 0 1614500 -215.07506 -215.07506 -0.87677221 2.0242138 -3.2915989 -1.3629315 -215.07506 0 1614600 -215.07508 -215.07508 1.101929 2.23063 0.45331827 0.62183889 -215.07508 0 1614700 -215.07508 -215.07508 -0.25853155 0.63733948 -1.0039931 -0.40894102 -215.07508 0 1614800 -215.07508 -215.07508 -0.47633067 -0.45113503 -0.37745435 -0.60040263 -215.07508 0 1614900 -215.07508 -215.07508 -0.046064754 0.0029481679 -0.061397896 -0.079744535 -215.07508 0 1615000 -215.07508 -215.07508 0.0023802671 0.00019724057 0.0087593168 -0.0018157561 -215.07508 0 1615100 -215.07508 -215.07508 -1.5941716e-06 -3.8556793e-05 -4.7919533e-07 3.4253473e-05 -215.07508 0 1615144 -215.07508 -215.07508 -4.3390445e-07 -4.9052022e-07 -4.2574777e-07 -3.8544535e-07 -215.07508 0 Loop time of 31.9296 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.07429633 -215.075082589 -215.075082589 Force two-norm initial, final = 0.424983 2.35875e-08 Force max component initial, final = 0.292306 4.80493e-09 Final line search alpha, max atom move = 1 4.80493e-09 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.768 | 28.768 | 28.768 | 0.0 | 90.10 Neigh | 1.3458 | 1.3458 | 1.3458 | 0.0 | 4.22 Comm | 0.72727 | 0.72727 | 0.72727 | 0.0 | 2.28 Output | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.00 Modify | 0.0020759 | 0.0020759 | 0.0020759 | 0.0 | 0.01 Other | | 1.086 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74498 ave 74498 max 74498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74498 Ave neighs/atom = 642.224 Neighbor list builds = 116 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615144 -215.03722 -215.03722 16.514199 -78.70661 37.786396 90.462811 -215.03722 0 1615200 -215.0379 -215.0379 -0.47378304 -0.48092647 -0.44805322 -0.49236943 -215.0379 0 1615300 -215.03792 -215.03792 0.27613431 -0.10638363 0.21610231 0.71868425 -215.03792 0 1615400 -215.03792 -215.03792 0.22505546 0.18972631 0.10323368 0.3822064 -215.03792 0 1615500 -215.03792 -215.03792 -0.0065733492 0.21853123 0.23792322 -0.4761745 -215.03792 0 1615600 -215.03792 -215.03792 -0.018560902 -0.015327393 -0.014995933 -0.025359379 -215.03792 0 1615670 -215.03792 -215.03792 8.353837e-05 6.5117266e-05 0.00010786452 7.763332e-05 -215.03792 0 Loop time of 21.6621 on 1 procs for 526 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.037218429 -215.037919117 -215.037919117 Force two-norm initial, final = 0.395948 7.912e-07 Force max component initial, final = 0.281619 3.35772e-07 Final line search alpha, max atom move = 1 3.35772e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.965 | 19.965 | 19.965 | 0.0 | 92.17 Neigh | 0.46681 | 0.46681 | 0.46681 | 0.0 | 2.15 Comm | 0.30819 | 0.30819 | 0.30819 | 0.0 | 1.42 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0014389 | 0.0014389 | 0.0014389 | 0.0 | 0.01 Other | | 0.9203 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74302 ave 74302 max 74302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74302 Ave neighs/atom = 640.534 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 : 1615670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615670 -215.00509 -215.00509 14.604512 -65.937593 30.910662 78.840469 -215.00509 0 1615700 -215.00557 -215.00557 -10.792516 -9.6006226 -5.2520972 -17.524828 -215.00557 0 1615800 -215.00561 -215.00561 -0.21652813 -0.560548 -0.60145986 0.51242348 -215.00561 0 1615900 -215.00561 -215.00561 0.14213537 -0.017336733 0.4319608 0.011782035 -215.00561 0 1616000 -215.00561 -215.00561 -0.16055569 -0.12146886 -0.1393505 -0.2208477 -215.00561 0 1616100 -215.00561 -215.00561 -0.095789692 -0.17443436 0.033778199 -0.14671292 -215.00561 0 1616200 -215.00561 -215.00561 -0.032284982 -0.040107652 -0.019399292 -0.037348003 -215.00561 0 1616300 -215.00561 -215.00561 -0.0024848129 -0.002164699 -0.001518593 -0.0037711468 -215.00561 0 1616400 -215.00561 -215.00561 -0.00012612252 -7.6331812e-05 -8.0184181e-05 -0.00022185157 -215.00561 0 1616489 -215.00561 -215.00561 -1.0385973e-08 -1.5217683e-07 8.3042603e-08 3.7976304e-08 -215.00561 0 Loop time of 33.4761 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.005088053 -215.005611637 -215.005611637 Force two-norm initial, final = 0.33819 5.55061e-10 Force max component initial, final = 0.245465 4.73955e-10 Final line search alpha, max atom move = 1 4.73955e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.992 | 30.992 | 30.992 | 0.0 | 92.58 Neigh | 0.50413 | 0.50413 | 0.50413 | 0.0 | 1.51 Comm | 0.77749 | 0.77749 | 0.77749 | 0.0 | 2.32 Output | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.00 Modify | 0.0022039 | 0.0022039 | 0.0022039 | 0.0 | 0.01 Other | | 1.199 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74498 ave 74498 max 74498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74498 Ave neighs/atom = 642.224 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 : 1616489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616489 -214.98008 -214.98008 11.148219 -51.009864 23.080098 61.374424 -214.98008 0 1616500 -214.98033 -214.98033 1.8305225 0.47465513 1.7562967 3.2606157 -214.98033 0 1616600 -214.98039 -214.98039 0.051530837 -1.061504 2.7000944 -1.4839979 -214.98039 0 1616700 -214.9804 -214.9804 0.0094352677 -0.049350674 0.031983032 0.045673445 -214.9804 0 1616800 -214.9804 -214.9804 -0.0068817168 -0.082568353 0.011325614 0.050597589 -214.9804 0 1616900 -214.9804 -214.9804 -0.010721148 -0.0095653331 -0.019050165 -0.0035479474 -214.9804 0 1617000 -214.9804 -214.9804 0.00015003064 -0.0018011816 0.0010003419 0.0012509316 -214.9804 0 1617100 -214.9804 -214.9804 -0.00024026803 -0.00062329024 0.00057862033 -0.00067613417 -214.9804 0 1617200 -214.9804 -214.9804 -2.5130483e-05 -2.5968926e-05 -2.489906e-05 -2.4523463e-05 -214.9804 0 1617218 -214.9804 -214.9804 -1.9979242e-06 0.00014914686 -3.1056467e-05 -0.00012408416 -214.9804 0 Loop time of 30.0102 on 1 procs for 729 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.980080735 -214.980397807 -214.980397807 Force two-norm initial, final = 0.261847 6.13447e-07 Force max component initial, final = 0.191104 4.64526e-07 Final line search alpha, max atom move = 1 4.64526e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.829 | 27.829 | 27.829 | 0.0 | 92.73 Neigh | 0.79496 | 0.79496 | 0.79496 | 0.0 | 2.65 Comm | 0.3248 | 0.3248 | 0.3248 | 0.0 | 1.08 Output | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.00 Modify | 0.001986 | 0.001986 | 0.001986 | 0.0 | 0.01 Other | | 1.059 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74366 ave 74366 max 74366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74366 Ave neighs/atom = 641.086 Neighbor list builds = 63 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 : 1617218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617218 -214.96372 -214.96372 6.877751 -33.515865 14.103979 40.045139 -214.96372 0 1617300 -214.96385 -214.96385 -0.24203022 -0.10411746 0.0071527502 -0.62912595 -214.96385 0 1617400 -214.96385 -214.96385 0.26598009 0.49681676 0.43358401 -0.13246051 -214.96385 0 1617500 -214.96385 -214.96385 0.22245279 0.15441968 0.035557373 0.47738132 -214.96385 0 1617600 -214.96385 -214.96385 0.069805291 0.10528824 0.043527326 0.060600304 -214.96385 0 1617700 -214.96385 -214.96385 0.0041528629 0.0070520037 0.0017833068 0.0036232782 -214.96385 0 1617800 -214.96385 -214.96385 0.0001053183 4.1283354e-05 0.00015850931 0.00011616223 -214.96385 0 1617900 -214.96385 -214.96385 9.6061196e-07 -1.7353526e-06 1.6787772e-06 2.9384113e-06 -214.96385 0 1618000 -214.96385 -214.96385 1.079692e-08 1.6759128e-07 5.8765676e-08 -1.939662e-07 -214.96385 0 1618100 -214.96385 -214.96385 2.3235215e-09 3.2588151e-09 2.4983552e-09 1.2133943e-09 -214.96385 0 1618119 -214.96385 -214.96385 -1.0229968e-09 -7.7821341e-10 6.7480142e-10 -2.9655784e-09 -214.96385 0 Loop time of 36.636 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.963715011 -214.963852072 -214.963852072 Force two-norm initial, final = 0.170554 1.02264e-11 Force max component initial, final = 0.1247 9.23426e-12 Final line search alpha, max atom move = 1 9.23426e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.346 | 34.346 | 34.346 | 0.0 | 93.75 Neigh | 0.34051 | 0.34051 | 0.34051 | 0.0 | 0.93 Comm | 0.59267 | 0.59267 | 0.59267 | 0.0 | 1.62 Output | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.00 Modify | 0.0024576 | 0.0024576 | 0.0024576 | 0.0 | 0.01 Other | | 1.354 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74374 ave 74374 max 74374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74374 Ave neighs/atom = 641.155 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 : 1618119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618119 -214.95691 -214.95691 2.8911981 -14.010264 5.8071445 16.876714 -214.95691 0 1618200 -214.95693 -214.95693 0.088913792 0.079252306 0.095242834 0.092246236 -214.95693 0 1618300 -214.95693 -214.95693 -0.026363404 -0.16195282 0.072419179 0.010443425 -214.95693 0 1618400 -214.95693 -214.95693 -0.0025984583 -0.0093271996 0.0012763096 0.00025551505 -214.95693 0 1618431 -214.95693 -214.95693 0.018240923 0.031145365 0.0096389223 0.013938481 -214.95693 0 Loop time of 12.6947 on 1 procs for 312 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.956906783 -214.956933869 -214.956933869 Force two-norm initial, final = 0.0716516 0.000110744 Force max component initial, final = 0.0525564 9.69977e-05 Final line search alpha, max atom move = 1 9.69977e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.885 | 11.885 | 11.885 | 0.0 | 93.62 Neigh | 0.15826 | 0.15826 | 0.15826 | 0.0 | 1.25 Comm | 0.22744 | 0.22744 | 0.22744 | 0.0 | 1.79 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.01 Other | | 0.4226 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74398 ave 74398 max 74398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74398 Ave neighs/atom = 641.362 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618431 -214.96001 -214.96001 -1.6883061 5.866473 -3.0419671 -7.8894243 -214.96001 0 1618500 -214.96002 -214.96002 -0.29617477 0.033450492 -0.28581133 -0.63616347 -214.96002 0 1618600 -214.96002 -214.96002 -0.0067164028 0.14580342 0.10750298 -0.2734556 -214.96002 0 1618700 -214.96002 -214.96002 0.1100605 0.090767958 0.088588416 0.15082514 -214.96002 0 1618800 -214.96002 -214.96002 0.14850379 0.19052143 0.13699268 0.11799727 -214.96002 0 1618900 -214.96002 -214.96002 0.00059325375 9.7286001e-05 7.139314e-05 0.0016110821 -214.96002 0 1619000 -214.96002 -214.96002 6.8319036e-05 1.2378346e-05 4.8430497e-05 0.00014414827 -214.96002 0 1619069 -214.96002 -214.96002 -2.488902e-06 -2.3346554e-07 -5.9534713e-06 -1.2797691e-06 -214.96002 0 Loop time of 25.8007 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.960012959 -214.96002146 -214.96002146 Force two-norm initial, final = 0.0327236 1.05091e-07 Force max component initial, final = 0.0245693 2.49801e-08 Final line search alpha, max atom move = 1 2.49801e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.111 | 24.111 | 24.111 | 0.0 | 93.45 Neigh | 0.028325 | 0.028325 | 0.028325 | 0.0 | 0.11 Comm | 0.41341 | 0.41341 | 0.41341 | 0.0 | 1.60 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0018256 | 0.0018256 | 0.0018256 | 0.0 | 0.01 Other | | 1.246 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74406 ave 74406 max 74406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74406 Ave neighs/atom = 641.431 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 : 1619069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619069 -214.97286 -214.97286 -5.4367618 25.359644 -10.966011 -30.703918 -214.97286 0 1619100 -214.97294 -214.97294 -1.9339664 -4.3337632 3.7485057 -5.2166418 -214.97294 0 1619200 -214.97295 -214.97295 0.20569661 0.37790904 0.17463929 0.064541496 -214.97295 0 1619300 -214.97295 -214.97295 -0.0029104661 -0.0064434541 0.0020759758 -0.0043639202 -214.97295 0 1619389 -214.97295 -214.97295 0.0037492611 0.0016949104 -0.0013822769 0.01093515 -214.97295 0 Loop time of 13.1801 on 1 procs for 320 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.9728629 -214.972946389 -214.972946389 Force two-norm initial, final = 0.130298 3.49508e-05 Force max component initial, final = 0.0956171 3.40553e-05 Final line search alpha, max atom move = 1 3.40553e-05 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.169 | 12.169 | 12.169 | 0.0 | 92.33 Neigh | 0.27275 | 0.27275 | 0.27275 | 0.0 | 2.07 Comm | 0.11561 | 0.11561 | 0.11561 | 0.0 | 0.88 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.041768 | 0.041768 | 0.041768 | 0.0 | 0.32 Other | | 0.5811 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74406 ave 74406 max 74406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74406 Ave neighs/atom = 641.431 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 : 1619389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619389 -214.99474 -214.99474 -9.9186525 43.047941 -19.590048 -53.213851 -214.99474 0 1619400 -214.99492 -214.99492 -2.1702295 -1.3621188 -2.3470852 -2.8014845 -214.99492 0 1619500 -214.99496 -214.99496 -0.65581998 -1.902759 -0.96349259 0.89879163 -214.99496 0 1619600 -214.99497 -214.99497 0.21069732 0.59846411 0.33140284 -0.29777497 -214.99497 0 1619700 -214.99497 -214.99497 0.29753456 -0.00071735956 0.3848216 0.50849943 -214.99497 0 1619800 -214.99497 -214.99497 -0.0028807068 -0.012977558 -0.0028073692 0.0071428068 -214.99497 0 1619900 -214.99497 -214.99497 -0.0027109741 0.0039812926 0.013839561 -0.025953775 -214.99497 0 1620000 -214.99497 -214.99497 -0.00186154 -0.02035058 0.0125646 0.0022013607 -214.99497 0 1620100 -214.99497 -214.99497 -6.9628708e-05 0.0012771769 -0.0016220013 0.00013593828 -214.99497 0 1620200 -214.99497 -214.99497 4.3797345e-05 4.7135647e-05 -0.000694873 0.00077912938 -214.99497 0 1620300 -214.99497 -214.99497 0.00011042516 5.5116237e-05 0.00010042239 0.00017573686 -214.99497 0 1620400 -214.99497 -214.99497 0.00016501417 0.00012922547 0.00028041917 8.5397879e-05 -214.99497 0 1620500 -214.99497 -214.99497 4.1711993e-06 6.8503203e-06 5.7876832e-06 -1.2440545e-07 -214.99497 0 1620600 -214.99497 -214.99497 1.3106019e-07 1.4498144e-07 1.2767139e-07 1.2052775e-07 -214.99497 0 1620700 -214.99497 -214.99497 9.1864121e-09 -8.2386036e-10 1.8553606e-08 9.8294904e-09 -214.99497 0 1620753 -214.99497 -214.99497 5.7046177e-10 -8.1516219e-10 2.1355544e-09 3.9099316e-10 -214.99497 0 Loop time of 55.6132 on 1 procs for 1364 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.994735135 -214.994973766 -214.994973766 Force two-norm initial, final = 0.224412 7.27601e-12 Force max component initial, final = 0.16571 6.65031e-12 Final line search alpha, max atom move = 1 6.65031e-12 Iterations, force evaluations = 1364 2727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.995 | 51.995 | 51.995 | 0.0 | 93.49 Neigh | 0.54976 | 0.54976 | 0.54976 | 0.0 | 0.99 Comm | 0.71878 | 0.71878 | 0.71878 | 0.0 | 1.29 Output | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.00 Modify | 0.024074 | 0.024074 | 0.024074 | 0.0 | 0.04 Other | | 2.325 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74542 ave 74542 max 74542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74542 Ave neighs/atom = 642.603 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620753 -215.02435 -215.02435 -13.17141 58.946183 -27.039834 -71.420579 -215.02435 0 1620800 -215.02475 -215.02475 -4.9039552 -0.92955863 -2.6969993 -11.085308 -215.02475 0 1620900 -215.02478 -215.02478 0.044303416 -0.37823567 1.1906938 -0.67954787 -215.02478 0 1621000 -215.02478 -215.02478 -0.14234386 -0.38060379 -0.15114913 0.10472133 -215.02478 0 1621100 -215.02478 -215.02478 0.049917983 0.022445843 0.0096601341 0.11764797 -215.02478 0 1621200 -215.02478 -215.02478 -0.0015169055 -0.0014136658 -0.0020728727 -0.0010641781 -215.02478 0 1621300 -215.02478 -215.02478 9.9082888e-05 0.0017261403 -0.00014637238 -0.0012825193 -215.02478 0 1621400 -215.02478 -215.02478 0.00081288909 0.00031861038 0.00145834 0.00066171686 -215.02478 0 1621500 -215.02478 -215.02478 0.0014461768 0.0016265015 0.0015150593 0.0011969696 -215.02478 0 1621600 -215.02478 -215.02478 -0.00023655723 -0.000118182 -0.00014394196 -0.00044754773 -215.02478 0 1621699 -215.02478 -215.02478 1.9875425e-06 2.1226576e-06 1.993658e-06 1.8463118e-06 -215.02478 0 Loop time of 38.9648 on 1 procs for 946 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 = -215.024345009 -215.02477979 -215.02477979 Force two-norm initial, final = 0.303999 7.64841e-08 Force max component initial, final = 0.222391 1.71095e-08 Final line search alpha, max atom move = 0.5 8.55474e-09 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.066 | 36.066 | 36.066 | 0.0 | 92.56 Neigh | 0.59768 | 0.59768 | 0.59768 | 0.0 | 1.53 Comm | 0.73577 | 0.73577 | 0.73577 | 0.0 | 1.89 Output | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.00 Modify | 0.023018 | 0.023018 | 0.023018 | 0.0 | 0.06 Other | | 1.542 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74326 ave 74326 max 74326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74326 Ave neighs/atom = 640.741 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621699 -215.05976 -215.05976 -15.327585 72.105273 -33.978283 -84.109746 -215.05976 0 1621700 -215.05984 -215.05984 12.715483 19.682344 -1.7162038 20.180308 -215.05984 0 1621800 -215.06037 -215.06037 0.85702455 5.4530293 -1.0487639 -1.8331917 -215.06037 0 1621900 -215.06038 -215.06038 0.04269713 -0.11578077 0.087000019 0.15687214 -215.06038 0 1622000 -215.06038 -215.06038 0.020318616 0.053126602 0.059216751 -0.051387504 -215.06038 0 1622100 -215.06038 -215.06038 0.0054150989 -0.0090348914 0.004192952 0.021087236 -215.06038 0 1622200 -215.06038 -215.06038 -0.00057847021 -0.0066253079 0.0010450499 0.0038448473 -215.06038 0 1622282 -215.06038 -215.06038 0.00035353177 0.00016597228 0.00049259714 0.00040202588 -215.06038 0 Loop time of 24.2984 on 1 procs for 583 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.059759154 -215.060380984 -215.060380984 Force two-norm initial, final = 0.36503 2.1428e-06 Force max component initial, final = 0.261879 1.5338e-06 Final line search alpha, max atom move = 1 1.5338e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.338 | 22.338 | 22.338 | 0.0 | 91.93 Neigh | 0.61453 | 0.61453 | 0.61453 | 0.0 | 2.53 Comm | 0.36957 | 0.36957 | 0.36957 | 0.0 | 1.52 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0016236 | 0.0016236 | 0.0016236 | 0.0 | 0.01 Other | | 0.9747 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74518 ave 74518 max 74518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74518 Ave neighs/atom = 642.397 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 : 1622282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622282 -215.09839 -215.09839 -16.530693 81.187486 -40.091598 -90.687968 -215.09839 0 1622300 -215.09902 -215.09902 -6.9095043 -9.8885523 -4.1140028 -6.7259577 -215.09902 0 1622400 -215.09912 -215.09912 -3.2046371 0.12033951 -5.481262 -4.2529887 -215.09912 0 1622500 -215.09913 -215.09913 0.12750847 0.18471791 0.069504424 0.12830308 -215.09913 0 1622600 -215.09913 -215.09913 -0.10708931 -0.052437478 0.10491459 -0.37374504 -215.09913 0 1622700 -215.09913 -215.09913 0.11275616 -0.14553522 0.2869244 0.19687929 -215.09913 0 1622800 -215.09913 -215.09913 0.019823199 0.033443675 0.0214861 0.0045398215 -215.09913 0 1622900 -215.09913 -215.09913 0.00016957007 0.00013939775 0.00023028766 0.0001390248 -215.09913 0 1622972 -215.09913 -215.09913 3.315549e-05 -7.3120984e-06 8.8300152e-05 1.8478415e-05 -215.09913 0 Loop time of 28.7535 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.098385549 -215.099130479 -215.099130479 Force two-norm initial, final = 0.403471 2.90503e-07 Force max component initial, final = 0.28233 2.74918e-07 Final line search alpha, max atom move = 1 2.74918e-07 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.273 | 26.273 | 26.273 | 0.0 | 91.37 Neigh | 0.8791 | 0.8791 | 0.8791 | 0.0 | 3.06 Comm | 0.56249 | 0.56249 | 0.56249 | 0.0 | 1.96 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.001981 | 0.001981 | 0.001981 | 0.0 | 0.01 Other | | 1.036 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74698 ave 74698 max 74698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74698 Ave neighs/atom = 643.948 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622972 -215.13693 -215.13693 -16.636177 85.061059 -45.198332 -89.771259 -215.13693 0 1623000 -215.13759 -215.13759 -3.4536339 -2.2946872 8.134072 -16.200286 -215.13759 0 1623100 -215.13766 -215.13766 0.62322438 -0.56720671 0.32933593 2.1075439 -215.13766 0 1623200 -215.13767 -215.13767 0.23351436 0.057906121 0.64514103 -0.0025040706 -215.13767 0 1623300 -215.13767 -215.13767 -0.63535132 -0.26721399 -0.50330504 -1.1355349 -215.13767 0 1623400 -215.13768 -215.13768 0.063873191 -0.030343046 0.31388558 -0.091922958 -215.13768 0 1623500 -215.13768 -215.13768 -0.0014321449 -0.013561915 -0.020274127 0.029539607 -215.13768 0 1623600 -215.13768 -215.13768 -0.0025674446 -0.0025756932 -0.0030993815 -0.002027259 -215.13768 0 1623700 -215.13768 -215.13768 -0.00053137967 0.0021571628 -0.0031642876 -0.00058701416 -215.13768 0 1623800 -215.13768 -215.13768 -7.8045477e-07 -1.2104869e-05 8.5210466e-06 1.2424582e-06 -215.13768 0 1623900 -215.13768 -215.13768 1.8571466e-09 3.1456275e-09 8.3965829e-10 1.5861541e-09 -215.13768 0 1624000 -215.13768 -215.13768 4.6208983e-10 5.4716639e-10 6.6302196e-10 1.7608114e-10 -215.13768 0 1624004 -215.13768 -215.13768 1.433745e-09 2.3066704e-09 -3.6690559e-10 2.3614701e-09 -215.13768 0 Loop time of 44.0376 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 = -215.136926887 -215.137680837 -215.137680837 Force two-norm initial, final = 0.414209 1.06332e-11 Force max component initial, final = 0.279444 7.35194e-12 Final line search alpha, max atom move = 1 7.35194e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.467 | 39.467 | 39.467 | 0.0 | 89.62 Neigh | 2.0593 | 2.0593 | 2.0593 | 0.0 | 4.68 Comm | 0.70742 | 0.70742 | 0.70742 | 0.0 | 1.61 Output | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.00 Modify | 0.043573 | 0.043573 | 0.043573 | 0.0 | 0.10 Other | | 1.76 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 172 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624004 -215.1715 -215.1715 -14.691656 83.977558 -48.219947 -79.83258 -215.1715 0 1624100 -215.17212 -215.17212 0.78025088 0.38446619 1.309129 0.6471574 -215.17212 0 1624200 -215.17213 -215.17213 -0.19978508 -0.25693635 -0.04843989 -0.29397901 -215.17213 0 1624300 -215.17213 -215.17213 -0.2087225 -0.47811979 -0.16398339 0.015935671 -215.17213 0 1624400 -215.17213 -215.17213 -0.041387173 0.012879831 -0.02903246 -0.10800889 -215.17213 0 1624500 -215.17213 -215.17213 0.0028681727 0.0031440943 0.0031725207 0.0022879031 -215.17213 0 1624600 -215.17213 -215.17213 0.0011944871 0.00048712149 0.0013300503 0.0017662897 -215.17213 0 1624700 -215.17213 -215.17213 1.5302894e-05 -1.021464e-05 -5.6577803e-05 0.00011270112 -215.17213 0 1624797 -215.17213 -215.17213 -9.4357111e-09 -5.3831906e-08 8.5392456e-08 -5.9867682e-08 -215.17213 0 Loop time of 32.7516 on 1 procs for 793 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.171503603 -215.172127973 -215.172127973 Force two-norm initial, final = 0.394277 3.66052e-10 Force max component initial, final = 0.26138 2.65821e-10 Final line search alpha, max atom move = 1 2.65821e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.13 | 30.13 | 30.13 | 0.0 | 92.00 Neigh | 0.55738 | 0.55738 | 0.55738 | 0.0 | 1.70 Comm | 0.52673 | 0.52673 | 0.52673 | 0.0 | 1.61 Output | 0.020768 | 0.020768 | 0.020768 | 0.0 | 0.06 Modify | 0.0022044 | 0.0022044 | 0.0022044 | 0.0 | 0.01 Other | | 1.515 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624797 -215.1979 -215.1979 -11.203322 76.835286 -49.457771 -60.987482 -215.1979 0 1624800 -215.19798 -215.19798 3.9818615 0.41661827 20.74004 -9.211074 -215.19798 0 1624900 -215.19828 -215.19828 1.9939624 4.3039499 0.99857483 0.67936248 -215.19828 0 1625000 -215.19829 -215.19829 0.055332509 0.095223649 0.077637828 -0.0068639499 -215.19829 0 1625100 -215.19829 -215.19829 -0.040944105 -0.10413795 0.1146638 -0.13335816 -215.19829 0 1625200 -215.19829 -215.19829 0.030183921 -0.02040646 0.077490472 0.033467752 -215.19829 0 1625300 -215.19829 -215.19829 0.0042924549 0.016598298 9.5654305e-05 -0.0038165879 -215.19829 0 1625400 -215.19829 -215.19829 0.00045338804 -0.002421014 0.0025582353 0.0012229429 -215.19829 0 1625500 -215.19829 -215.19829 5.6353106e-05 -0.00042873166 0.0026579964 -0.0020602054 -215.19829 0 1625600 -215.19829 -215.19829 0.00015887877 0.00034845801 3.3677575e-05 9.4500737e-05 -215.19829 0 1625700 -215.19829 -215.19829 5.8797783e-05 0.00015074647 -2.5396143e-05 5.1043025e-05 -215.19829 0 1625800 -215.19829 -215.19829 9.0145517e-06 2.4551514e-05 -1.3493763e-05 1.5985904e-05 -215.19829 0 1625900 -215.19829 -215.19829 -9.8684141e-07 -1.0699479e-06 -2.1642982e-07 -1.6741465e-06 -215.19829 0 1626000 -215.19829 -215.19829 -8.635997e-08 1.3285857e-07 1.8691379e-07 -5.7885228e-07 -215.19829 0 1626100 -215.19829 -215.19829 -9.3514418e-08 -1.5773638e-07 -1.5436461e-07 3.1557738e-08 -215.19829 0 1626200 -215.19829 -215.19829 3.5782778e-08 3.1111988e-08 3.040729e-08 4.5829057e-08 -215.19829 0 1626245 -215.19829 -215.19829 7.314759e-09 1.3528574e-08 -3.3549283e-08 4.1964986e-08 -215.19829 0 Loop time of 59.5318 on 1 procs for 1448 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.197896087 -215.198288075 -215.198288075 Force two-norm initial, final = 0.344364 1.81461e-10 Force max component initial, final = 0.239127 1.30617e-10 Final line search alpha, max atom move = 1 1.30617e-10 Iterations, force evaluations = 1448 2894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.905 | 54.905 | 54.905 | 0.0 | 92.23 Neigh | 0.80157 | 0.80157 | 0.80157 | 0.0 | 1.35 Comm | 1.0007 | 1.0007 | 1.0007 | 0.0 | 1.68 Output | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.00 Modify | 0.065093 | 0.065093 | 0.065093 | 0.0 | 0.11 Other | | 2.758 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74786 ave 74786 max 74786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74786 Ave neighs/atom = 644.707 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626245 -215.21205 -215.21205 -5.5143125 64.102491 -48.247925 -32.397503 -215.21205 0 1626300 -215.21219 -215.21219 -0.36359512 -1.0517544 1.819472 -1.8585029 -215.21219 0 1626400 -215.2122 -215.2122 -1.2814749 -0.81994787 -1.1293685 -1.8951083 -215.2122 0 1626500 -215.2122 -215.2122 0.10183502 0.43527682 0.33921938 -0.46899116 -215.2122 0 1626600 -215.2122 -215.2122 0.024196601 0.098711566 0.035082363 -0.061204125 -215.2122 0 1626700 -215.2122 -215.2122 0.23287693 0.12127011 0.22366795 0.35369274 -215.2122 0 1626800 -215.2122 -215.2122 0.00022470787 0.0018866455 -0.0013748657 0.00016234374 -215.2122 0 1626900 -215.2122 -215.2122 5.5197895e-05 0.0001462885 7.5607889e-05 -5.6302709e-05 -215.2122 0 1627000 -215.2122 -215.2122 -5.8014681e-07 -5.8390272e-07 -5.7020721e-07 -5.863305e-07 -215.2122 0 1627077 -215.2122 -215.2122 3.308772e-10 -1.7351545e-09 2.8409517e-09 -1.1316553e-10 -215.2122 0 Loop time of 34.033 on 1 procs for 832 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.212053573 -215.212202637 -215.212202637 Force two-norm initial, final = 0.270227 2.00665e-11 Force max component initial, final = 0.199485 8.84271e-12 Final line search alpha, max atom move = 1 8.84271e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.206 | 32.206 | 32.206 | 0.0 | 94.63 Neigh | 0.35065 | 0.35065 | 0.35065 | 0.0 | 1.03 Comm | 0.38066 | 0.38066 | 0.38066 | 0.0 | 1.12 Output | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.00 Modify | 0.0023925 | 0.0023925 | 0.0023925 | 0.0 | 0.01 Other | | 1.093 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627077 -215.21072 -215.21072 0.70941765 44.837855 -45.452976 2.7433734 -215.21072 0 1627100 -215.21075 -215.21075 -0.030259328 -0.42961679 -0.060837228 0.39967604 -215.21075 0 1627200 -215.21076 -215.21076 -0.46886165 -0.63706214 -0.94601416 0.17649136 -215.21076 0 1627300 -215.21076 -215.21076 -0.0001800369 -0.010987582 -0.0065774875 0.017024959 -215.21076 0 1627400 -215.21076 -215.21076 -4.3334726e-05 -0.00018811165 0.00017095449 -0.00011284701 -215.21076 0 1627500 -215.21076 -215.21076 -5.5715427e-05 -3.0519308e-05 -0.00017756753 4.0940556e-05 -215.21076 0 1627600 -215.21076 -215.21076 -7.9187165e-07 -4.4840196e-06 -1.9297612e-06 4.0381658e-06 -215.21076 0 1627693 -215.21076 -215.21076 -2.0599518e-08 -7.9296647e-08 -5.8981251e-08 7.6479343e-08 -215.21076 0 Loop time of 25.1094 on 1 procs for 616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.210716625 -215.210755863 -215.210755863 Force two-norm initial, final = 0.19901 4.0058e-10 Force max component initial, final = 0.141444 2.46712e-10 Final line search alpha, max atom move = 1 2.46712e-10 Iterations, force evaluations = 616 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.451 | 23.451 | 23.451 | 0.0 | 93.40 Neigh | 0.13873 | 0.13873 | 0.13873 | 0.0 | 0.55 Comm | 0.46501 | 0.46501 | 0.46501 | 0.0 | 1.85 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0017085 | 0.0017085 | 0.0017085 | 0.0 | 0.01 Other | | 1.052 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 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 : 1627693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627693 -215.19214 -215.19214 8.1278346 22.291132 -40.697944 42.790315 -215.19214 0 1627700 -215.19226 -215.19226 0.081410137 -0.79931716 -1.005307 2.0488545 -215.19226 0 1627800 -215.19232 -215.19232 0.91473094 1.6686104 0.055874065 1.0197084 -215.19232 0 1627900 -215.19232 -215.19232 -0.061726531 -0.079401554 -0.059187527 -0.046590512 -215.19232 0 1628000 -215.19232 -215.19232 -0.020210442 0.045384687 -0.030251786 -0.075764226 -215.19232 0 1628100 -215.19232 -215.19232 -0.00039675161 -0.00065844149 -0.0011017513 0.00056993803 -215.19232 0 1628130 -215.19232 -215.19232 -0.00075907876 -0.00085981295 -0.0010524716 -0.00036495168 -215.19232 0 Loop time of 18.35 on 1 procs for 437 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.192135153 -215.192318155 -215.192318155 Force two-norm initial, final = 0.198702 2.07531e-05 Force max component initial, final = 0.133158 5.06041e-06 Final line search alpha, max atom move = 1 5.06041e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.603 | 16.603 | 16.603 | 0.0 | 90.48 Neigh | 0.60313 | 0.60313 | 0.60313 | 0.0 | 3.29 Comm | 0.40162 | 0.40162 | 0.40162 | 0.0 | 2.19 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0012412 | 0.0012412 | 0.0012412 | 0.0 | 0.01 Other | | 0.7408 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 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 : 1628130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628130 -215.15651 -215.15651 15.583226 -2.5421853 -34.604332 83.896195 -215.15651 0 1628200 -215.15711 -215.15711 2.5363094 3.4205488 4.393247 -0.20486765 -215.15711 0 1628300 -215.15712 -215.15712 -0.28115918 -0.054595369 -0.30252522 -0.48635696 -215.15712 0 1628400 -215.15712 -215.15712 -0.23504009 -0.18950227 -0.051173402 -0.46444461 -215.15712 0 1628500 -215.15712 -215.15712 0.0016865602 0.027607996 0.01482065 -0.037368965 -215.15712 0 1628600 -215.15712 -215.15712 -0.0041060107 -0.0011875472 -0.0056249622 -0.0055055225 -215.15712 0 1628700 -215.15712 -215.15712 -1.6697532e-05 8.1559112e-06 -1.7652624e-05 -4.0595883e-05 -215.15712 0 1628800 -215.15712 -215.15712 -1.2097616e-06 -3.3514513e-06 -3.7491615e-06 3.471328e-06 -215.15712 0 1628801 -215.15712 -215.15712 9.3705805e-08 -1.2769912e-06 1.3967016e-06 1.614071e-07 -215.15712 0 Loop time of 27.7635 on 1 procs for 671 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.156508656 -215.15711842 -215.15711842 Force two-norm initial, final = 0.288164 6.76323e-09 Force max component initial, final = 0.261088 4.34748e-09 Final line search alpha, max atom move = 1 4.34748e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.626 | 25.626 | 25.626 | 0.0 | 92.30 Neigh | 0.54275 | 0.54275 | 0.54275 | 0.0 | 1.95 Comm | 0.43091 | 0.43091 | 0.43091 | 0.0 | 1.55 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.022264 | 0.022264 | 0.022264 | 0.0 | 0.08 Other | | 1.141 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 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 : 1628801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628801 -215.10598 -215.10598 21.789089 -26.469017 -27.926762 119.76305 -215.10598 0 1628900 -215.10718 -215.10718 0.31366609 0.65000378 0.51135816 -0.22036367 -215.10718 0 1629000 -215.10719 -215.10719 -0.29421406 -0.59382821 -0.4907186 0.20190464 -215.10719 0 1629100 -215.1072 -215.1072 -0.12230344 -0.38784223 -0.33139058 0.35232249 -215.1072 0 1629200 -215.1072 -215.1072 -0.10260425 -0.044372599 -0.14215613 -0.12128402 -215.1072 0 1629300 -215.1072 -215.1072 -0.010870925 -0.017540079 -0.0051420616 -0.0099306342 -215.1072 0 1629400 -215.1072 -215.1072 -8.3884519e-05 -6.4801138e-05 2.5771267e-05 -0.00021262369 -215.1072 0 1629500 -215.1072 -215.1072 -5.3926317e-06 2.7444317e-05 -1.2930406e-05 -3.0691806e-05 -215.1072 0 1629515 -215.1072 -215.1072 2.8460246e-07 -2.3980011e-07 1.1060997e-06 -1.2492236e-08 -215.1072 0 Loop time of 30.3636 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.105984376 -215.107197118 -215.107197118 Force two-norm initial, final = 0.399768 4.41213e-08 Force max component initial, final = 0.372744 1.04989e-08 Final line search alpha, max atom move = 1 1.04989e-08 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.323 | 27.323 | 27.323 | 0.0 | 89.99 Neigh | 1.3013 | 1.3013 | 1.3013 | 0.0 | 4.29 Comm | 0.40705 | 0.40705 | 0.40705 | 0.0 | 1.34 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.00 Modify | 0.0018356 | 0.0018356 | 0.0018356 | 0.0 | 0.01 Other | | 1.33 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 109 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629515 -215.04414 -215.04414 27.623931 -46.312261 -21.039046 150.2231 -215.04414 0 1629600 -215.04596 -215.04596 -0.68181055 0.75685854 -0.70549352 -2.0967967 -215.04596 0 1629700 -215.04598 -215.04598 -0.90956138 -1.1248337 -1.2432129 -0.36063756 -215.04598 0 1629800 -215.04598 -215.04598 0.23893688 -0.053629074 0.51002689 0.26041281 -215.04598 0 1629900 -215.04598 -215.04598 -0.12318399 -0.28290115 -0.17113108 0.084480266 -215.04598 0 1630000 -215.04598 -215.04598 -0.028106551 -0.058488109 -0.03464363 0.0088120874 -215.04598 0 1630100 -215.04598 -215.04598 -0.054169149 -0.070584995 -0.049417015 -0.042505436 -215.04598 0 1630200 -215.04598 -215.04598 0.041956605 0.038927647 -0.0089852752 0.095927444 -215.04598 0 1630300 -215.04598 -215.04598 -0.0030728292 -0.0020479113 -0.0010221372 -0.0061484391 -215.04598 0 1630400 -215.04598 -215.04598 -0.011670874 -0.0034728475 -0.014237516 -0.017302257 -215.04598 0 1630500 -215.04598 -215.04598 -0.0001397175 -4.2840052e-05 -0.00022747751 -0.00014883495 -215.04598 0 1630594 -215.04598 -215.04598 1.0631737e-07 5.4570073e-07 -1.5348099e-07 -7.3267627e-08 -215.04598 0 Loop time of 44.8259 on 1 procs for 1079 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.044144457 -215.045980256 -215.045980256 Force two-norm initial, final = 0.503718 1.00552e-07 Force max component initial, final = 0.467611 2.70546e-08 Final line search alpha, max atom move = 1 2.70546e-08 Iterations, force evaluations = 1079 2157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.234 | 41.234 | 41.234 | 0.0 | 91.99 Neigh | 1.1252 | 1.1252 | 1.1252 | 0.0 | 2.51 Comm | 0.84587 | 0.84587 | 0.84587 | 0.0 | 1.89 Output | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.00 Modify | 0.0029614 | 0.0029614 | 0.0029614 | 0.0 | 0.01 Other | | 1.617 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630594 -214.97536 -214.97536 30.238548 -63.259549 -15.270379 169.24557 -214.97536 0 1630600 -214.97684 -214.97684 0.10222895 0.71618985 -0.19959495 -0.20990805 -214.97684 0 1630700 -214.97762 -214.97762 1.9532511 3.5841828 0.96122501 1.3143454 -214.97762 0 1630800 -214.97763 -214.97763 -0.71559681 -0.067635078 -0.9320897 -1.1470656 -214.97763 0 1630900 -214.97764 -214.97764 0.38776493 0.96691063 0.44378767 -0.24740351 -214.97764 0 1631000 -214.97764 -214.97764 -0.093646482 0.21347474 -0.6038085 0.10939431 -214.97764 0 1631100 -214.97764 -214.97764 0.016067107 0.025115858 0.0070281112 0.016057352 -214.97764 0 1631200 -214.97764 -214.97764 0.0074796106 0.13131554 -0.0013299264 -0.10754678 -214.97764 0 1631300 -214.97764 -214.97764 0.005972052 0.008628999 -0.002800505 0.012087662 -214.97764 0 1631400 -214.97764 -214.97764 -9.831184e-08 2.1085552e-05 -1.7988776e-05 -3.3917119e-06 -214.97764 0 1631500 -214.97764 -214.97764 -5.9718554e-09 -9.2112958e-07 9.1556708e-07 -1.2353064e-08 -214.97764 0 1631600 -214.97764 -214.97764 -8.5058091e-11 4.3522317e-10 -3.5505619e-10 -3.3534126e-10 -214.97764 0 1631630 -214.97764 -214.97764 -4.0261083e-10 -1.4721586e-09 -5.4335452e-10 8.076806e-10 -214.97764 0 Loop time of 43.1215 on 1 procs for 1036 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.975364477 -214.977644648 -214.977644648 Force two-norm initial, final = 0.575616 5.57226e-12 Force max component initial, final = 0.526921 4.58554e-12 Final line search alpha, max atom move = 1 4.58554e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.815 | 39.815 | 39.815 | 0.0 | 92.33 Neigh | 1.0607 | 1.0607 | 1.0607 | 0.0 | 2.46 Comm | 0.63634 | 0.63634 | 0.63634 | 0.0 | 1.48 Output | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.00 Modify | 0.0028908 | 0.0028908 | 0.0028908 | 0.0 | 0.01 Other | | 1.606 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 89 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631630 -214.90396 -214.90396 32.403418 -72.737865 -9.8166398 179.76476 -214.90396 0 1631700 -214.90637 -214.90637 0.37199911 3.2240987 2.2044468 -4.3125481 -214.90637 0 1631800 -214.90643 -214.90643 0.17276542 -0.3433461 0.29118891 0.57045345 -214.90643 0 1631900 -214.90644 -214.90644 0.0094048319 0.27485678 0.10543545 -0.35207773 -214.90644 0 1632000 -214.90644 -214.90644 0.042347876 1.2620602 -1.5423198 0.40730327 -214.90644 0 1632100 -214.90644 -214.90644 -0.0034292739 -0.02360243 -0.0048791743 0.018193782 -214.90644 0 1632200 -214.90644 -214.90644 0.00056870159 0.00062758135 0.002188756 -0.0011102326 -214.90644 0 1632300 -214.90644 -214.90644 4.2190402e-06 -1.0263181e-05 4.7534638e-06 1.8166838e-05 -214.90644 0 1632378 -214.90644 -214.90644 9.3867131e-08 -8.4443088e-08 2.5478777e-07 1.112567e-07 -214.90644 0 Loop time of 31.3985 on 1 procs for 748 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -214.903956538 -214.906440863 -214.906440863 Force two-norm initial, final = 0.616035 3.21375e-08 Force max component initial, final = 0.559787 8.77031e-09 Final line search alpha, max atom move = 0.5 4.38516e-09 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.572 | 28.572 | 28.572 | 0.0 | 91.00 Neigh | 1.1463 | 1.1463 | 1.1463 | 0.0 | 3.65 Comm | 0.42925 | 0.42925 | 0.42925 | 0.0 | 1.37 Output | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.00 Modify | 0.0020041 | 0.0020041 | 0.0020041 | 0.0 | 0.01 Other | | 1.249 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75054 ave 75054 max 75054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75054 Ave neighs/atom = 647.017 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632378 -214.83389 -214.83389 32.090493 -76.898189 -5.8921485 179.06182 -214.83389 0 1632400 -214.83591 -214.83591 -4.3066472 -14.770729 -5.2833931 7.1341807 -214.83591 0 1632500 -214.83627 -214.83627 -1.3579982 -1.7844398 -0.7134824 -1.5760724 -214.83627 0 1632600 -214.83628 -214.83628 -0.72951943 -0.56878115 -0.57805151 -1.0417256 -214.83628 0 1632700 -214.83628 -214.83628 -0.99269333 -0.52661984 -0.55321074 -1.8982494 -214.83628 0 1632800 -214.83629 -214.83629 0.0031071427 -0.057121202 -0.021146861 0.08758949 -214.83629 0 1632900 -214.83629 -214.83629 0.021078254 -0.0089333598 0.039687734 0.032480389 -214.83629 0 1633000 -214.83629 -214.83629 0.010949044 0.014922085 0.016120127 0.0018049215 -214.83629 0 1633073 -214.83629 -214.83629 -0.0051153714 -0.0025462844 -0.0080193082 -0.0047805216 -214.83629 0 Loop time of 28.8111 on 1 procs for 695 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.833886175 -214.836290442 -214.836290442 Force two-norm initial, final = 0.618353 3.0448e-05 Force max component initial, final = 0.557725 2.49815e-05 Final line search alpha, max atom move = 1 2.49815e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.781 | 26.781 | 26.781 | 0.0 | 92.95 Neigh | 0.66101 | 0.66101 | 0.66101 | 0.0 | 2.29 Comm | 0.40684 | 0.40684 | 0.40684 | 0.0 | 1.41 Output | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.00 Modify | 0.0018547 | 0.0018547 | 0.0018547 | 0.0 | 0.01 Other | | 0.9603 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 65 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633073 -214.7684 -214.7684 29.852396 -76.314862 -3.2892699 169.16132 -214.7684 0 1633100 -214.77031 -214.77031 5.0669419 -12.767116 4.0689251 23.899017 -214.77031 0 1633200 -214.77049 -214.77049 -0.56402985 -2.2866011 0.85732783 -0.26281629 -214.77049 0 1633300 -214.7705 -214.7705 -0.0029498127 0.077017552 0.028493205 -0.1143602 -214.7705 0 1633400 -214.7705 -214.7705 -0.060488057 -0.02621918 -0.06969926 -0.085545732 -214.7705 0 1633500 -214.7705 -214.7705 -4.7635594e-05 0.00063578254 -0.00038212573 -0.00039656358 -214.7705 0 1633600 -214.7705 -214.7705 -2.1106453e-06 -2.6991401e-05 2.5781801e-05 -5.1223369e-06 -214.7705 0 1633700 -214.7705 -214.7705 -1.1317011e-06 -1.1203228e-06 -1.1373013e-06 -1.1374792e-06 -214.7705 0 1633711 -214.7705 -214.7705 -3.9546794e-07 -3.6253846e-07 -3.7053176e-07 -4.5333361e-07 -214.7705 0 Loop time of 26.9067 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.768395216 -214.770499012 -214.770499012 Force two-norm initial, final = 0.588536 2.66173e-09 Force max component initial, final = 0.52701 1.41207e-09 Final line search alpha, max atom move = 1 1.41207e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.484 | 24.484 | 24.484 | 0.0 | 90.99 Neigh | 1.1106 | 1.1106 | 1.1106 | 0.0 | 4.13 Comm | 0.43057 | 0.43057 | 0.43057 | 0.0 | 1.60 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.0017858 | 0.0017858 | 0.0017858 | 0.0 | 0.01 Other | | 0.8798 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633711 -214.71009 -214.71009 27.214952 -70.131829 -1.0559265 152.83261 -214.71009 0 1633800 -214.71171 -214.71171 2.580507 2.9810895 1.4219036 3.3385278 -214.71171 0 1633900 -214.71176 -214.71176 0.090159888 -0.17349401 0.1102832 0.33369047 -214.71176 0 1634000 -214.71176 -214.71176 -0.14170764 -0.13606336 -0.33505503 0.045995474 -214.71176 0 1634100 -214.71176 -214.71176 0.29918434 -0.19267129 0.2974884 0.7927359 -214.71176 0 1634200 -214.71176 -214.71176 0.017441112 0.0052652029 0.032519826 0.014538307 -214.71176 0 1634300 -214.71176 -214.71176 -0.0013927659 -0.0011908907 -0.0022950609 -0.00069234598 -214.71176 0 1634400 -214.71176 -214.71176 1.5233787e-06 7.7026237e-05 -3.561439e-05 -3.6841711e-05 -214.71176 0 1634500 -214.71176 -214.71176 1.0564343e-08 1.0087287e-08 9.9374117e-09 1.1668331e-08 -214.71176 0 1634578 -214.71176 -214.71176 1.3466796e-09 2.2639006e-09 1.2942512e-08 -1.1166374e-08 -214.71176 0 Loop time of 36.1691 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.710086479 -214.711763128 -214.711763128 Force two-norm initial, final = 0.533075 5.38355e-11 Force max component initial, final = 0.476244 4.03353e-11 Final line search alpha, max atom move = 1 4.03353e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.939 | 32.939 | 32.939 | 0.0 | 91.07 Neigh | 1.0981 | 1.0981 | 1.0981 | 0.0 | 3.04 Comm | 0.72432 | 0.72432 | 0.72432 | 0.0 | 2.00 Output | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.00 Modify | 0.0023129 | 0.0023129 | 0.0023129 | 0.0 | 0.01 Other | | 1.404 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 100 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634578 -214.66094 -214.66094 22.766913 -61.345527 -0.012036676 129.6583 -214.66094 0 1634600 -214.66198 -214.66198 3.6348815 -3.6789625 10.222613 4.3609945 -214.66198 0 1634700 -214.66213 -214.66213 0.37428596 0.10860632 0.74421752 0.27003405 -214.66213 0 1634800 -214.66214 -214.66214 -0.10381428 -0.16745832 -0.26404647 0.12006196 -214.66214 0 1634900 -214.66214 -214.66214 0.047061311 -0.012483038 0.11601658 0.037650393 -214.66214 0 1635000 -214.66214 -214.66214 0.0003193228 0.00077199688 0.00085364128 -0.00066766978 -214.66214 0 1635100 -214.66214 -214.66214 -2.5438252e-05 3.8946414e-05 -3.9927061e-05 -7.533411e-05 -214.66214 0 1635200 -214.66214 -214.66214 8.0193048e-08 1.9263231e-07 5.3296927e-09 4.2617138e-08 -214.66214 0 1635300 -214.66214 -214.66214 7.3939121e-09 -1.0330149e-08 2.0790507e-08 1.1721379e-08 -214.66214 0 1635400 -214.66214 -214.66214 -1.3530055e-09 -3.6171984e-09 -1.5488816e-09 1.1070634e-09 -214.66214 0 1635420 -214.66214 -214.66214 -8.309278e-10 -1.1071966e-09 1.1507359e-09 -2.5363228e-09 -214.66214 0 Loop time of 34.8869 on 1 procs for 842 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.66094234 -214.662135627 -214.662135627 Force two-norm initial, final = 0.454646 9.4423e-12 Force max component initial, final = 0.404113 7.90413e-12 Final line search alpha, max atom move = 1 7.90413e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.725 | 31.725 | 31.725 | 0.0 | 90.94 Neigh | 0.91083 | 0.91083 | 0.91083 | 0.0 | 2.61 Comm | 0.74405 | 0.74405 | 0.74405 | 0.0 | 2.13 Output | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.00 Modify | 0.0022984 | 0.0022984 | 0.0022984 | 0.0 | 0.01 Other | | 1.505 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635420 -214.62239 -214.62239 17.76602 -49.255459 0.51470465 102.03881 -214.62239 0 1635500 -214.62312 -214.62312 1.443683 5.5865532 -5.8338628 4.5783587 -214.62312 0 1635600 -214.62313 -214.62313 0.10786091 -0.30315455 -0.37934377 1.0060811 -214.62313 0 1635700 -214.62313 -214.62313 -0.012087662 -0.014608058 -0.011029836 -0.010625091 -214.62313 0 1635800 -214.62313 -214.62313 -0.0022873435 0.010224591 0.020789647 -0.037876268 -214.62313 0 1635900 -214.62313 -214.62313 -0.00011184226 -7.8716911e-06 -0.00016406333 -0.00016359176 -214.62313 0 1636000 -214.62313 -214.62313 -1.6419959e-05 -3.8393033e-05 7.5189951e-06 -1.8385839e-05 -214.62313 0 1636100 -214.62313 -214.62313 -2.43127e-06 -2.3194733e-06 -4.687064e-06 -2.872729e-07 -214.62313 0 1636200 -214.62313 -214.62313 -3.0298677e-08 -4.1232654e-08 -2.6629709e-08 -2.3033667e-08 -214.62313 0 Loop time of 31.9025 on 1 procs for 780 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.622391112 -214.623129438 -214.623129438 Force two-norm initial, final = 0.359128 1.69561e-10 Force max component initial, final = 0.318086 1.28572e-10 Final line search alpha, max atom move = 1 1.28572e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.547 | 29.547 | 29.547 | 0.0 | 92.62 Neigh | 0.54099 | 0.54099 | 0.54099 | 0.0 | 1.70 Comm | 0.47848 | 0.47848 | 0.47848 | 0.0 | 1.50 Output | 0.016715 | 0.016715 | 0.016715 | 0.0 | 0.05 Modify | 0.02251 | 0.02251 | 0.02251 | 0.0 | 0.07 Other | | 1.297 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 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 : 1636200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636200 -214.59543 -214.59543 12.451423 -34.617215 0.4405967 71.530887 -214.59543 0 1636300 -214.59579 -214.59579 0.076218984 -1.0919459 0.70546755 0.61513532 -214.59579 0 1636400 -214.59579 -214.59579 -0.069977223 -0.24578575 0.13640071 -0.10054664 -214.59579 0 1636500 -214.59579 -214.59579 -0.023601184 0.031447236 -0.080466544 -0.021784244 -214.59579 0 1636600 -214.59579 -214.59579 -1.6177218e-05 -6.2130034e-05 8.5370799e-05 -7.1772421e-05 -214.59579 0 1636700 -214.59579 -214.59579 -2.7499883e-07 -2.5111893e-07 -1.8978026e-06 1.323925e-06 -214.59579 0 1636800 -214.59579 -214.59579 -3.0344585e-09 1.7379044e-09 -4.6399744e-09 -6.2013055e-09 -214.59579 0 1636871 -214.59579 -214.59579 3.8642687e-10 3.4885629e-10 9.6824928e-12 8.0074183e-10 -214.59579 0 Loop time of 27.7423 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.595427721 -214.595791346 -214.595791346 Force two-norm initial, final = 0.251914 3.72518e-12 Force max component initial, final = 0.223015 2.49635e-12 Final line search alpha, max atom move = 1 2.49635e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.391 | 25.391 | 25.391 | 0.0 | 91.52 Neigh | 0.61288 | 0.61288 | 0.61288 | 0.0 | 2.21 Comm | 0.51349 | 0.51349 | 0.51349 | 0.0 | 1.85 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0018282 | 0.0018282 | 0.0018282 | 0.0 | 0.01 Other | | 1.223 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 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 : 1636871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636871 -214.58068 -214.58068 7.0202116 -19.124375 0.61276623 39.572243 -214.58068 0 1636900 -214.58078 -214.58078 2.7818732 1.2902865 1.866869 5.1884642 -214.58078 0 1637000 -214.58079 -214.58079 0.28962523 0.068636085 0.68621512 0.11402449 -214.58079 0 1637100 -214.58079 -214.58079 0.13718974 0.38460915 0.0605758 -0.033615719 -214.58079 0 1637200 -214.58079 -214.58079 -0.044578621 -0.050086683 -0.039987786 -0.043661395 -214.58079 0 1637300 -214.58079 -214.58079 0.00060223791 -0.0078138219 0.028439304 -0.018818768 -214.58079 0 1637400 -214.58079 -214.58079 0.00023285527 0.004366239 -0.0097702725 0.0061025993 -214.58079 0 1637500 -214.58079 -214.58079 0.000216772 0.00024054279 0.00022265027 0.00018712294 -214.58079 0 1637600 -214.58079 -214.58079 -1.0324123e-05 -0.00044695784 0.00015920381 0.00025678165 -214.58079 0 1637700 -214.58079 -214.58079 -1.9715145e-09 2.4811997e-08 5.953581e-08 -9.026235e-08 -214.58079 0 1637795 -214.58079 -214.58079 -8.6079843e-09 -1.2975193e-08 -8.9796454e-09 -3.869115e-09 -214.58079 0 Loop time of 37.4703 on 1 procs for 924 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.580678526 -214.580792359 -214.580792359 Force two-norm initial, final = 0.139381 5.29271e-11 Force max component initial, final = 0.123388 4.0462e-11 Final line search alpha, max atom move = 1 4.0462e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.086 | 35.086 | 35.086 | 0.0 | 93.64 Neigh | 0.28028 | 0.28028 | 0.28028 | 0.0 | 0.75 Comm | 0.63134 | 0.63134 | 0.63134 | 0.0 | 1.68 Output | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.00 Modify | 0.0025015 | 0.0025015 | 0.0025015 | 0.0 | 0.01 Other | | 1.47 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74702 ave 74702 max 74702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74702 Ave neighs/atom = 643.983 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 : 1637795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637795 -214.57848 -214.57848 1.0226312 -3.0485 0.2801866 5.8362071 -214.57848 0 1637800 -214.57848 -214.57848 -0.589311 -0.015812302 -1.3130486 -0.43907213 -214.57848 0 1637900 -214.57849 -214.57849 -0.13101194 -0.022652732 -0.24184388 -0.12853922 -214.57849 0 1638000 -214.57849 -214.57849 0.11633854 -0.031006973 -0.015693845 0.39571643 -214.57849 0 1638100 -214.57849 -214.57849 0.012234122 0.063519746 0.13835954 -0.16517692 -214.57849 0 1638177 -214.57849 -214.57849 -0.0017077282 -0.0086030933 0.00084746569 0.002632443 -214.57849 0 Loop time of 15.5147 on 1 procs for 382 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.578478183 -214.578486555 -214.578486555 Force two-norm initial, final = 0.0217002 4.08124e-05 Force max component initial, final = 0.0181986 2.68269e-05 Final line search alpha, max atom move = 1 2.68269e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.59 | 14.59 | 14.59 | 0.0 | 94.04 Neigh | 0.089403 | 0.089403 | 0.089403 | 0.0 | 0.58 Comm | 0.20634 | 0.20634 | 0.20634 | 0.0 | 1.33 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.021462 | 0.021462 | 0.021462 | 0.0 | 0.14 Other | | 0.6069 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74670 ave 74670 max 74670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74670 Ave neighs/atom = 643.707 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 : 1638177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638177 -214.58888 -214.58888 -4.4955595 13.22369 -0.1478528 -26.562516 -214.58888 0 1638200 -214.58894 -214.58894 -1.004815 -0.68268867 -1.1603289 -1.1714275 -214.58894 0 1638300 -214.58894 -214.58894 -0.15346955 0.15779986 -0.27470844 -0.34350008 -214.58894 0 1638400 -214.58894 -214.58894 -0.025200036 0.027635731 -0.10711731 0.0038814684 -214.58894 0 1638500 -214.58894 -214.58894 -0.010679233 0.0029359891 -0.062330681 0.027356993 -214.58894 0 1638600 -214.58894 -214.58894 0.00086412786 0.005557502 -0.0031224355 0.00015731709 -214.58894 0 1638700 -214.58894 -214.58894 0.00029243806 0.00018266361 0.0003614478 0.00033320277 -214.58894 0 1638800 -214.58894 -214.58894 2.7176055e-06 6.5538864e-06 1.974844e-07 1.4014459e-06 -214.58894 0 1638875 -214.58894 -214.58894 -2.7810512e-07 -3.7258017e-08 9.9483381e-08 -8.9654071e-07 -214.58894 0 Loop time of 28.154 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 = -214.588884294 -214.58894125 -214.58894125 Force two-norm initial, final = 0.0942433 2.83252e-09 Force max component initial, final = 0.0828288 2.79571e-09 Final line search alpha, max atom move = 1 2.79571e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.155 | 26.155 | 26.155 | 0.0 | 92.90 Neigh | 0.052911 | 0.052911 | 0.052911 | 0.0 | 0.19 Comm | 0.4652 | 0.4652 | 0.4652 | 0.0 | 1.65 Output | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.00 Modify | 0.0019803 | 0.0019803 | 0.0019803 | 0.0 | 0.01 Other | | 1.479 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74690 ave 74690 max 74690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74690 Ave neighs/atom = 643.879 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 : 1638875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638875 -214.61165 -214.61165 -10.321869 28.407849 -0.35430055 -59.019157 -214.61165 0 1638900 -214.61188 -214.61188 -0.43809683 -1.3622247 4.5028744 -4.4549401 -214.61188 0 1639000 -214.6119 -214.6119 -0.052679947 -0.075220368 0.2674382 -0.35025767 -214.6119 0 1639100 -214.6119 -214.6119 0.1328751 -0.016405977 0.18998704 0.22504424 -214.6119 0 1639200 -214.6119 -214.6119 0.0003321751 -0.0080132043 0.018248438 -0.0092387083 -214.6119 0 1639300 -214.6119 -214.6119 0.0057163357 -0.00070555573 0.0037340278 0.014120535 -214.6119 0 1639400 -214.6119 -214.6119 2.9662548e-05 0.00012024137 -0.0001232195 9.1965781e-05 -214.6119 0 1639500 -214.6119 -214.6119 4.5066382e-07 -6.4939375e-06 4.3695321e-06 3.4763969e-06 -214.6119 0 1639506 -214.6119 -214.6119 4.0996239e-06 4.8438561e-06 1.1278629e-05 -3.8236134e-06 -214.6119 0 Loop time of 25.8703 on 1 procs for 631 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.611648173 -214.611901698 -214.611901698 Force two-norm initial, final = 0.207651 4.01839e-08 Force max component initial, final = 0.18403 3.51666e-08 Final line search alpha, max atom move = 1 3.51666e-08 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.009 | 24.009 | 24.009 | 0.0 | 92.80 Neigh | 0.41036 | 0.41036 | 0.41036 | 0.0 | 1.59 Comm | 0.36847 | 0.36847 | 0.36847 | 0.0 | 1.42 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.0017567 | 0.0017567 | 0.0017567 | 0.0 | 0.01 Other | | 1.081 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 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 : 1639506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639506 -214.64624 -214.64624 -15.712882 42.553732 -0.56731876 -89.125059 -214.64624 0 1639600 -214.64681 -214.64681 0.16868967 -0.011888461 -2.2442836 2.7622411 -214.64681 0 1639700 -214.64682 -214.64682 0.035760983 0.042747284 0.021181552 0.043354115 -214.64682 0 1639800 -214.64682 -214.64682 0.0015712883 -0.0071940017 -0.0056041422 0.017512009 -214.64682 0 1639900 -214.64682 -214.64682 -0.00014006947 -0.00066456836 0.00012635416 0.00011800578 -214.64682 0 1640000 -214.64682 -214.64682 0.0001379545 9.1563518e-06 -0.00015543504 0.0005601422 -214.64682 0 1640100 -214.64682 -214.64682 8.1183361e-06 2.2651787e-05 -1.3168937e-05 1.4872158e-05 -214.64682 0 1640200 -214.64682 -214.64682 3.2263492e-07 1.0318395e-08 4.0249692e-07 5.5508945e-07 -214.64682 0 1640247 -214.64682 -214.64682 6.166469e-09 3.1982341e-09 -2.0942805e-09 1.7395453e-08 -214.64682 0 Loop time of 30.4895 on 1 procs for 741 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.646238957 -214.64681733 -214.64681733 Force two-norm initial, final = 0.313033 2.73913e-10 Force max component initial, final = 0.277881 7.22924e-11 Final line search alpha, max atom move = 1 7.22924e-11 Iterations, force evaluations = 741 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.04 | 28.04 | 28.04 | 0.0 | 91.97 Neigh | 0.64048 | 0.64048 | 0.64048 | 0.0 | 2.10 Comm | 0.4202 | 0.4202 | 0.4202 | 0.0 | 1.38 Output | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.00 Modify | 0.0020783 | 0.0020783 | 0.0020783 | 0.0 | 0.01 Other | | 1.386 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640247 -214.69179 -214.69179 -20.463868 54.62451 -0.086462201 -115.92965 -214.69179 0 1640300 -214.69271 -214.69271 2.6617405 -0.1081529 2.3759343 5.7174402 -214.69271 0 1640400 -214.69277 -214.69277 0.38103098 -1.0329028 0.71983323 1.4561625 -214.69277 0 1640500 -214.69278 -214.69278 -0.3767015 0.2415154 -1.1391523 -0.23246756 -214.69278 0 1640600 -214.69278 -214.69278 0.25649029 0.73414042 3.2509226 -3.2155922 -214.69278 0 1640700 -214.69278 -214.69278 -0.010172139 -0.012648539 0.11938882 -0.13725669 -214.69278 0 1640800 -214.69278 -214.69278 0.055197592 0.036459005 0.021980685 0.10715309 -214.69278 0 1640900 -214.69278 -214.69278 0.005899447 -0.0046704748 0.0023771082 0.019991708 -214.69278 0 1641000 -214.69278 -214.69278 -1.8955572e-06 -0.00024901345 -0.00029214709 0.00053547386 -214.69278 0 1641100 -214.69278 -214.69278 2.8777551e-07 -1.4909694e-07 4.5342232e-07 5.5900115e-07 -214.69278 0 Loop time of 36.6908 on 1 procs for 853 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.691790527 -214.692783295 -214.692783295 Force two-norm initial, final = 0.406195 2.38503e-09 Force max component initial, final = 0.361408 1.74287e-09 Final line search alpha, max atom move = 1 1.74287e-09 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.685 | 32.685 | 32.685 | 0.0 | 89.08 Neigh | 2.1952 | 2.1952 | 2.1952 | 0.0 | 5.98 Comm | 0.57231 | 0.57231 | 0.57231 | 0.0 | 1.56 Output | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.00 Modify | 0.0023396 | 0.0023396 | 0.0023396 | 0.0 | 0.01 Other | | 1.236 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 188 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641100 -214.74702 -214.74702 -24.824823 63.833761 0.7168341 -139.02506 -214.74702 0 1641200 -214.74846 -214.74846 0.8922405 -0.22507103 2.8068591 0.094933448 -214.74846 0 1641300 -214.74847 -214.74847 0.10101423 -0.006806287 0.28068299 0.02916599 -214.74847 0 1641400 -214.74847 -214.74847 -0.010570267 -0.088649436 0.03596483 0.020973805 -214.74847 0 1641500 -214.74847 -214.74847 0.0027676734 0.011675168 -0.028351086 0.024978939 -214.74847 0 1641600 -214.74847 -214.74847 -0.00017129546 0.0018468378 -5.2814986e-05 -0.0023079093 -214.74847 0 1641652 -214.74847 -214.74847 -1.4786392e-05 2.993356e-05 -1.7707678e-05 -5.658506e-05 -214.74847 0 Loop time of 23.0372 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.747020422 -214.748473752 -214.748473752 Force two-norm initial, final = 0.484919 4.59527e-07 Force max component initial, final = 0.433337 1.76398e-07 Final line search alpha, max atom move = 1 1.76398e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.082 | 21.082 | 21.082 | 0.0 | 91.51 Neigh | 0.71225 | 0.71225 | 0.71225 | 0.0 | 3.09 Comm | 0.34986 | 0.34986 | 0.34986 | 0.0 | 1.52 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0014608 | 0.0014608 | 0.0014608 | 0.0 | 0.01 Other | | 0.8915 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641652 -214.81016 -214.81016 -27.836842 70.361828 2.2346289 -156.10698 -214.81016 0 1641700 -214.81197 -214.81197 -0.48012682 -0.65156755 0.23433496 -1.0231479 -214.81197 0 1641800 -214.81204 -214.81204 1.2198081 0.084389789 2.6860078 0.88902662 -214.81204 0 1641900 -214.81204 -214.81204 0.04041111 0.054786687 0.051950941 0.014495702 -214.81204 0 1642000 -214.81204 -214.81204 0.10135549 0.05502322 0.13895638 0.11008687 -214.81204 0 1642100 -214.81204 -214.81204 0.002759685 -0.039473991 0.051912486 -0.0041594402 -214.81204 0 1642200 -214.81204 -214.81204 -3.9239401e-05 0.00011656052 -7.060417e-05 -0.00016367455 -214.81204 0 1642300 -214.81204 -214.81204 -4.8142344e-07 -1.2693616e-06 7.4794904e-07 -9.2285779e-07 -214.81204 0 1642400 -214.81204 -214.81204 2.191462e-08 -6.8348137e-07 -2.2644156e-07 9.7566679e-07 -214.81204 0 1642456 -214.81204 -214.81204 2.7532536e-08 -1.6985855e-08 4.0568038e-08 5.9015426e-08 -214.81204 0 Loop time of 33.3098 on 1 procs for 804 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.810156997 -214.812039711 -214.812039711 Force two-norm initial, final = 0.542921 2.30213e-10 Force max component initial, final = 0.486484 1.83944e-10 Final line search alpha, max atom move = 1 1.83944e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.463 | 30.463 | 30.463 | 0.0 | 91.45 Neigh | 0.86837 | 0.86837 | 0.86837 | 0.0 | 2.61 Comm | 0.681 | 0.681 | 0.681 | 0.0 | 2.04 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.00 Modify | 0.0022094 | 0.0022094 | 0.0022094 | 0.0 | 0.01 Other | | 1.294 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642456 -214.8788 -214.8788 -29.718318 73.168958 4.6828036 -167.00671 -214.8788 0 1642500 -214.88088 -214.88088 4.1752011 20.27195 8.5124023 -16.258749 -214.88088 0 1642600 -214.88101 -214.88101 0.32505056 0.072542281 0.33861478 0.56399461 -214.88101 0 1642700 -214.88101 -214.88101 -0.09380032 -0.10812746 0.28027789 -0.4535514 -214.88101 0 1642800 -214.88101 -214.88101 -0.66393803 -0.80721172 -0.90386724 -0.28073514 -214.88101 0 1642900 -214.88101 -214.88101 0.0028285982 0.0052442351 0.015262934 -0.012021374 -214.88101 0 1643000 -214.88101 -214.88101 0.0087447732 0.028340684 0.028247018 -0.030353383 -214.88101 0 1643100 -214.88101 -214.88101 0.00049804527 0.00079921937 0.00043973604 0.00025518039 -214.88101 0 1643200 -214.88101 -214.88101 0.00065737134 0.0007004275 0.00059406542 0.0006776211 -214.88101 0 1643252 -214.88101 -214.88101 -1.0229771e-09 2.1541057e-08 2.5381398e-08 -4.9991386e-08 -214.88101 0 Loop time of 33.352 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.87879741 -214.881011392 -214.881011392 Force two-norm initial, final = 0.578374 4.24238e-10 Force max component initial, final = 0.520338 1.55788e-10 Final line search alpha, max atom move = 1 1.55788e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.375 | 30.375 | 30.375 | 0.0 | 91.08 Neigh | 1.09 | 1.09 | 1.09 | 0.0 | 3.27 Comm | 0.59109 | 0.59109 | 0.59109 | 0.0 | 1.77 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.00 Modify | 0.0022216 | 0.0022216 | 0.0022216 | 0.0 | 0.01 Other | | 1.293 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75046 ave 75046 max 75046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75046 Ave neighs/atom = 646.948 Neighbor list builds = 99 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643252 -214.94992 -214.94992 -30.456874 70.818452 8.4006796 -170.58975 -214.94992 0 1643300 -214.95212 -214.95212 0.47051973 3.5784439 0.66740542 -2.8342901 -214.95212 0 1643400 -214.95227 -214.95227 -0.62471199 -0.91459156 -1.2638494 0.30430497 -214.95227 0 1643500 -214.95229 -214.95229 1.2566789 2.6310535 1.5822332 -0.44324992 -214.95229 0 1643600 -214.95229 -214.95229 -0.12867759 0.09874365 -0.17371086 -0.31106556 -214.95229 0 1643700 -214.95229 -214.95229 0.07363831 0.14015865 -0.11214245 0.19289873 -214.95229 0 1643800 -214.95229 -214.95229 -0.00051483322 -0.013222538 -0.013366257 0.025044295 -214.95229 0 1643900 -214.95229 -214.95229 0.00077033103 0.00069066798 -0.00011610133 0.0017364264 -214.95229 0 1644000 -214.95229 -214.95229 -1.5667305e-05 -3.3454099e-05 6.1868684e-05 -7.54165e-05 -214.95229 0 1644100 -214.95229 -214.95229 -3.330733e-09 5.1638106e-07 1.0626e-06 -1.5889732e-06 -214.95229 0 1644200 -214.95229 -214.95229 4.4586371e-07 2.9090672e-07 3.8117423e-07 6.6551019e-07 -214.95229 0 1644300 -214.95229 -214.95229 1.3845181e-10 1.7285811e-10 -5.7379224e-10 8.1628957e-10 -214.95229 0 1644356 -214.95229 -214.95229 -3.9668283e-10 -7.2036526e-11 -1.0432027e-10 -1.0136917e-09 -214.95229 0 Loop time of 45.9547 on 1 procs for 1104 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.949923378 -214.952292066 -214.952292066 Force two-norm initial, final = 0.586469 3.64477e-12 Force max component initial, final = 0.53138 3.15831e-12 Final line search alpha, max atom move = 1 3.15831e-12 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.808 | 41.808 | 41.808 | 0.0 | 90.98 Neigh | 1.3773 | 1.3773 | 1.3773 | 0.0 | 3.00 Comm | 0.82308 | 0.82308 | 0.82308 | 0.0 | 1.79 Output | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.00 Modify | 0.023433 | 0.023433 | 0.023433 | 0.0 | 0.05 Other | | 1.923 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644356 -215.01988 -215.01988 -29.562493 63.730987 12.70756 -165.12603 -215.01988 0 1644400 -215.022 -215.022 -2.2424578 -0.014950299 3.7119223 -10.424345 -215.022 0 1644500 -215.02213 -215.02213 -1.3612795 0.036324072 -1.4632125 -2.65695 -215.02213 0 1644600 -215.02215 -215.02215 -0.47147629 -0.63322676 -0.70317379 -0.078028317 -215.02215 0 1644700 -215.02215 -215.02215 -0.23450777 -0.54768607 -0.50031347 0.34447624 -215.02215 0 1644800 -215.02216 -215.02216 0.20242962 0.35951478 0.14854813 0.099225937 -215.02216 0 1644900 -215.02216 -215.02216 -0.0042915145 -0.0020444552 -0.0022457412 -0.0085843471 -215.02216 0 1645000 -215.02216 -215.02216 -0.0145676 -0.022767909 -0.014370326 -0.0065645642 -215.02216 0 1645100 -215.02216 -215.02216 -4.2618237e-05 -0.00012170349 4.5299783e-05 -5.1451001e-05 -215.02216 0 1645200 -215.02216 -215.02216 -5.0158457e-08 -8.1844979e-08 -2.6008127e-08 -4.2622265e-08 -215.02216 0 1645300 -215.02216 -215.02216 5.7274482e-09 2.188434e-09 9.3243666e-09 5.6695441e-09 -215.02216 0 1645392 -215.02216 -215.02216 -3.1929791e-10 -9.9090193e-10 -4.7057595e-10 5.0358414e-10 -215.02216 0 Loop time of 42.8961 on 1 procs for 1036 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.019876898 -215.022157223 -215.022157223 Force two-norm initial, final = 0.563088 5.37047e-12 Force max component initial, final = 0.514243 3.08438e-12 Final line search alpha, max atom move = 1 3.08438e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.223 | 39.223 | 39.223 | 0.0 | 91.44 Neigh | 1.1238 | 1.1238 | 1.1238 | 0.0 | 2.62 Comm | 0.60391 | 0.60391 | 0.60391 | 0.0 | 1.41 Output | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.00 Modify | 0.023097 | 0.023097 | 0.023097 | 0.0 | 0.05 Other | | 1.922 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645392 -215.08449 -215.08449 -27.407043 50.389676 17.764323 -150.37513 -215.08449 0 1645400 -215.08572 -215.08572 -1.879832 -2.5471505 7.8121878 -10.904533 -215.08572 0 1645500 -215.08638 -215.08638 -5.2363538 -8.1557671 4.5986743 -12.151969 -215.08638 0 1645600 -215.08642 -215.08642 -0.33900326 0.61090852 -1.1707615 -0.45715681 -215.08642 0 1645700 -215.08643 -215.08643 -0.25734105 -0.77707686 0.59315026 -0.58809654 -215.08643 0 1645800 -215.08643 -215.08643 -0.07727236 -0.22050299 0.40243441 -0.4137485 -215.08643 0 1645900 -215.08643 -215.08643 0.057318567 0.046329019 0.06063089 0.064995791 -215.08643 0 1646000 -215.08643 -215.08643 0.044718928 0.067690681 0.043468769 0.022997334 -215.08643 0 1646100 -215.08643 -215.08643 -0.00040177142 -0.037387887 0.019794569 0.016388004 -215.08643 0 1646200 -215.08643 -215.08643 0.00014694401 0.00014197065 8.6153167e-05 0.00021270822 -215.08643 0 1646300 -215.08643 -215.08643 8.3541055e-07 -1.674199e-05 1.3859812e-05 5.3884096e-06 -215.08643 0 1646400 -215.08643 -215.08643 8.4158755e-08 -1.7230694e-07 -4.2958143e-08 4.6774134e-07 -215.08643 0 1646500 -215.08643 -215.08643 -6.5474415e-09 -5.7799029e-09 -9.6158904e-09 -4.2465311e-09 -215.08643 0 1646506 -215.08643 -215.08643 -1.4960618e-09 -1.7683231e-09 -4.2762594e-10 -2.2922363e-09 -215.08643 0 Loop time of 46.538 on 1 procs for 1114 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.084491753 -215.08642947 -215.08642947 Force two-norm initial, final = 0.506688 1.6718e-11 Force max component initial, final = 0.468205 7.13868e-12 Final line search alpha, max atom move = 1 7.13868e-12 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.156 | 42.156 | 42.156 | 0.0 | 90.58 Neigh | 1.4094 | 1.4094 | 1.4094 | 0.0 | 3.03 Comm | 0.94378 | 0.94378 | 0.94378 | 0.0 | 2.03 Output | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.00 Modify | 0.02351 | 0.02351 | 0.02351 | 0.0 | 0.05 Other | | 2.004 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 132 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646506 -215.13946 -215.13946 -22.711823 33.21073 24.747866 -126.09406 -215.13946 0 1646600 -215.14083 -215.14083 -0.52707404 0.19561732 -0.015113751 -1.7617257 -215.14083 0 1646700 -215.14085 -215.14085 -0.033713742 -0.2782221 0.19440339 -0.017322516 -215.14085 0 1646800 -215.14085 -215.14085 -0.06580174 0.037264633 -0.38603451 0.15136465 -215.14085 0 1646900 -215.14085 -215.14085 -0.0036241564 -0.023910986 0.0081554655 0.0048830509 -215.14085 0 1647000 -215.14085 -215.14085 -0.00059145943 0.00055249654 -0.006659951 0.0043330762 -215.14085 0 1647076 -215.14085 -215.14085 -0.0020175158 -0.002777967 -0.0018019806 -0.0014725997 -215.14085 0 Loop time of 23.9641 on 1 procs for 570 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.139459889 -215.140853637 -215.140853637 Force two-norm initial, final = 0.421624 1.13122e-05 Force max component initial, final = 0.392528 8.64494e-06 Final line search alpha, max atom move = 1 8.64494e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.661 | 21.661 | 21.661 | 0.0 | 90.39 Neigh | 0.93894 | 0.93894 | 0.93894 | 0.0 | 3.92 Comm | 0.47392 | 0.47392 | 0.47392 | 0.0 | 1.98 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.021945 | 0.021945 | 0.021945 | 0.0 | 0.09 Other | | 0.8676 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647076 -215.18086 -215.18086 -16.965771 11.503866 31.539862 -93.941042 -215.18086 0 1647100 -215.18152 -215.18152 -0.012195445 5.4645806 -4.4231507 -1.0780163 -215.18152 0 1647200 -215.18165 -215.18165 0.26957119 1.1313579 -0.11354674 -0.20909754 -215.18165 0 1647300 -215.18165 -215.18165 0.10000243 0.44627837 -0.25699048 0.1107194 -215.18165 0 1647400 -215.18165 -215.18165 -0.031515662 -0.18372235 0.24295441 -0.15377905 -215.18165 0 1647500 -215.18165 -215.18165 0.037967985 0.083863556 0.014373218 0.015667181 -215.18165 0 1647600 -215.18165 -215.18165 -0.14583688 -0.16040572 -0.16187678 -0.11522813 -215.18165 0 1647700 -215.18165 -215.18165 0.0074849225 0.01287322 0.0034129914 0.0061685563 -215.18165 0 1647800 -215.18165 -215.18165 0.00032655682 0.00024146814 9.5227261e-05 0.00064297506 -215.18165 0 1647900 -215.18165 -215.18165 4.6618093e-06 0.00050915235 0.00045487772 -0.00095004465 -215.18165 0 1647939 -215.18165 -215.18165 -0.00045560023 -0.00012492115 -0.00067052874 -0.0005713508 -215.18165 0 Loop time of 35.682 on 1 procs for 863 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.180863042 -215.181654041 -215.181654041 Force two-norm initial, final = 0.31689 2.77824e-06 Force max component initial, final = 0.292391 2.0866e-06 Final line search alpha, max atom move = 1 2.0866e-06 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.566 | 32.566 | 32.566 | 0.0 | 91.27 Neigh | 0.88428 | 0.88428 | 0.88428 | 0.0 | 2.48 Comm | 0.73421 | 0.73421 | 0.73421 | 0.0 | 2.06 Output | 0.020873 | 0.020873 | 0.020873 | 0.0 | 0.06 Modify | 0.0023899 | 0.0023899 | 0.0023899 | 0.0 | 0.01 Other | | 1.474 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647939 -215.20593 -215.20593 -10.188596 -12.385935 38.190451 -56.370305 -215.20593 0 1648000 -215.20621 -215.20621 -1.1231162 -1.5221717 0.62183405 -2.4690109 -215.20621 0 1648100 -215.20623 -215.20623 -0.71917857 0.43826305 -1.4015778 -1.194221 -215.20623 0 1648200 -215.20623 -215.20623 -0.064290472 0.17938636 0.059631407 -0.43188918 -215.20623 0 1648300 -215.20623 -215.20623 0.16191446 0.15098924 0.047912181 0.28684196 -215.20623 0 1648400 -215.20623 -215.20623 0.0083379629 0.00040210234 0.0089937638 0.015618022 -215.20623 0 1648500 -215.20623 -215.20623 0.0025339617 0.004882718 0.00047639637 0.0022427708 -215.20623 0 1648600 -215.20623 -215.20623 0.0058930863 0.012371405 -0.0065174033 0.011825257 -215.20623 0 1648700 -215.20623 -215.20623 2.791892e-05 0.00087812301 -0.00085300245 5.8636199e-05 -215.20623 0 1648749 -215.20623 -215.20623 8.2650596e-07 2.2416845e-05 -1.6862648e-05 -3.0746786e-06 -215.20623 0 Loop time of 33.4117 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.205927933 -215.20622832 -215.20622832 Force two-norm initial, final = 0.218821 1.2328e-07 Force max component initial, final = 0.175433 6.9763e-08 Final line search alpha, max atom move = 0.5 3.48815e-08 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.745 | 30.745 | 30.745 | 0.0 | 92.02 Neigh | 0.87237 | 0.87237 | 0.87237 | 0.0 | 2.61 Comm | 0.4728 | 0.4728 | 0.4728 | 0.0 | 1.42 Output | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.00 Modify | 0.0022564 | 0.0022564 | 0.0022564 | 0.0 | 0.01 Other | | 1.318 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648749 -215.21361 -215.21361 -3.4430298 -36.776198 43.329451 -16.882343 -215.21361 0 1648800 -215.21366 -215.21366 -0.08310416 0.0082579553 -0.16178518 -0.095785253 -215.21366 0 1648900 -215.21367 -215.21367 0.027225891 0.09095299 -0.0063694049 -0.0029059109 -215.21367 0 1649000 -215.21367 -215.21367 0.0015430385 0.013649432 -0.0053993801 -0.0036209367 -215.21367 0 1649100 -215.21367 -215.21367 0.00040107758 5.027198e-05 0.00070329239 0.00044966838 -215.21367 0 1649200 -215.21367 -215.21367 1.6948427e-07 2.0166112e-07 1.2800805e-07 1.7878365e-07 -215.21367 0 1649300 -215.21367 -215.21367 -3.9710531e-10 3.7798306e-09 -4.8315671e-09 -1.3957949e-10 -215.21367 0 1649400 -215.21367 -215.21367 -4.1012846e-10 -5.4783927e-10 -1.7485383e-10 -5.0769227e-10 -215.21367 0 1649500 -215.21367 -215.21367 -1.421478e-10 3.2354362e-11 -5.3819857e-10 7.9400795e-11 -215.21367 0 1649502 -215.21367 -215.21367 1.0351693e-09 1.332266e-09 4.5675319e-10 1.3164888e-09 -215.21367 0 Loop time of 30.5576 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.213608022 -215.213665278 -215.213665278 Force two-norm initial, final = 0.184996 6.06295e-12 Force max component initial, final = 0.134839 4.14652e-12 Final line search alpha, max atom move = 1 4.14652e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.51 | 28.51 | 28.51 | 0.0 | 93.30 Neigh | 0.17849 | 0.17849 | 0.17849 | 0.0 | 0.58 Comm | 0.481 | 0.481 | 0.481 | 0.0 | 1.57 Output | 0.020833 | 0.020833 | 0.020833 | 0.0 | 0.07 Modify | 0.0020907 | 0.0020907 | 0.0020907 | 0.0 | 0.01 Other | | 1.365 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 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 : 1649502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649502 -215.20487 -215.20487 3.2101386 -58.118209 47.213053 20.535571 -215.20487 0 1649600 -215.20496 -215.20496 0.13834641 0.41273738 -0.23275619 0.23505806 -215.20496 0 1649700 -215.20496 -215.20496 -0.12600726 -0.24050078 -0.1162728 -0.021248207 -215.20496 0 1649800 -215.20496 -215.20496 -0.027737735 -0.017475693 -0.040322413 -0.025415098 -215.20496 0 1649900 -215.20496 -215.20496 -0.0026246021 -0.0010979056 -0.0013548747 -0.0054210262 -215.20496 0 1650000 -215.20496 -215.20496 4.4224732e-05 2.4616372e-05 5.5794718e-05 5.2263107e-05 -215.20496 0 1650100 -215.20496 -215.20496 1.4734218e-08 2.7385503e-08 5.0836596e-07 -4.9154881e-07 -215.20496 0 1650200 -215.20496 -215.20496 -1.136663e-07 -1.9675341e-07 -3.8858349e-08 -1.0538714e-07 -215.20496 0 1650278 -215.20496 -215.20496 3.3993311e-09 3.825991e-09 5.1021526e-10 5.8617871e-09 -215.20496 0 Loop time of 31.4011 on 1 procs for 776 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.204874712 -215.204961626 -215.204961626 Force two-norm initial, final = 0.242122 2.36611e-11 Force max component initial, final = 0.180857 1.82404e-11 Final line search alpha, max atom move = 1 1.82404e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.657 | 29.657 | 29.657 | 0.0 | 94.45 Neigh | 0.14605 | 0.14605 | 0.14605 | 0.0 | 0.47 Comm | 0.41317 | 0.41317 | 0.41317 | 0.0 | 1.32 Output | 0.020814 | 0.020814 | 0.020814 | 0.0 | 0.07 Modify | 0.0021915 | 0.0021915 | 0.0021915 | 0.0 | 0.01 Other | | 1.161 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74822 ave 74822 max 74822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74822 Ave neighs/atom = 645.017 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 : 1650278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650278 -215.18246 -215.18246 9.8836745 -73.923826 50.437755 53.137094 -215.18246 0 1650300 -215.18272 -215.18272 -2.0922943 -1.2009402 -4.1807094 -0.89523333 -215.18272 0 1650400 -215.18276 -215.18276 -0.092005663 -0.6090755 -2.4020472 2.7351057 -215.18276 0 1650500 -215.18276 -215.18276 0.032109912 0.16960661 -0.018134269 -0.055142606 -215.18276 0 1650600 -215.18276 -215.18276 0.0024987026 0.00094972963 0.0036584632 0.002887915 -215.18276 0 1650700 -215.18276 -215.18276 0.00031205165 -0.00073583888 0.0013047682 0.00036722567 -215.18276 0 1650800 -215.18276 -215.18276 6.9784115e-08 2.4192247e-06 -2.4480115e-06 2.3813922e-07 -215.18276 0 1650900 -215.18276 -215.18276 1.2904035e-09 -1.2494565e-08 -1.3771774e-08 3.013755e-08 -215.18276 0 1650988 -215.18276 -215.18276 -3.5721681e-08 -2.6300601e-08 -4.9650583e-08 -3.121386e-08 -215.18276 0 Loop time of 29.129 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182457772 -215.182763284 -215.182763284 Force two-norm initial, final = 0.325887 2.016e-10 Force max component initial, final = 0.230046 1.54482e-10 Final line search alpha, max atom move = 1 1.54482e-10 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.004 | 27.004 | 27.004 | 0.0 | 92.71 Neigh | 0.47447 | 0.47447 | 0.47447 | 0.0 | 1.63 Comm | 0.5689 | 0.5689 | 0.5689 | 0.0 | 1.95 Output | 0.02078 | 0.02078 | 0.02078 | 0.0 | 0.07 Modify | 0.0019605 | 0.0019605 | 0.0019605 | 0.0 | 0.01 Other | | 1.059 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 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 : 1650988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650988 -215.15026 -215.15026 13.635775 -84.772667 49.909017 75.770974 -215.15026 0 1651000 -215.1507 -215.1507 3.7629994 8.4015173 -1.4293017 4.3167827 -215.1507 0 1651100 -215.15082 -215.15082 0.080354471 0.06277106 0.089188531 0.089103824 -215.15082 0 1651200 -215.15082 -215.15082 -0.044316419 -0.0043449784 0.10064924 -0.22925352 -215.15082 0 1651300 -215.15082 -215.15082 -0.012034737 -0.035688452 -0.0085632811 0.0081475214 -215.15082 0 1651400 -215.15082 -215.15082 0.008904844 0.0080015563 0.0039889856 0.01472399 -215.15082 0 1651500 -215.15082 -215.15082 4.4119276e-05 5.2675758e-05 4.0002759e-05 3.9679311e-05 -215.15082 0 1651599 -215.15082 -215.15082 6.7909249e-07 8.9437501e-07 4.0380506e-07 7.390974e-07 -215.15082 0 Loop time of 25.1167 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.150257487 -215.150821267 -215.150821267 Force two-norm initial, final = 0.389849 3.82854e-09 Force max component initial, final = 0.263824 2.78468e-09 Final line search alpha, max atom move = 1 2.78468e-09 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.248 | 23.248 | 23.248 | 0.0 | 92.56 Neigh | 0.46305 | 0.46305 | 0.46305 | 0.0 | 1.84 Comm | 0.32537 | 0.32537 | 0.32537 | 0.0 | 1.30 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.0015962 | 0.0015962 | 0.0015962 | 0.0 | 0.01 Other | | 1.079 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 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 : 1651599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651599 -215.18229 -215.18229 -13.35806 2.9649836 30.356026 -73.395188 -215.18229 0 1651600 -215.18233 -215.18233 8.6099267 5.1749067 12.860267 7.7946064 -215.18233 0 1651700 -215.18276 -215.18276 1.4411213 -1.1121302 2.0174213 3.4180728 -215.18276 0 1651800 -215.18278 -215.18278 0.20161045 -0.075266246 0.40754038 0.27255723 -215.18278 0 1651900 -215.18278 -215.18278 -0.050285407 0.020146119 0.13466111 -0.30566345 -215.18278 0 1652000 -215.18278 -215.18278 0.068722913 -0.045426009 0.109071 0.14252375 -215.18278 0 1652100 -215.18278 -215.18278 0.072332461 0.052102477 0.092123277 0.072771629 -215.18278 0 1652200 -215.18278 -215.18278 -0.010715853 -0.022732108 -0.017297386 0.0078819361 -215.18278 0 1652300 -215.18278 -215.18278 0.00062740413 -0.00063171634 -5.599613e-05 0.0025699249 -215.18278 0 1652400 -215.18278 -215.18278 4.9636399e-06 2.1560055e-05 7.749194e-06 -1.4418329e-05 -215.18278 0 1652500 -215.18278 -215.18278 8.499913e-07 1.4026065e-06 1.0062687e-06 1.4109864e-07 -215.18278 0 1652600 -215.18278 -215.18278 2.6204666e-08 2.7394754e-08 2.749221e-08 2.3727036e-08 -215.18278 0 1652700 -215.18278 -215.18278 4.8233227e-10 -3.415173e-10 1.1858171e-09 6.0269701e-10 -215.18278 0 1652704 -215.18278 -215.18278 1.6712553e-09 1.559847e-09 3.146777e-09 3.0714184e-10 -215.18278 0 Loop time of 46.105 on 1 procs for 1105 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182294854 -215.182778732 -215.182778732 Force two-norm initial, final = 0.252262 1.33768e-11 Force max component initial, final = 0.228436 9.79191e-12 Final line search alpha, max atom move = 1 9.79191e-12 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.15 | 42.15 | 42.15 | 0.0 | 91.42 Neigh | 1.4084 | 1.4084 | 1.4084 | 0.0 | 3.05 Comm | 0.77867 | 0.77867 | 0.77867 | 0.0 | 1.69 Output | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.00 Modify | 0.002902 | 0.002902 | 0.002902 | 0.0 | 0.01 Other | | 1.764 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 Neighbor list builds = 122 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652704 -215.14881 -215.14881 14.996377 -90.023328 54.691904 80.320554 -215.14881 0 1652800 -215.14941 -215.14941 -0.72373774 -2.342077 1.2828586 -1.1119949 -215.14941 0 1652900 -215.14942 -215.14942 -0.019429654 -0.026553712 0.017962153 -0.049697404 -215.14942 0 1653000 -215.14942 -215.14942 0.046883802 0.017617267 0.057711928 0.06532221 -215.14942 0 1653100 -215.14942 -215.14942 0.0084783259 0.018416202 -0.0050921554 0.012110931 -215.14942 0 1653166 -215.14942 -215.14942 2.0054295e-06 -1.5991385e-05 -1.6105473e-05 3.8113147e-05 -215.14942 0 Loop time of 19.4491 on 1 procs for 462 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.148806042 -215.149417892 -215.149417892 Force two-norm initial, final = 0.415708 2.55957e-07 Force max component initial, final = 0.280164 1.18598e-07 Final line search alpha, max atom move = 1 1.18598e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.71 | 17.71 | 17.71 | 0.0 | 91.06 Neigh | 0.74217 | 0.74217 | 0.74217 | 0.0 | 3.82 Comm | 0.40283 | 0.40283 | 0.40283 | 0.0 | 2.07 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0012834 | 0.0012834 | 0.0012834 | 0.0 | 0.01 Other | | 0.593 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74674 ave 74674 max 74674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74674 Ave neighs/atom = 643.741 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653166 -215.11292 -215.11292 15.467077 -88.050448 49.402994 85.048684 -215.11292 0 1653200 -215.11355 -215.11355 0.27804587 6.7460809 0.067825995 -5.9797693 -215.11355 0 1653300 -215.1136 -215.1136 -0.095597241 -0.059287504 -0.079699977 -0.14780424 -215.1136 0 1653400 -215.1136 -215.1136 0.017275362 0.095504752 -0.063070869 0.019392202 -215.1136 0 1653500 -215.1136 -215.1136 0.00060628332 -8.5518101e-05 -0.00055093962 0.0024553077 -215.1136 0 1653600 -215.1136 -215.1136 3.7475379e-05 3.9363725e-05 3.7773494e-05 3.5288917e-05 -215.1136 0 1653652 -215.1136 -215.1136 3.5614885e-08 -5.5138145e-07 7.5523145e-07 -9.7005342e-08 -215.1136 0 Loop time of 20.2324 on 1 procs for 486 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.112923673 -215.113597177 -215.113597177 Force two-norm initial, final = 0.414864 3.52946e-09 Force max component initial, final = 0.27405 2.35031e-09 Final line search alpha, max atom move = 1 2.35031e-09 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.407 | 18.407 | 18.407 | 0.0 | 90.98 Neigh | 0.67713 | 0.67713 | 0.67713 | 0.0 | 3.35 Comm | 0.24899 | 0.24899 | 0.24899 | 0.0 | 1.23 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0013704 | 0.0013704 | 0.0013704 | 0.0 | 0.01 Other | | 0.8977 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74322 ave 74322 max 74322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74322 Ave neighs/atom = 640.707 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 : 1653652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653652 -215.07837 -215.07837 15.483649 -79.889754 42.647815 83.692886 -215.07837 0 1653700 -215.07895 -215.07895 -0.45791653 -0.75162003 1.4757605 -2.09789 -215.07895 0 1653800 -215.07898 -215.07898 -0.23259703 -0.39352527 -0.18487487 -0.11939095 -215.07898 0 1653900 -215.07898 -215.07898 -0.36432623 -0.35890244 -0.43255406 -0.30152219 -215.07898 0 1654000 -215.07898 -215.07898 -0.098165144 -0.089199302 -0.13405267 -0.071243459 -215.07898 0 1654100 -215.07898 -215.07898 0.10512714 0.071488735 0.095630789 0.1482619 -215.07898 0 1654128 -215.07898 -215.07898 0.0027237254 -0.001043708 -0.0061371772 0.015352061 -215.07898 0 Loop time of 19.7287 on 1 procs for 476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.078367338 -215.078984647 -215.078984647 Force two-norm initial, final = 0.387831 6.8873e-05 Force max component initial, final = 0.260514 4.7781e-05 Final line search alpha, max atom move = 1 4.7781e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.023 | 18.023 | 18.023 | 0.0 | 91.36 Neigh | 0.66914 | 0.66914 | 0.66914 | 0.0 | 3.39 Comm | 0.33243 | 0.33243 | 0.33243 | 0.0 | 1.68 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.0013027 | 0.0013027 | 0.0013027 | 0.0 | 0.01 Other | | 0.7022 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74266 ave 74266 max 74266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74266 Ave neighs/atom = 640.224 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 : 1654128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654128 -215.04813 -215.04813 13.815018 -66.97858 34.789428 73.634206 -215.04813 0 1654200 -215.04859 -215.04859 0.46085429 -0.7588617 1.4862657 0.6551589 -215.04859 0 1654300 -215.0486 -215.0486 0.26425782 -0.028309272 0.55975339 0.26132934 -215.0486 0 1654400 -215.0486 -215.0486 0.7922731 -0.61482615 1.7329634 1.2586821 -215.0486 0 1654500 -215.0486 -215.0486 -0.003375766 -0.004023474 -6.364224e-05 -0.0060401818 -215.0486 0 1654600 -215.0486 -215.0486 0.0054649743 0.0058453819 0.0049834013 0.0055661396 -215.0486 0 1654700 -215.0486 -215.0486 0.00014941789 -0.00058064652 0.00060785004 0.00042105014 -215.0486 0 1654800 -215.0486 -215.0486 7.3150068e-05 -4.6366438e-05 -0.00011107342 0.00037689006 -215.0486 0 1654897 -215.0486 -215.0486 9.9555864e-08 -3.6387357e-07 -5.1372286e-07 1.176264e-06 -215.0486 0 Loop time of 31.5799 on 1 procs for 769 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.048129295 -215.048598331 -215.048598331 Force two-norm initial, final = 0.33185 3.70109e-08 Force max component initial, final = 0.229227 8.85594e-09 Final line search alpha, max atom move = 0.5 4.42797e-09 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.303 | 29.303 | 29.303 | 0.0 | 92.79 Neigh | 0.55178 | 0.55178 | 0.55178 | 0.0 | 1.75 Comm | 0.46739 | 0.46739 | 0.46739 | 0.0 | 1.48 Output | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.00 Modify | 0.0021033 | 0.0021033 | 0.0021033 | 0.0 | 0.01 Other | | 1.255 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74354 ave 74354 max 74354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74354 Ave neighs/atom = 640.983 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654897 -215.0245 -215.0245 10.117205 -52.080955 25.528719 56.90385 -215.0245 0 1654900 -215.02454 -215.02454 -6.4170678 -3.7830538 -23.124945 7.656795 -215.02454 0 1655000 -215.02478 -215.02478 -0.24593807 -0.58880302 0.00097668995 -0.1499879 -215.02478 0 1655100 -215.02478 -215.02478 -0.2690425 -0.50288872 0.096317518 -0.4005563 -215.02478 0 1655200 -215.02478 -215.02478 0.070524649 0.079083473 -0.048883543 0.18137402 -215.02478 0 1655300 -215.02478 -215.02478 0.011383527 0.0034296868 0.0038478645 0.026873031 -215.02478 0 1655400 -215.02478 -215.02478 -0.004616481 0.0044105569 -0.0064915972 -0.011768403 -215.02478 0 1655500 -215.02478 -215.02478 -0.0037827881 -0.013030818 0.010093626 -0.0084111724 -215.02478 0 1655504 -215.02478 -215.02478 -0.00089714326 -0.0059749854 0.0084193459 -0.0051357903 -215.02478 0 Loop time of 25.0194 on 1 procs for 607 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.024495277 -215.024778937 -215.024778937 Force two-norm initial, final = 0.255833 3.82688e-05 Force max component initial, final = 0.177161 2.62112e-05 Final line search alpha, max atom move = 1 2.62112e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.026 | 23.026 | 23.026 | 0.0 | 92.03 Neigh | 0.46302 | 0.46302 | 0.46302 | 0.0 | 1.85 Comm | 0.53487 | 0.53487 | 0.53487 | 0.0 | 2.14 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.00 Modify | 0.0016649 | 0.0016649 | 0.0016649 | 0.0 | 0.01 Other | | 0.9931 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74354 ave 74354 max 74354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74354 Ave neighs/atom = 640.983 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 : 1655504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655504 -215.00904 -215.00904 6.6356159 -33.585196 15.998447 37.493597 -215.00904 0 1655600 -215.00916 -215.00916 -0.36307395 -0.77580667 -0.25006276 -0.063352412 -215.00916 0 1655700 -215.00916 -215.00916 0.19454823 0.45567375 -0.017565535 0.14553646 -215.00916 0 1655800 -215.00916 -215.00916 -0.049369766 -0.15535139 0.033071293 -0.025829196 -215.00916 0 1655900 -215.00916 -215.00916 0.074367697 0.17817336 -0.05249379 0.097423517 -215.00916 0 1656000 -215.00916 -215.00916 0.00084414554 -0.0029987887 0.0052848912 0.00024633412 -215.00916 0 1656100 -215.00916 -215.00916 0.0010753624 0.0017403847 0.0018156135 -0.00032991097 -215.00916 0 1656200 -215.00916 -215.00916 -1.230164e-05 -7.54267e-06 -1.4587324e-05 -1.4774925e-05 -215.00916 0 1656299 -215.00916 -215.00916 3.7059461e-08 1.8929962e-07 -1.4683891e-07 6.8717678e-08 -215.00916 0 Loop time of 32.6265 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.009038363 -215.009161879 -215.009161879 Force two-norm initial, final = 0.166365 7.7832e-10 Force max component initial, final = 0.116738 5.89492e-10 Final line search alpha, max atom move = 1 5.89492e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.41 | 30.41 | 30.41 | 0.0 | 93.21 Neigh | 0.52513 | 0.52513 | 0.52513 | 0.0 | 1.61 Comm | 0.3928 | 0.3928 | 0.3928 | 0.0 | 1.20 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.01858 | 0.01858 | 0.01858 | 0.0 | 0.06 Other | | 1.28 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74358 ave 74358 max 74358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74358 Ave neighs/atom = 641.017 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 : 1656299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656299 -215.00274 -215.00274 2.3190279 -14.104974 6.2858758 14.776182 -215.00274 0 1656300 -215.00274 -215.00274 -1.9681254 -2.831011 0.65596555 -3.7293309 -215.00274 0 1656400 -215.00276 -215.00276 0.097698441 0.11092656 0.11559996 0.066568799 -215.00276 0 1656500 -215.00276 -215.00276 0.029750932 0.017517523 -0.057024833 0.12876011 -215.00276 0 1656600 -215.00276 -215.00276 -0.0042314684 0.12966058 0.010824635 -0.15317962 -215.00276 0 1656700 -215.00276 -215.00276 0.0010582571 0.010492825 0.00061772258 -0.0079357758 -215.00276 0 1656800 -215.00276 -215.00276 0.00010053782 0.0044907373 -0.0069899953 0.0028008714 -215.00276 0 1656900 -215.00276 -215.00276 -0.00011838411 0.00015950036 -9.2562017e-05 -0.00042209068 -215.00276 0 1657000 -215.00276 -215.00276 0.00014758872 -1.7118261e-05 0.00028937355 0.00017051086 -215.00276 0 1657100 -215.00276 -215.00276 8.9117736e-09 -6.0264441e-09 3.831124e-08 -5.5494754e-09 -215.00276 0 1657184 -215.00276 -215.00276 1.1795286e-09 2.2362451e-09 2.807654e-10 1.0215753e-09 -215.00276 0 Loop time of 35.7619 on 1 procs for 885 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.002736747 -215.002760183 -215.002760183 Force two-norm initial, final = 0.06745 1.21436e-11 Force max component initial, final = 0.0460085 6.96345e-12 Final line search alpha, max atom move = 1 6.96345e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.602 | 33.602 | 33.602 | 0.0 | 93.96 Neigh | 0.11368 | 0.11368 | 0.11368 | 0.0 | 0.32 Comm | 0.62507 | 0.62507 | 0.62507 | 0.0 | 1.75 Output | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.00 Modify | 0.0024157 | 0.0024157 | 0.0024157 | 0.0 | 0.01 Other | | 1.418 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74382 ave 74382 max 74382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74382 Ave neighs/atom = 641.224 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 : 1657184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657184 -215.00594 -215.00594 -1.2760342 6.7396492 -3.0870149 -7.480737 -215.00594 0 1657200 -215.00595 -215.00595 0.026893345 -0.19362814 0.048182711 0.22612546 -215.00595 0 1657300 -215.00595 -215.00595 0.027483736 0.070711688 0.0021407888 0.0095987309 -215.00595 0 1657400 -215.00595 -215.00595 0.061111375 0.066797835 0.10850213 0.0080341602 -215.00595 0 1657500 -215.00595 -215.00595 0.0063783089 0.0048722787 0.0016373905 0.012625258 -215.00595 0 1657600 -215.00595 -215.00595 6.1994483e-06 -2.454929e-05 -2.2376913e-05 6.5524549e-05 -215.00595 0 1657661 -215.00595 -215.00595 -1.1836796e-08 1.2641451e-09 -1.1496409e-08 -2.5278126e-08 -215.00595 0 Loop time of 19.2849 on 1 procs for 477 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 = -215.005941044 -215.005949196 -215.005949196 Force two-norm initial, final = 0.0334413 9.26082e-10 Force max component initial, final = 0.0232931 2.18296e-10 Final line search alpha, max atom move = 0.5 1.09148e-10 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.197 | 18.197 | 18.197 | 0.0 | 94.36 Neigh | 0.069108 | 0.069108 | 0.069108 | 0.0 | 0.36 Comm | 0.28612 | 0.28612 | 0.28612 | 0.0 | 1.48 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.0013373 | 0.0013373 | 0.0013373 | 0.0 | 0.01 Other | | 0.7309 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74382 ave 74382 max 74382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74382 Ave neighs/atom = 641.224 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 : 1657661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657661 -215.01846 -215.01846 -5.6523748 26.227961 -13.073687 -30.111398 -215.01846 0 1657700 -215.01853 -215.01853 -1.2246926 -0.62865 -0.25424599 -2.7911818 -215.01853 0 1657800 -215.01854 -215.01854 0.26358374 0.67469 0.035530991 0.080530245 -215.01854 0 1657900 -215.01854 -215.01854 0.084593463 -0.11301068 0.46199829 -0.095207229 -215.01854 0 1658000 -215.01854 -215.01854 0.047663596 0.074609187 -0.03981904 0.10820064 -215.01854 0 1658100 -215.01854 -215.01854 -0.0044598162 -0.00036397577 -0.0057989586 -0.0072165141 -215.01854 0 1658200 -215.01854 -215.01854 -0.0094847555 0.0012448039 -0.0079815833 -0.021717487 -215.01854 0 1658300 -215.01854 -215.01854 0.0077523109 0.008554219 0.0077243464 0.0069783672 -215.01854 0 1658400 -215.01854 -215.01854 -0.0013755569 -0.0012418689 -0.0010915919 -0.00179321 -215.01854 0 1658500 -215.01854 -215.01854 4.3472032e-06 -3.766198e-05 2.3989232e-06 4.8304667e-05 -215.01854 0 1658600 -215.01854 -215.01854 -3.8262094e-06 -5.6160068e-06 -8.2133696e-06 2.3507481e-06 -215.01854 0 1658700 -215.01854 -215.01854 -2.0867684e-08 3.0462825e-07 -2.427591e-07 -1.2447219e-07 -215.01854 0 1658800 -215.01854 -215.01854 2.5093189e-09 5.0808533e-09 1.4636709e-08 -1.2189605e-08 -215.01854 0 1658835 -215.01854 -215.01854 8.0957791e-09 1.2234734e-08 1.8234195e-09 1.0229184e-08 -215.01854 0 Loop time of 47.8421 on 1 procs for 1174 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.018459735 -215.018540085 -215.018540085 Force two-norm initial, final = 0.132373 6.47293e-11 Force max component initial, final = 0.0937585 3.80904e-11 Final line search alpha, max atom move = 1 3.80904e-11 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.79 | 44.79 | 44.79 | 0.0 | 93.62 Neigh | 0.28482 | 0.28482 | 0.28482 | 0.0 | 0.60 Comm | 0.92405 | 0.92405 | 0.92405 | 0.0 | 1.93 Output | 0.017028 | 0.017028 | 0.017028 | 0.0 | 0.04 Modify | 0.0032461 | 0.0032461 | 0.0032461 | 0.0 | 0.01 Other | | 1.823 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74366 ave 74366 max 74366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74366 Ave neighs/atom = 641.086 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 : 1658835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658835 -215.03952 -215.03952 -9.3997388 44.64587 -22.256381 -50.588706 -215.03952 0 1658900 -215.03973 -215.03973 0.27161212 -0.0054995689 -0.3281118 1.1484477 -215.03973 0 1659000 -215.03974 -215.03974 -0.68618387 -0.88473246 -0.012572798 -1.1612464 -215.03974 0 1659100 -215.03974 -215.03974 -0.79801671 -1.1456761 -0.59921207 -0.64916199 -215.03974 0 1659200 -215.03974 -215.03974 0.083833621 0.02112356 0.040416302 0.189961 -215.03974 0 1659300 -215.03974 -215.03974 -0.0080514868 -0.031548398 0.035615716 -0.028221778 -215.03974 0 1659400 -215.03974 -215.03974 -0.0034555405 -0.0034770998 -0.0035074455 -0.0033820761 -215.03974 0 1659500 -215.03974 -215.03974 3.89301e-05 -0.00028225215 0.00014587347 0.00025316897 -215.03974 0 1659600 -215.03974 -215.03974 7.1864905e-06 3.4173405e-06 3.6365947e-06 1.4505537e-05 -215.03974 0 1659626 -215.03974 -215.03974 -2.6738765e-07 -4.7521693e-07 -6.4971877e-08 -2.6197413e-07 -215.03974 0 Loop time of 32.3138 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.03951964 -215.039742388 -215.039742388 Force two-norm initial, final = 0.223707 1.70768e-09 Force max component initial, final = 0.157513 1.47929e-09 Final line search alpha, max atom move = 1 1.47929e-09 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.245 | 30.245 | 30.245 | 0.0 | 93.60 Neigh | 0.26615 | 0.26615 | 0.26615 | 0.0 | 0.82 Comm | 0.62473 | 0.62473 | 0.62473 | 0.0 | 1.93 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.00 Modify | 0.0021791 | 0.0021791 | 0.0021791 | 0.0 | 0.01 Other | | 1.176 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74374 ave 74374 max 74374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74374 Ave neighs/atom = 641.155 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 : 1659626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659626 -215.06773 -215.06773 -12.053541 61.033885 -31.032706 -66.161802 -215.06773 0 1659700 -215.06812 -215.06812 0.043279548 -0.42494413 -0.20965195 0.76443472 -215.06812 0 1659800 -215.06813 -215.06813 -0.021864922 -0.047264599 0.21111018 -0.22944035 -215.06813 0 1659900 -215.06813 -215.06813 -0.01789315 -0.011739027 -0.012672137 -0.029268286 -215.06813 0 1660000 -215.06813 -215.06813 0.00087180257 0.00082658296 0.0012883889 0.00050043583 -215.06813 0 1660100 -215.06813 -215.06813 0.00016536916 -7.8380672e-05 0.00026257486 0.00031191331 -215.06813 0 1660102 -215.06813 -215.06813 0.00014402366 0.00098771312 -0.0019921808 0.0014365387 -215.06813 0 Loop time of 19.7323 on 1 procs for 476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.067732662 -215.068127648 -215.068127648 Force two-norm initial, final = 0.299716 8.33314e-06 Force max component initial, final = 0.205987 6.20276e-06 Final line search alpha, max atom move = 1 6.20276e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.155 | 18.155 | 18.155 | 0.0 | 92.01 Neigh | 0.44401 | 0.44401 | 0.44401 | 0.0 | 2.25 Comm | 0.33082 | 0.33082 | 0.33082 | 0.0 | 1.68 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.0013089 | 0.0013089 | 0.0013089 | 0.0 | 0.01 Other | | 0.8008 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 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 : 1660102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660102 -215.10104 -215.10104 -14.522706 73.855609 -39.112968 -78.310759 -215.10104 0 1660200 -215.1016 -215.1016 0.094615554 0.24675151 0.084296506 -0.047201359 -215.1016 0 1660300 -215.1016 -215.1016 0.029324962 0.0061738011 0.034783525 0.047017561 -215.1016 0 1660400 -215.1016 -215.1016 -0.031907959 -0.025568234 0.010498744 -0.080654386 -215.1016 0 1660500 -215.1016 -215.1016 -0.0092818638 -0.0061293073 -0.018171163 -0.0035451213 -215.1016 0 1660600 -215.1016 -215.1016 0.0017057774 0.0018541866 0.0014332868 0.0018298588 -215.1016 0 1660700 -215.1016 -215.1016 1.9169593e-05 4.1120235e-05 1.0801164e-05 5.587379e-06 -215.1016 0 1660716 -215.1016 -215.1016 5.1347326e-06 4.8542128e-06 -3.2646044e-06 1.381459e-05 -215.1016 0 Loop time of 25.339 on 1 procs for 614 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.101044485 -215.101602964 -215.101602964 Force two-norm initial, final = 0.36031 4.98535e-08 Force max component initial, final = 0.243792 4.30117e-08 Final line search alpha, max atom move = 1 4.30117e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.293 | 23.293 | 23.293 | 0.0 | 91.92 Neigh | 0.56665 | 0.56665 | 0.56665 | 0.0 | 2.24 Comm | 0.40707 | 0.40707 | 0.40707 | 0.0 | 1.61 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.022056 | 0.022056 | 0.022056 | 0.0 | 0.09 Other | | 1.05 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74318 ave 74318 max 74318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74318 Ave neighs/atom = 640.672 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 : 1660716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660716 -215.13674 -215.13674 -14.907128 83.49119 -45.78325 -82.429324 -215.13674 0 1660800 -215.13737 -215.13737 -0.053836485 0.73636408 0.00076142775 -0.89863496 -215.13737 0 1660900 -215.13739 -215.13739 -0.08904549 -0.1819559 0.068932028 -0.15411259 -215.13739 0 1661000 -215.13739 -215.13739 0.033911231 0.14474063 0.039361735 -0.082368677 -215.13739 0 1661100 -215.13739 -215.13739 -0.14487198 -0.22039824 -0.099740186 -0.1144775 -215.13739 0 1661200 -215.13739 -215.13739 8.8223156e-05 0.00038613201 0.00035890694 -0.00048036949 -215.13739 0 1661300 -215.13739 -215.13739 -1.6001036e-05 -3.3416199e-05 -5.4192127e-06 -9.1676972e-06 -215.13739 0 1661400 -215.13739 -215.13739 1.0968087e-06 -2.4570124e-06 -4.5204581e-07 6.1994843e-06 -215.13739 0 1661500 -215.13739 -215.13739 -8.5359747e-08 -4.7944447e-08 -5.1227647e-08 -1.5690715e-07 -215.13739 0 1661524 -215.13739 -215.13739 -1.2973795e-08 -1.8548897e-08 -1.0703118e-08 -9.6693694e-09 -215.13739 0 Loop time of 33.4153 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.136741002 -215.137386416 -215.137386416 Force two-norm initial, final = 0.395922 9.83389e-11 Force max component initial, final = 0.259893 5.77138e-11 Final line search alpha, max atom move = 1 5.77138e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.778 | 30.778 | 30.778 | 0.0 | 92.11 Neigh | 0.7374 | 0.7374 | 0.7374 | 0.0 | 2.21 Comm | 0.60668 | 0.60668 | 0.60668 | 0.0 | 1.82 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.00 Modify | 0.0023155 | 0.0023155 | 0.0023155 | 0.0 | 0.01 Other | | 1.291 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74522 ave 74522 max 74522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74522 Ave neighs/atom = 642.431 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661524 -215.17138 -215.17138 -14.80223 86.959738 -51.384954 -79.981473 -215.17138 0 1661600 -215.17197 -215.17197 2.8738181 3.0812055 1.7017433 3.8385055 -215.17197 0 1661700 -215.172 -215.172 -0.66687748 -2.0405384 2.1957581 -2.1558521 -215.172 0 1661800 -215.172 -215.172 -0.1306472 -0.14069186 -0.42766128 0.17641153 -215.172 0 1661900 -215.172 -215.172 0.17295836 0.08090228 0.28091585 0.15705696 -215.172 0 1662000 -215.172 -215.172 0.0007105643 0.00023073884 0.00016103708 0.001739917 -215.172 0 1662039 -215.172 -215.172 -0.00054489646 0.0013512994 -0.0041816787 0.0011956899 -215.172 0 Loop time of 21.8529 on 1 procs for 515 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.171377347 -215.172003738 -215.172003738 Force two-norm initial, final = 0.404576 1.54401e-05 Force max component initial, final = 0.270663 1.30174e-05 Final line search alpha, max atom move = 1 1.30174e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.597 | 19.597 | 19.597 | 0.0 | 89.68 Neigh | 1.0242 | 1.0242 | 1.0242 | 0.0 | 4.69 Comm | 0.31262 | 0.31262 | 0.31262 | 0.0 | 1.43 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0013757 | 0.0013757 | 0.0013757 | 0.0 | 0.01 Other | | 0.917 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662039 -215.201 -215.201 -12.57965 85.64303 -55.244169 -68.137812 -215.201 0 1662100 -215.20146 -215.20146 -0.61716427 -0.73925306 -1.3779842 0.26574447 -215.20146 0 1662200 -215.20147 -215.20147 -0.4074223 -0.54510057 -0.77382529 0.096658969 -215.20147 0 1662300 -215.20147 -215.20147 -0.36144463 -0.52789124 -0.69143914 0.13499649 -215.20147 0 1662400 -215.20148 -215.20148 -4.7967331 -2.2751822 -8.4516851 -3.6633321 -215.20148 0 1662500 -215.20148 -215.20148 0.0087695533 0.0075978298 0.0072400501 0.01147078 -215.20148 0 1662600 -215.20148 -215.20148 0.00080297868 0.003766908 -0.0010950157 -0.00026295628 -215.20148 0 1662700 -215.20148 -215.20148 7.789066e-06 -1.7168869e-05 1.3718211e-05 2.6817857e-05 -215.20148 0 1662800 -215.20148 -215.20148 -1.7558348e-07 -5.870133e-07 2.5228318e-06 -2.4625689e-06 -215.20148 0 1662900 -215.20148 -215.20148 -2.5804689e-07 5.7745199e-07 -8.0857666e-07 -5.43016e-07 -215.20148 0 1663000 -215.20148 -215.20148 -1.3689867e-07 -3.8547793e-07 2.4136995e-07 -2.6658803e-07 -215.20148 0 1663014 -215.20148 -215.20148 1.4273858e-08 1.8229446e-09 3.8623667e-08 2.3749616e-09 -215.20148 0 Loop time of 41.2018 on 1 procs for 975 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 = -215.200998748 -215.201482807 -215.201482807 Force two-norm initial, final = 0.384282 1.64953e-10 Force max component initial, final = 0.266539 1.20227e-10 Final line search alpha, max atom move = 1 1.20227e-10 Iterations, force evaluations = 975 1949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.19 | 38.19 | 38.19 | 0.0 | 92.69 Neigh | 0.41041 | 0.41041 | 0.41041 | 0.0 | 1.00 Comm | 0.75431 | 0.75431 | 0.75431 | 0.0 | 1.83 Output | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.00 Modify | 0.0027947 | 0.0027947 | 0.0027947 | 0.0 | 0.01 Other | | 1.843 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663014 -215.22139 -215.22139 -8.3933093 78.074809 -56.640282 -46.614455 -215.22139 0 1663100 -215.22166 -215.22166 -0.21791136 -0.20912768 -0.3882671 -0.056339304 -215.22166 0 1663200 -215.22166 -215.22166 0.01797576 0.06187322 -0.020185934 0.012239993 -215.22166 0 1663300 -215.22166 -215.22166 -0.0038053662 -0.0055004135 -0.0011935405 -0.0047221445 -215.22166 0 1663400 -215.22166 -215.22166 0.011322022 0.011421031 0.010466618 0.012078416 -215.22166 0 1663500 -215.22166 -215.22166 4.2557609e-05 5.1629682e-05 6.5649672e-05 1.0393474e-05 -215.22166 0 1663600 -215.22166 -215.22166 7.7008157e-09 -4.7653437e-08 1.3241796e-07 -6.1662078e-08 -215.22166 0 1663700 -215.22166 -215.22166 6.6445166e-09 8.2505369e-09 -4.4639736e-09 1.6146987e-08 -215.22166 0 1663710 -215.22166 -215.22166 1.0758033e-09 3.2111947e-09 2.9821113e-09 -2.9658961e-09 -215.22166 0 Loop time of 30.4591 on 1 procs for 696 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 = -215.221394431 -215.22166115 -215.22166115 Force two-norm initial, final = 0.334903 4.22208e-11 Force max component initial, final = 0.242965 9.98902e-12 Final line search alpha, max atom move = 1 9.98902e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.166 | 28.166 | 28.166 | 0.0 | 92.47 Neigh | 0.55513 | 0.55513 | 0.55513 | 0.0 | 1.82 Comm | 0.58765 | 0.58765 | 0.58765 | 0.0 | 1.93 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.002043 | 0.002043 | 0.002043 | 0.0 | 0.01 Other | | 1.148 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 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 : 1663710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663710 -215.22865 -215.22865 -2.8549155 64.38698 -56.060054 -16.891672 -215.22865 0 1663800 -215.22874 -215.22874 0.24541985 0.16560329 0.89810148 -0.32744521 -215.22874 0 1663900 -215.22874 -215.22874 0.37932738 0.032101678 0.46803626 0.63784421 -215.22874 0 1664000 -215.22874 -215.22874 0.031844773 -0.015621742 0.028400964 0.082755097 -215.22874 0 1664100 -215.22874 -215.22874 -0.048211589 -0.053854045 0.045619429 -0.13640015 -215.22874 0 1664200 -215.22874 -215.22874 -0.0015687194 -0.011668329 -0.0057469595 0.01270913 -215.22874 0 1664300 -215.22874 -215.22874 -0.0003188222 0.0060533306 -0.0049584025 -0.0020513947 -215.22874 0 1664400 -215.22874 -215.22874 0.0010066879 0.0013955421 0.0020165476 -0.00039202587 -215.22874 0 1664500 -215.22874 -215.22874 -8.0521346e-05 0.00026456085 0.00047786566 -0.00098399055 -215.22874 0 1664600 -215.22874 -215.22874 -3.3309082e-05 3.3419113e-06 -4.7180857e-06 -9.8551072e-05 -215.22874 0 1664666 -215.22874 -215.22874 5.5020282e-06 8.4002691e-05 0.00014442494 -0.00021192155 -215.22874 0 Loop time of 41.3381 on 1 procs for 956 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 = -215.228653582 -215.228739769 -215.228739769 Force two-norm initial, final = 0.271124 8.64962e-07 Force max component initial, final = 0.200359 6.59477e-07 Final line search alpha, max atom move = 1 6.59477e-07 Iterations, force evaluations = 956 1911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.479 | 38.479 | 38.479 | 0.0 | 93.08 Neigh | 0.23841 | 0.23841 | 0.23841 | 0.0 | 0.58 Comm | 0.63184 | 0.63184 | 0.63184 | 0.0 | 1.53 Output | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.00 Modify | 0.044356 | 0.044356 | 0.044356 | 0.0 | 0.11 Other | | 1.944 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 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 : 1664666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664666 -215.21984 -215.21984 3.9076498 44.704144 -52.94163 19.960435 -215.21984 0 1664700 -215.21992 -215.21992 -0.21105441 1.1362026 -4.4251682 2.6558024 -215.21992 0 1664800 -215.21992 -215.21992 -0.015571427 -0.15435857 0.57460379 -0.46695951 -215.21992 0 1664900 -215.21992 -215.21992 0.087144043 0.0042773277 0.040688963 0.21646584 -215.21992 0 1665000 -215.21992 -215.21992 0.0088391815 0.023475132 -0.0026797476 0.0057221598 -215.21992 0 1665100 -215.21992 -215.21992 -0.00045756871 -0.0002833471 -0.00043510128 -0.00065425775 -215.21992 0 1665200 -215.21992 -215.21992 8.9269501e-06 2.3961343e-05 8.5981739e-06 -5.7786664e-06 -215.21992 0 1665300 -215.21992 -215.21992 2.2050463e-06 -2.3280878e-06 5.5955478e-06 3.347679e-06 -215.21992 0 1665400 -215.21992 -215.21992 2.9284337e-09 -5.8051005e-08 5.4028957e-08 1.280735e-08 -215.21992 0 1665500 -215.21992 -215.21992 -2.315192e-09 -2.0194943e-09 -3.9738009e-08 3.4811927e-08 -215.21992 0 1665587 -215.21992 -215.21992 -1.8603246e-08 -3.7261851e-09 -2.6628307e-08 -2.5455245e-08 -215.21992 0 Loop time of 39.7609 on 1 procs for 921 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 = -215.219841519 -215.219919284 -215.219919284 Force two-norm initial, final = 0.224921 1.15328e-10 Force max component initial, final = 0.16474 8.28811e-11 Final line search alpha, max atom move = 1 8.28811e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.623 | 37.623 | 37.623 | 0.0 | 94.62 Neigh | 0.21079 | 0.21079 | 0.21079 | 0.0 | 0.53 Comm | 0.53908 | 0.53908 | 0.53908 | 0.0 | 1.36 Output | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.00 Modify | 0.018917 | 0.018917 | 0.018917 | 0.0 | 0.05 Other | | 1.369 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 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 : 1665587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665587 -215.19366 -215.19366 11.23317 21.358377 -47.915563 60.256697 -215.19366 0 1665600 -215.19392 -215.19392 10.372171 6.1086859 -5.0802716 30.088097 -215.19392 0 1665700 -215.19399 -215.19399 0.71167382 1.4381038 -0.26314874 0.96006643 -215.19399 0 1665800 -215.194 -215.194 -0.18608793 0.096270255 -0.37160238 -0.28293167 -215.194 0 1665900 -215.194 -215.194 0.23319294 0.53118226 -0.059404386 0.22780096 -215.194 0 1666000 -215.194 -215.194 -0.04476684 -0.063917555 -0.035831325 -0.03455164 -215.194 0 1666100 -215.194 -215.194 -0.0028161732 -0.0024209432 -0.0030066272 -0.0030209491 -215.194 0 1666200 -215.194 -215.194 0.00023449093 -5.7177559e-05 0.00054928553 0.00021136482 -215.194 0 1666300 -215.194 -215.194 1.1115311e-06 -9.1635289e-06 -1.0373605e-05 2.2871727e-05 -215.194 0 1666400 -215.194 -215.194 -7.0970165e-09 -1.374552e-08 -3.7576081e-08 3.0030551e-08 -215.194 0 1666500 -215.194 -215.194 2.8139597e-10 -2.4180274e-10 1.2079768e-09 -1.2198614e-10 -215.194 0 1666563 -215.194 -215.194 3.1720559e-10 3.3484569e-10 5.8684766e-11 5.5808632e-10 -215.194 0 Loop time of 42.6611 on 1 procs for 976 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 = -215.19365646 -215.193999622 -215.193999622 Force two-norm initial, final = 0.25208 2.59452e-12 Force max component initial, final = 0.187507 1.73648e-12 Final line search alpha, max atom move = 1 1.73648e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.438 | 39.438 | 39.438 | 0.0 | 92.45 Neigh | 0.5961 | 0.5961 | 0.5961 | 0.0 | 1.40 Comm | 0.55929 | 0.55929 | 0.55929 | 0.0 | 1.31 Output | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.00 Modify | 0.019358 | 0.019358 | 0.019358 | 0.0 | 0.05 Other | | 2.047 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666563 -215.15079 -215.15079 18.460071 -3.4352469 -41.588294 100.40375 -215.15079 0 1666600 -215.15159 -215.15159 -0.62415724 -2.3083282 2.2001959 -1.7643394 -215.15159 0 1666700 -215.15165 -215.15165 -1.0929989 -5.920609 3.4735782 -0.83196588 -215.15165 0 1666800 -215.15166 -215.15166 -0.37313627 -1.0883169 -0.63959599 0.60850413 -215.15166 0 1666900 -215.15166 -215.15166 -0.26842783 -1.263567 0.54657982 -0.088296316 -215.15166 0 1667000 -215.15167 -215.15167 0.089716866 0.036728625 0.13836533 0.094056647 -215.15167 0 1667100 -215.15167 -215.15167 -0.009436795 -0.046260774 0.0025689063 0.015381482 -215.15167 0 1667200 -215.15167 -215.15167 -0.0034184375 -0.061023366 0.075949063 -0.025181009 -215.15167 0 1667300 -215.15167 -215.15167 0.00018793564 0.001108866 -0.00061902447 7.3965385e-05 -215.15167 0 1667400 -215.15167 -215.15167 0.0011138321 0.0014444988 0.00057286343 0.0013241341 -215.15167 0 1667500 -215.15167 -215.15167 1.0094226e-05 3.0336708e-06 3.1560832e-06 2.4092925e-05 -215.15167 0 1667537 -215.15167 -215.15167 -1.3272521e-06 -2.4280676e-05 2.6428467e-05 -6.1295473e-06 -215.15167 0 Loop time of 43.0083 on 1 procs for 974 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 = -215.150788649 -215.151665609 -215.151665609 Force two-norm initial, final = 0.345169 1.13706e-07 Force max component initial, final = 0.312459 8.22662e-08 Final line search alpha, max atom move = 1 8.22662e-08 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.323 | 39.323 | 39.323 | 0.0 | 91.43 Neigh | 1.2477 | 1.2477 | 1.2477 | 0.0 | 2.90 Comm | 0.82333 | 0.82333 | 0.82333 | 0.0 | 1.91 Output | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.00 Modify | 0.0027273 | 0.0027273 | 0.0027273 | 0.0 | 0.01 Other | | 1.611 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667537 -215.09379 -215.09379 24.836179 -26.934953 -34.286251 135.72974 -215.09379 0 1667600 -215.09528 -215.09528 1.6612148 0.85070957 1.1133455 3.0195895 -215.09528 0 1667700 -215.09533 -215.09533 -0.96923907 -3.6938628 -1.1618612 1.9480069 -215.09533 0 1667800 -215.09534 -215.09534 -0.027241084 0.0064926061 -0.18257532 0.094359461 -215.09534 0 1667900 -215.09534 -215.09534 -0.0049708164 -0.034032968 -0.034225122 0.053345641 -215.09534 0 1668000 -215.09534 -215.09534 -0.00013811421 -0.0031744517 0.001660427 0.0010996821 -215.09534 0 1668073 -215.09534 -215.09534 0.00059382561 -0.00090457885 0.0023535564 0.00033249933 -215.09534 0 Loop time of 24.6024 on 1 procs for 536 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 = -215.093794579 -215.095336821 -215.095336821 Force two-norm initial, final = 0.453028 7.95245e-06 Force max component initial, final = 0.422443 7.32686e-06 Final line search alpha, max atom move = 1 7.32686e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.702 | 21.702 | 21.702 | 0.0 | 88.21 Neigh | 1.3418 | 1.3418 | 1.3418 | 0.0 | 5.45 Comm | 0.44644 | 0.44644 | 0.44644 | 0.0 | 1.81 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.021928 | 0.021928 | 0.021928 | 0.0 | 0.09 Other | | 1.09 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74934 ave 74934 max 74934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74934 Ave neighs/atom = 645.983 Neighbor list builds = 108 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668073 -215.0265 -215.0265 30.209485 -46.696757 -27.023917 164.34913 -215.0265 0 1668100 -215.02845 -215.02845 -10.38292 -0.54590667 -11.328206 -19.274648 -215.02845 0 1668200 -215.02867 -215.02867 0.21551828 0.44976959 0.28626417 -0.08947893 -215.02867 0 1668300 -215.02867 -215.02867 0.051577934 0.06875864 0.067464419 0.018510742 -215.02867 0 1668400 -215.02867 -215.02867 0.091535366 0.04152275 0.031535396 0.20154795 -215.02867 0 1668500 -215.02867 -215.02867 -0.0032482013 -0.0078089388 -0.0033290417 0.0013933765 -215.02867 0 1668600 -215.02867 -215.02867 -0.0038986437 -0.0045127563 -0.0016619654 -0.0055212095 -215.02867 0 1668700 -215.02867 -215.02867 -1.4747813e-05 -9.443272e-05 -1.6263971e-05 6.6453251e-05 -215.02867 0 1668800 -215.02867 -215.02867 -1.2598807e-05 -7.1318194e-06 -6.3558033e-06 -2.43088e-05 -215.02867 0 1668900 -215.02867 -215.02867 1.1616942e-07 -1.3381676e-08 1.6823449e-07 1.9365544e-07 -215.02867 0 1669000 -215.02867 -215.02867 -4.0358829e-09 6.7685829e-10 -1.4353254e-08 1.5687474e-09 -215.02867 0 1669003 -215.02867 -215.02867 -1.4288086e-10 -7.4831333e-10 -4.8599621e-10 8.0566695e-10 -215.02867 0 Loop time of 40.8685 on 1 procs for 930 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 = -215.026496945 -215.028672186 -215.028672186 Force two-norm initial, final = 0.54942 5.91281e-12 Force max component initial, final = 0.5116 2.50736e-12 Final line search alpha, max atom move = 1 2.50736e-12 Iterations, force evaluations = 930 1859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.64 | 37.64 | 37.64 | 0.0 | 92.10 Neigh | 0.82895 | 0.82895 | 0.82895 | 0.0 | 2.03 Comm | 0.53994 | 0.53994 | 0.53994 | 0.0 | 1.32 Output | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.00 Modify | 0.018931 | 0.018931 | 0.018931 | 0.0 | 0.05 Other | | 1.84 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 69 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669003 -214.95334 -214.95334 32.589434 -62.885749 -20.735708 181.38976 -214.95334 0 1669100 -214.95588 -214.95588 -4.3467983 -8.2533152 2.8437298 -7.6308096 -214.95588 0 1669200 -214.95591 -214.95591 9.1991379 6.3824331 10.93345 10.28153 -214.95591 0 1669300 -214.95592 -214.95592 -0.045250803 -0.036369776 -0.101808 0.0024253676 -214.95592 0 1669400 -214.95592 -214.95592 0.10472783 0.058437055 0.15438374 0.1013627 -214.95592 0 1669489 -214.95592 -214.95592 -0.019963987 -0.0045293143 -0.026081491 -0.029281155 -214.95592 0 Loop time of 22.3088 on 1 procs for 486 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 = -214.953338281 -214.955920541 -214.955920541 Force two-norm initial, final = 0.613073 0.000126432 Force max component initial, final = 0.564759 9.11451e-05 Final line search alpha, max atom move = 1 9.11451e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.982 | 19.982 | 19.982 | 0.0 | 89.57 Neigh | 1.2369 | 1.2369 | 1.2369 | 0.0 | 5.54 Comm | 0.30394 | 0.30394 | 0.30394 | 0.0 | 1.36 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.022121 | 0.022121 | 0.022121 | 0.0 | 0.10 Other | | 0.7634 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669489 -214.87857 -214.87857 34.158265 -72.323895 -15.073909 189.8726 -214.87857 0 1669500 -214.88064 -214.88064 -1.6567216 -16.731338 0.007523802 11.75365 -214.88064 0 1669600 -214.88127 -214.88127 1.5342201 9.7794236 -5.674624 0.49786059 -214.88127 0 1669700 -214.8813 -214.8813 -0.34482875 -0.5725012 -0.087072447 -0.37491259 -214.8813 0 1669800 -214.8813 -214.8813 -0.13180122 -0.16709586 -0.10514289 -0.1231649 -214.8813 0 1669900 -214.8813 -214.8813 -7.634983e-07 5.6937688e-05 6.6092076e-05 -0.00012532026 -214.8813 0 1669906 -214.8813 -214.8813 -7.3421773e-05 -7.5366078e-05 -8.3310311e-05 -6.158893e-05 -214.8813 0 Loop time of 18.8085 on 1 procs for 417 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 = -214.878573003 -214.881296313 -214.881296313 Force two-norm initial, final = 0.646462 8.53081e-07 Force max component initial, final = 0.591303 2.59494e-07 Final line search alpha, max atom move = 1 2.59494e-07 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.799 | 16.799 | 16.799 | 0.0 | 89.32 Neigh | 0.86944 | 0.86944 | 0.86944 | 0.0 | 4.62 Comm | 0.35008 | 0.35008 | 0.35008 | 0.0 | 1.86 Output | 0.021804 | 0.021804 | 0.021804 | 0.0 | 0.12 Modify | 0.022807 | 0.022807 | 0.022807 | 0.0 | 0.12 Other | | 0.7454 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75030 ave 75030 max 75030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75030 Ave neighs/atom = 646.81 Neighbor list builds = 69 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 : 1669906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669906 -214.80602 -214.80602 33.377744 -76.186755 -10.248517 186.5685 -214.80602 0 1670000 -214.80858 -214.80858 3.7404633 3.570797 2.4605566 5.1900362 -214.80858 0 1670100 -214.8086 -214.8086 -0.47377498 -0.89517984 -0.042307223 -0.48383788 -214.8086 0 1670200 -214.8086 -214.8086 -0.10297926 -0.26350349 -0.049680563 0.0042462668 -214.8086 0 1670300 -214.8086 -214.8086 -0.00076648877 0.0090193523 -0.0076750958 -0.0036437228 -214.8086 0 1670400 -214.8086 -214.8086 0.0002525893 0.00012607228 0.00014359053 0.00048810508 -214.8086 0 1670500 -214.8086 -214.8086 -1.7287198e-05 -1.079525e-05 -2.5053308e-05 -1.6013036e-05 -214.8086 0 1670575 -214.8086 -214.8086 -7.8990485e-08 6.778551e-08 1.5019481e-07 -4.5495178e-07 -214.8086 0 Loop time of 29.5786 on 1 procs for 669 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 = -214.806023021 -214.808597623 -214.808597623 Force two-norm initial, final = 0.640123 1.91238e-09 Force max component initial, final = 0.581153 1.41686e-09 Final line search alpha, max atom move = 1 1.41686e-09 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.968 | 26.968 | 26.968 | 0.0 | 91.17 Neigh | 0.84864 | 0.84864 | 0.84864 | 0.0 | 2.87 Comm | 0.59886 | 0.59886 | 0.59886 | 0.0 | 2.02 Output | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.00 Modify | 0.0019026 | 0.0019026 | 0.0019026 | 0.0 | 0.01 Other | | 1.161 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74950 ave 74950 max 74950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74950 Ave neighs/atom = 646.121 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670575 -214.73877 -214.73877 31.17994 -75.069121 -6.7633405 175.37228 -214.73877 0 1670600 -214.74077 -214.74077 -1.3209309 2.7579171 -7.8492584 1.1285487 -214.74077 0 1670700 -214.74099 -214.74099 -0.61388579 -0.59792576 0.54645049 -1.7901821 -214.74099 0 1670800 -214.74099 -214.74099 -0.099037914 0.33703386 -0.63307198 -0.0010756202 -214.74099 0 1670900 -214.74099 -214.74099 -0.044315989 0.077266183 -0.17656617 -0.033647977 -214.74099 0 1671000 -214.741 -214.741 -0.19364839 -0.27714569 -0.081337337 -0.22246213 -214.741 0 1671100 -214.741 -214.741 0.070470178 0.10108352 0.045660665 0.064666348 -214.741 0 1671189 -214.741 -214.741 0.0099222305 0.025276879 -0.0082255365 0.012715349 -214.741 0 Loop time of 27.2853 on 1 procs for 614 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 = -214.7387724 -214.740995311 -214.740995311 Force two-norm initial, final = 0.605359 9.36775e-05 Force max component initial, final = 0.546409 7.87942e-05 Final line search alpha, max atom move = 1 7.87942e-05 Iterations, force evaluations = 614 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.791 | 24.791 | 24.791 | 0.0 | 90.86 Neigh | 0.95103 | 0.95103 | 0.95103 | 0.0 | 3.49 Comm | 0.48466 | 0.48466 | 0.48466 | 0.0 | 1.78 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.00 Modify | 0.018797 | 0.018797 | 0.018797 | 0.0 | 0.07 Other | | 1.04 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671189 -214.67928 -214.67928 27.608098 -69.16892 -4.4095906 156.40281 -214.67928 0 1671200 -214.68063 -214.68063 -1.7453865 -3.1698458 -3.6629653 1.5966516 -214.68063 0 1671300 -214.68101 -214.68101 -1.0090321 -1.723317 -0.33849934 -0.96527986 -214.68101 0 1671400 -214.68102 -214.68102 0.092400526 0.40162864 -0.070542121 -0.05388494 -214.68102 0 1671500 -214.68103 -214.68103 0.10048245 0.23984106 -0.033264396 0.094870673 -214.68103 0 1671600 -214.68103 -214.68103 -0.047486966 -0.019293784 -0.085042313 -0.038124799 -214.68103 0 1671700 -214.68103 -214.68103 -0.0023099671 0.0012837151 -0.0036608078 -0.0045528087 -214.68103 0 1671800 -214.68103 -214.68103 0.00013729564 -0.00028489718 -0.00012897625 0.00082576035 -214.68103 0 1671900 -214.68103 -214.68103 -7.1385847e-05 -7.2733316e-05 -7.1525263e-05 -6.989896e-05 -214.68103 0 1671971 -214.68103 -214.68103 3.5539291e-07 5.0937641e-07 4.201527e-07 1.3664963e-07 -214.68103 0 Loop time of 34.7682 on 1 procs for 782 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 = -214.679284275 -214.681025711 -214.681025711 Force two-norm initial, final = 0.542468 3.23491e-09 Force max component initial, final = 0.487419 1.58813e-09 Final line search alpha, max atom move = 1 1.58813e-09 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.592 | 31.592 | 31.592 | 0.0 | 90.86 Neigh | 1.1103 | 1.1103 | 1.1103 | 0.0 | 3.19 Comm | 0.55389 | 0.55389 | 0.55389 | 0.0 | 1.59 Output | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.00 Modify | 0.0022347 | 0.0022347 | 0.0022347 | 0.0 | 0.01 Other | | 1.509 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74810 ave 74810 max 74810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74810 Ave neighs/atom = 644.914 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671971 -214.6294 -214.6294 23.24731 -60.388445 -2.5298048 132.66018 -214.6294 0 1672000 -214.63051 -214.63051 -2.732479 -1.70625 -2.4971205 -3.9940666 -214.63051 0 1672100 -214.63062 -214.63062 -0.39244227 0.35971898 -0.84101519 -0.6960306 -214.63062 0 1672200 -214.63062 -214.63062 -0.85274797 -1.0293324 -0.95068183 -0.57822972 -214.63062 0 1672300 -214.63063 -214.63063 0.33612314 0.55034982 0.64882332 -0.19080371 -214.63063 0 1672400 -214.63063 -214.63063 -0.0033455264 -0.090514892 0.24761334 -0.16713502 -214.63063 0 1672500 -214.63063 -214.63063 -0.00056001108 -0.0015396362 0.0028360818 -0.0029764789 -214.63063 0 1672600 -214.63063 -214.63063 -0.00059844777 -0.0014523245 0.0016331687 -0.0019761875 -214.63063 0 1672636 -214.63063 -214.63063 0.0012600136 -0.0016568249 0.00010767479 0.0053291908 -214.63063 0 Loop time of 29.6203 on 1 procs for 665 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 = -214.629396698 -214.630628507 -214.630628507 Force two-norm initial, final = 0.46214 1.94546e-05 Force max component initial, final = 0.413513 1.66096e-05 Final line search alpha, max atom move = 1 1.66096e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.928 | 26.928 | 26.928 | 0.0 | 90.91 Neigh | 0.98785 | 0.98785 | 0.98785 | 0.0 | 3.34 Comm | 0.41285 | 0.41285 | 0.41285 | 0.0 | 1.39 Output | 0.02088 | 0.02088 | 0.02088 | 0.0 | 0.07 Modify | 0.0018642 | 0.0018642 | 0.0018642 | 0.0 | 0.01 Other | | 1.269 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 Neighbor list builds = 85 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672636 -214.59046 -214.59046 18.062457 -48.069015 -1.4534281 103.70981 -214.59046 0 1672700 -214.59117 -214.59117 -9.8155268 -15.856128 3.703825 -17.294278 -214.59117 0 1672800 -214.59121 -214.59121 0.68696605 -1.6370776 1.3440318 2.3539439 -214.59121 0 1672900 -214.59121 -214.59121 0.036212089 0.042692123 -0.0057898954 0.07173404 -214.59121 0 1673000 -214.59121 -214.59121 0.016260716 0.017412913 0.015595786 0.01577345 -214.59121 0 1673100 -214.59121 -214.59121 -0.00054768295 0.0021765219 -0.0039966152 0.00017704446 -214.59121 0 1673200 -214.59121 -214.59121 2.7659957e-05 2.7048826e-05 -7.446211e-05 0.00013039316 -214.59121 0 1673300 -214.59121 -214.59121 8.5535399e-08 -5.1736899e-08 4.3244126e-07 -1.2409817e-07 -214.59121 0 1673334 -214.59121 -214.59121 1.4440802e-06 -7.7053624e-07 4.7248619e-06 3.7791502e-07 -214.59121 0 Loop time of 31.1353 on 1 procs for 698 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 = -214.590455102 -214.591207779 -214.591207779 Force two-norm initial, final = 0.36242 1.50456e-08 Force max component initial, final = 0.323332 1.47318e-08 Final line search alpha, max atom move = 1 1.47318e-08 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.328 | 28.328 | 28.328 | 0.0 | 90.98 Neigh | 1.0692 | 1.0692 | 1.0692 | 0.0 | 3.43 Comm | 0.61538 | 0.61538 | 0.61538 | 0.0 | 1.98 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.0019979 | 0.0019979 | 0.0019979 | 0.0 | 0.01 Other | | 1.12 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673334 -214.56336 -214.56336 12.97654 -33.607196 -0.22244563 72.759263 -214.56336 0 1673400 -214.56373 -214.56373 -0.80328493 0.49777322 -1.26484 -1.642788 -214.56373 0 1673500 -214.56373 -214.56373 -0.4078772 -0.58894941 -0.24536061 -0.38932159 -214.56373 0 1673600 -214.56373 -214.56373 0.079680604 -0.092560632 0.12884532 0.20275713 -214.56373 0 1673700 -214.56373 -214.56373 0.16219785 0.098090064 0.083798827 0.30470465 -214.56373 0 1673800 -214.56373 -214.56373 0.0082696769 0.010128456 0.0080180715 0.0066625033 -214.56373 0 1673806 -214.56373 -214.56373 0.0011665832 0.00073150545 0.00029030939 0.0024779347 -214.56373 0 Loop time of 20.7152 on 1 procs for 472 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 = -214.5633646 -214.563733294 -214.563733294 Force two-norm initial, final = 0.254086 8.27451e-06 Force max component initial, final = 0.226871 7.72602e-06 Final line search alpha, max atom move = 1 7.72602e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.288 | 19.288 | 19.288 | 0.0 | 93.11 Neigh | 0.41889 | 0.41889 | 0.41889 | 0.0 | 2.02 Comm | 0.31744 | 0.31744 | 0.31744 | 0.0 | 1.53 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0013168 | 0.0013168 | 0.0013168 | 0.0 | 0.01 Other | | 0.6891 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74694 ave 74694 max 74694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74694 Ave neighs/atom = 643.914 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 : 1673806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673806 -214.54871 -214.54871 6.8091482 -18.583104 -0.39350616 39.404054 -214.54871 0 1673900 -214.54882 -214.54882 0.46226855 -0.60500154 0.25586409 1.7359431 -214.54882 0 1674000 -214.54882 -214.54882 0.46075706 0.48392793 0.68583505 0.21250821 -214.54882 0 1674100 -214.54882 -214.54882 -0.34001533 -0.17590499 -0.26081341 -0.58332758 -214.54882 0 1674200 -214.54882 -214.54882 0.0083579637 -0.0056652639 0.019437611 0.011301543 -214.54882 0 1674300 -214.54882 -214.54882 0.0092940832 0.013084559 0.035064196 -0.020266506 -214.54882 0 1674325 -214.54882 -214.54882 -0.0016121064 -0.0036216277 -0.0041788511 0.0029641598 -214.54882 0 Loop time of 22.5782 on 1 procs for 519 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 = -214.548709002 -214.548821435 -214.548821435 Force two-norm initial, final = 0.138201 2.10928e-05 Force max component initial, final = 0.122879 1.30319e-05 Final line search alpha, max atom move = 1 1.30319e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.796 | 20.796 | 20.796 | 0.0 | 92.11 Neigh | 0.36517 | 0.36517 | 0.36517 | 0.0 | 1.62 Comm | 0.30086 | 0.30086 | 0.30086 | 0.0 | 1.33 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.021795 | 0.021795 | 0.021795 | 0.0 | 0.10 Other | | 1.094 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74682 ave 74682 max 74682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74682 Ave neighs/atom = 643.81 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 : 1674325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674325 -214.54679 -214.54679 1.0809305 -2.2641157 0.0024734851 5.5044336 -214.54679 0 1674400 -214.54679 -214.54679 0.021008221 -0.073863573 0.024636668 0.11225157 -214.54679 0 1674500 -214.54679 -214.54679 0.080992189 -0.16412357 0.38338344 0.023716699 -214.54679 0 1674600 -214.54679 -214.54679 -0.0055721788 -0.0023480324 -0.012014574 -0.00235393 -214.54679 0 1674700 -214.54679 -214.54679 0.00051661945 0.00054115881 4.8954246e-06 0.0010038041 -214.54679 0 1674800 -214.54679 -214.54679 6.2987213e-06 -1.3287523e-05 2.465195e-07 3.1937168e-05 -214.54679 0 1674900 -214.54679 -214.54679 7.9551633e-08 -9.3989759e-07 1.1263428e-06 5.2209734e-08 -214.54679 0 1675000 -214.54679 -214.54679 -3.5658621e-09 -1.9867977e-10 1.5413225e-08 -2.5912131e-08 -214.54679 0 1675100 -214.54679 -214.54679 -2.2846527e-09 5.6066988e-10 -7.046118e-09 -3.6851006e-10 -214.54679 0 1675136 -214.54679 -214.54679 1.4823875e-09 7.3372178e-10 2.5785969e-09 1.1348438e-09 -214.54679 0 Loop time of 34.8095 on 1 procs for 811 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 = -214.546785609 -214.546793501 -214.546793501 Force two-norm initial, final = 0.019773 9.67223e-12 Force max component initial, final = 0.0171661 8.04167e-12 Final line search alpha, max atom move = 1 8.04167e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.033 | 33.033 | 33.033 | 0.0 | 94.90 Neigh | 0.074637 | 0.074637 | 0.074637 | 0.0 | 0.21 Comm | 0.46589 | 0.46589 | 0.46589 | 0.0 | 1.34 Output | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.00 Modify | 0.022746 | 0.022746 | 0.022746 | 0.0 | 0.07 Other | | 1.213 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74638 ave 74638 max 74638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74638 Ave neighs/atom = 643.431 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675136 -214.55763 -214.55763 -4.8927244 13.049386 0.57314047 -28.3007 -214.55763 0 1675200 -214.55769 -214.55769 -0.088577526 -0.21214446 0.22707967 -0.28066778 -214.55769 0 1675300 -214.55769 -214.55769 0.12365703 0.33130884 -0.090786639 0.13044889 -214.55769 0 1675400 -214.55769 -214.55769 -0.011542638 -0.076132554 -0.014448493 0.055953132 -214.55769 0 1675500 -214.5577 -214.5577 -0.00048342101 0.0018339584 -0.0025118547 -0.00077236668 -214.5577 0 1675600 -214.5577 -214.5577 -7.9193972e-06 -3.7871774e-05 2.2865727e-05 -8.7521444e-06 -214.5577 0 1675700 -214.5577 -214.5577 -1.2699441e-06 -2.814607e-06 -1.8280636e-06 8.3283811e-07 -214.5577 0 1675800 -214.5577 -214.5577 -1.3274647e-06 -5.6873812e-06 6.8600641e-07 1.0189808e-06 -214.5577 0 1675900 -214.5577 -214.5577 2.3574533e-08 2.2295988e-07 -1.3053865e-08 -1.3918242e-07 -214.5577 0 1675916 -214.5577 -214.5577 -5.4792792e-09 -1.6044354e-08 -8.0035731e-09 7.6100894e-09 -214.5577 0 Loop time of 33.636 on 1 procs for 780 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 = -214.557632936 -214.557695016 -214.557695016 Force two-norm initial, final = 0.0989873 8.00939e-11 Force max component initial, final = 0.0882594 5.00325e-11 Final line search alpha, max atom move = 1 5.00325e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.343 | 31.343 | 31.343 | 0.0 | 93.18 Neigh | 0.30729 | 0.30729 | 0.30729 | 0.0 | 0.91 Comm | 0.73818 | 0.73818 | 0.73818 | 0.0 | 2.19 Output | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.00 Modify | 0.039978 | 0.039978 | 0.039978 | 0.0 | 0.12 Other | | 1.207 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74670 ave 74670 max 74670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74670 Ave neighs/atom = 643.707 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 : 1675916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675916 -214.58103 -214.58103 -10.544543 28.423155 0.74066619 -60.797449 -214.58103 0 1676000 -214.58129 -214.58129 -0.0069839495 0.14438975 -0.04890398 -0.11643762 -214.58129 0 1676100 -214.5813 -214.5813 0.12230668 0.6413204 -0.38651392 0.11211356 -214.5813 0 1676200 -214.5813 -214.5813 0.0061654772 0.0013797407 -0.0085269103 0.025643601 -214.5813 0 1676300 -214.5813 -214.5813 -9.7840861e-07 -2.451906e-05 -1.6466174e-05 3.8050009e-05 -214.5813 0 1676400 -214.5813 -214.5813 -4.6355087e-07 -2.9274952e-06 -1.2078502e-06 2.7446928e-06 -214.5813 0 1676500 -214.5813 -214.5813 -3.0186526e-08 5.4105768e-07 -3.7267691e-07 -2.5894035e-07 -214.5813 0 1676600 -214.5813 -214.5813 -3.0875464e-09 -1.0713216e-08 6.3748528e-09 -4.9242756e-09 -214.5813 0 1676644 -214.5813 -214.5813 -3.3485451e-09 5.66922e-09 7.6094533e-09 -2.3324309e-08 -214.5813 0 Loop time of 31.7196 on 1 procs for 728 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.581031009 -214.581298396 -214.581298396 Force two-norm initial, final = 0.212833 9.8047e-11 Force max component initial, final = 0.189597 7.27407e-11 Final line search alpha, max atom move = 1 7.27407e-11 Iterations, force evaluations = 728 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.004 | 29.004 | 29.004 | 0.0 | 91.44 Neigh | 0.58983 | 0.58983 | 0.58983 | 0.0 | 1.86 Comm | 0.65897 | 0.65897 | 0.65897 | 0.0 | 2.08 Output | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.00 Modify | 0.0020833 | 0.0020833 | 0.0020833 | 0.0 | 0.01 Other | | 1.465 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74686 ave 74686 max 74686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74686 Ave neighs/atom = 643.845 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 : 1676644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676644 -214.61648 -214.61648 -16.391084 42.018095 0.96789297 -92.159241 -214.61648 0 1676700 -214.61707 -214.61707 0.85542841 1.8329201 0.64301455 0.090350577 -214.61707 0 1676800 -214.61709 -214.61709 -0.1337981 -0.10100769 0.012954086 -0.31334069 -214.61709 0 1676900 -214.61709 -214.61709 0.054557201 0.17647336 0.0025111455 -0.0153129 -214.61709 0 1677000 -214.61709 -214.61709 -0.0073471539 0.039311316 0.021165525 -0.082518303 -214.61709 0 1677100 -214.61709 -214.61709 -0.0031224166 0.029090423 -0.01327189 -0.025185783 -214.61709 0 1677200 -214.61709 -214.61709 -2.9118854e-05 -3.2900302e-05 -2.6057188e-05 -2.8399071e-05 -214.61709 0 1677300 -214.61709 -214.61709 -1.5980349e-06 -2.2885498e-05 8.652277e-08 1.8004871e-05 -214.61709 0 1677400 -214.61709 -214.61709 2.7271462e-07 3.1348149e-07 2.8079625e-07 2.238661e-07 -214.61709 0 1677500 -214.61709 -214.61709 -1.8799765e-09 -2.1513234e-09 -2.7108077e-09 -7.7779854e-10 -214.61709 0 1677600 -214.61709 -214.61709 -1.2072852e-09 -2.7835776e-09 -4.416299e-10 -3.9664808e-10 -214.61709 0 1677645 -214.61709 -214.61709 3.1625669e-09 7.5586872e-10 3.8141704e-09 4.9176616e-09 -214.61709 0 Loop time of 43.7943 on 1 procs for 1001 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 = -214.616484068 -214.617092105 -214.617092105 Force two-norm initial, final = 0.321083 1.96693e-11 Force max component initial, final = 0.287374 1.53356e-11 Final line search alpha, max atom move = 1 1.53356e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.993 | 39.993 | 39.993 | 0.0 | 91.32 Neigh | 0.8767 | 0.8767 | 0.8767 | 0.0 | 2.00 Comm | 0.9074 | 0.9074 | 0.9074 | 0.0 | 2.07 Output | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.00 Modify | 0.023491 | 0.023491 | 0.023491 | 0.0 | 0.05 Other | | 1.993 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 Neighbor list builds = 68 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677645 -214.66316 -214.66316 -20.926582 54.272505 2.3526655 -119.40492 -214.66316 0 1677700 -214.66415 -214.66415 -0.66137074 -1.8215974 3.7942534 -3.9567683 -214.66415 0 1677800 -214.6642 -214.6642 0.063712063 0.18940392 -0.15117508 0.15290734 -214.6642 0 1677900 -214.6642 -214.6642 -0.065127395 -0.14493273 -0.054211189 0.0037617319 -214.6642 0 1678000 -214.6642 -214.6642 0.039462696 0.036678213 0.041021428 0.040688449 -214.6642 0 1678100 -214.6642 -214.6642 0.063192163 0.063678793 0.057297317 0.068600377 -214.6642 0 1678200 -214.6642 -214.6642 0.0015970449 0.0021684037 0.0022978319 0.00032489903 -214.6642 0 1678260 -214.6642 -214.6642 -0.00016996813 -0.00063195447 0.00035915949 -0.00023710943 -214.6642 0 Loop time of 26.9503 on 1 procs for 615 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 = -214.663157604 -214.664200775 -214.664200775 Force two-norm initial, final = 0.415865 2.39408e-06 Force max component initial, final = 0.372283 1.96964e-06 Final line search alpha, max atom move = 1 1.96964e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.758 | 24.758 | 24.758 | 0.0 | 91.87 Neigh | 0.55899 | 0.55899 | 0.55899 | 0.0 | 2.07 Comm | 0.58445 | 0.58445 | 0.58445 | 0.0 | 2.17 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.022183 | 0.022183 | 0.022183 | 0.0 | 0.08 Other | | 1.026 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 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 : 1678260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678260 -214.71986 -214.71986 -25.361259 63.258633 3.6859122 -143.02832 -214.71986 0 1678300 -214.72126 -214.72126 2.6921183 9.4451185 -6.3099001 4.9411365 -214.72126 0 1678400 -214.72138 -214.72138 0.25692642 1.9220573 -0.22822068 -0.92305739 -214.72138 0 1678500 -214.72139 -214.72139 0.19193952 -0.31590553 0.42799923 0.46372486 -214.72139 0 1678600 -214.72139 -214.72139 0.016768075 0.22450936 -0.56580588 0.39160075 -214.72139 0 1678700 -214.72139 -214.72139 -0.010689099 -0.033835771 -0.0091034342 0.010871909 -214.72139 0 1678800 -214.72139 -214.72139 0.0029727106 0.0010937088 -0.009319951 0.017144374 -214.72139 0 1678900 -214.72139 -214.72139 -1.6452413e-05 -1.1274655e-05 -4.9016778e-05 1.0934194e-05 -214.72139 0 1679000 -214.72139 -214.72139 4.4982281e-07 1.3482114e-06 -4.6850786e-07 4.697649e-07 -214.72139 0 1679013 -214.72139 -214.72139 -3.4977884e-07 -1.7914373e-07 -1.9203057e-07 -6.7816223e-07 -214.72139 0 Loop time of 33.275 on 1 procs for 753 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 = -214.719863247 -214.721389368 -214.721389368 Force two-norm initial, final = 0.495998 3.1178e-09 Force max component initial, final = 0.445859 2.11432e-09 Final line search alpha, max atom move = 1 2.11432e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.47 | 30.47 | 30.47 | 0.0 | 91.57 Neigh | 0.88422 | 0.88422 | 0.88422 | 0.0 | 2.66 Comm | 0.48882 | 0.48882 | 0.48882 | 0.0 | 1.47 Output | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.00 Modify | 0.023074 | 0.023074 | 0.023074 | 0.0 | 0.07 Other | | 1.408 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679013 -214.78489 -214.78489 -28.503235 69.709821 6.1687225 -161.38825 -214.78489 0 1679100 -214.78683 -214.78683 -3.0218569 -0.55421659 -4.1359104 -4.3754437 -214.78683 0 1679200 -214.78689 -214.78689 -2.948152 0.5410861 -4.9947371 -4.390805 -214.78689 0 1679300 -214.78689 -214.78689 -0.12988468 -0.067726732 -0.092365135 -0.22956217 -214.78689 0 1679400 -214.78689 -214.78689 0.033437529 0.02511448 0.056081933 0.019116175 -214.78689 0 1679500 -214.78689 -214.78689 0.009008529 0.01894226 0.0014329994 0.0066503279 -214.78689 0 1679600 -214.78689 -214.78689 1.7257277e-05 -8.6790004e-05 0.00048476345 -0.00034620161 -214.78689 0 1679700 -214.78689 -214.78689 -1.5378081e-05 -2.6562947e-05 -3.3682811e-06 -1.6203014e-05 -214.78689 0 1679762 -214.78689 -214.78689 -9.1675245e-09 -3.6084622e-09 2.3572184e-09 -2.625133e-08 -214.78689 0 Loop time of 33.8206 on 1 procs for 749 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 = -214.784894667 -214.786889418 -214.786889418 Force two-norm initial, final = 0.55782 3.62562e-09 Force max component initial, final = 0.50299 7.35791e-10 Final line search alpha, max atom move = 0.5 3.67896e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.921 | 29.921 | 29.921 | 0.0 | 88.47 Neigh | 1.6755 | 1.6755 | 1.6755 | 0.0 | 4.95 Comm | 0.72513 | 0.72513 | 0.72513 | 0.0 | 2.14 Output | 0.020786 | 0.020786 | 0.020786 | 0.0 | 0.06 Modify | 0.0021787 | 0.0021787 | 0.0021787 | 0.0 | 0.01 Other | | 1.476 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74954 ave 74954 max 74954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74954 Ave neighs/atom = 646.155 Neighbor list builds = 134 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679762 -214.85598 -214.85598 -30.79789 72.238016 9.0704492 -173.70214 -214.85598 0 1679800 -214.85821 -214.85821 -8.5652467 0.36158114 -29.238754 3.1814328 -214.85821 0 1679900 -214.85833 -214.85833 -0.53185079 -1.5075264 1.5533206 -1.6413465 -214.85833 0 1680000 -214.85834 -214.85834 0.85820867 -0.058700628 0.82016795 1.8131587 -214.85834 0 1680100 -214.85835 -214.85835 -0.71079414 -0.31033526 -0.62245608 -1.1995911 -214.85835 0 1680200 -214.85835 -214.85835 -0.0018013179 -0.014101334 -0.020399011 0.029096391 -214.85835 0 1680300 -214.85835 -214.85835 -0.016089996 0.0143058 0.0080363483 -0.070612135 -214.85835 0 1680400 -214.85835 -214.85835 0.00016575935 0.00019390858 0.00015468272 0.00014868674 -214.85835 0 1680500 -214.85835 -214.85835 -6.1054514e-05 -1.4420649e-05 -0.00010646247 -6.2280423e-05 -214.85835 0 1680600 -214.85835 -214.85835 6.672549e-08 -3.2331739e-08 2.8371338e-07 -5.1205174e-08 -214.85835 0 1680616 -214.85835 -214.85835 5.1910138e-07 4.3296756e-07 4.9844618e-07 6.2589041e-07 -214.85835 0 Loop time of 37.969 on 1 procs for 854 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 = -214.855980214 -214.8583497 -214.8583497 Force two-norm initial, final = 0.597364 2.84431e-09 Force max component initial, final = 0.541245 1.95063e-09 Final line search alpha, max atom move = 1 1.95063e-09 Iterations, force evaluations = 854 1707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.158 | 34.158 | 34.158 | 0.0 | 89.96 Neigh | 1.3425 | 1.3425 | 1.3425 | 0.0 | 3.54 Comm | 0.6731 | 0.6731 | 0.6731 | 0.0 | 1.77 Output | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.00 Modify | 0.0025544 | 0.0025544 | 0.0025544 | 0.0 | 0.01 Other | | 1.792 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75026 ave 75026 max 75026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75026 Ave neighs/atom = 646.776 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680616 -214.93021 -214.93021 -31.793119 70.050472 12.835344 -178.26517 -214.93021 0 1680700 -214.93275 -214.93275 -0.99961619 -1.6567441 -1.1560257 -0.18607879 -214.93275 0 1680800 -214.93278 -214.93278 -0.024315104 0.063592924 -0.10116391 -0.035374322 -214.93278 0 1680900 -214.93278 -214.93278 0.022507113 0.064851954 0.18527839 -0.18260901 -214.93278 0 1681000 -214.93278 -214.93278 -0.013301652 -0.02271517 -0.0081774775 -0.0090123093 -214.93278 0 1681100 -214.93278 -214.93278 -1.0853488e-05 -1.8615054e-05 -8.4027998e-06 -5.5426096e-06 -214.93278 0 1681200 -214.93278 -214.93278 -2.4954517e-07 -1.2142376e-06 -1.0313344e-06 1.4969365e-06 -214.93278 0 1681257 -214.93278 -214.93278 2.0493321e-08 -6.4884033e-08 -4.2573936e-08 1.6893793e-07 -214.93278 0 Loop time of 28.4182 on 1 procs for 641 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 = -214.930208041 -214.932780477 -214.932780477 Force two-norm initial, final = 0.609055 9.64983e-10 Force max component initial, final = 0.555331 5.26393e-10 Final line search alpha, max atom move = 1 5.26393e-10 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.811 | 25.811 | 25.811 | 0.0 | 90.82 Neigh | 0.94339 | 0.94339 | 0.94339 | 0.0 | 3.32 Comm | 0.40141 | 0.40141 | 0.40141 | 0.0 | 1.41 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.0018213 | 0.0018213 | 0.0018213 | 0.0 | 0.01 Other | | 1.261 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74970 ave 74970 max 74970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74970 Ave neighs/atom = 646.293 Neighbor list builds = 72 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 : 1681257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681257 -215.00404 -215.00404 -31.207854 62.936668 17.939431 -174.49966 -215.00404 0 1681300 -215.00643 -215.00643 14.997275 3.7178089 20.941669 20.332348 -215.00643 0 1681400 -215.00657 -215.00657 -0.84709746 0.091093905 -1.8085036 -0.82388274 -215.00657 0 1681500 -215.00657 -215.00657 -0.12534186 -0.09207068 -0.45766964 0.17371475 -215.00657 0 1681600 -215.00658 -215.00658 0.33988561 0.44344396 0.24043462 0.33577826 -215.00658 0 1681700 -215.00658 -215.00658 0.003349377 0.0057119772 -0.00019102947 0.0045271831 -215.00658 0 1681800 -215.00658 -215.00658 0.00024352383 0.00060287783 -0.0007722673 0.00089996095 -215.00658 0 1681900 -215.00658 -215.00658 0.00016356241 -0.0003883855 0.0015015288 -0.00062245606 -215.00658 0 1682000 -215.00658 -215.00658 3.5576214e-07 4.022946e-06 2.8126323e-06 -5.7682918e-06 -215.00658 0 1682100 -215.00658 -215.00658 -1.1228408e-06 -1.5083865e-06 -1.1317575e-06 -7.2837844e-07 -215.00658 0 1682200 -215.00658 -215.00658 -3.5507616e-09 -2.4438431e-09 -2.5141052e-09 -5.6943363e-09 -215.00658 0 1682210 -215.00658 -215.00658 -1.3158244e-09 -5.1028847e-09 -1.0872173e-08 1.2027585e-08 -215.00658 0 Loop time of 42.3323 on 1 procs for 953 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 = -215.004044186 -215.006576725 -215.006576725 Force two-norm initial, final = 0.591513 5.58902e-11 Force max component initial, final = 0.543469 3.74683e-11 Final line search alpha, max atom move = 1 3.74683e-11 Iterations, force evaluations = 953 1905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.291 | 38.291 | 38.291 | 0.0 | 90.45 Neigh | 1.4945 | 1.4945 | 1.4945 | 0.0 | 3.53 Comm | 0.7394 | 0.7394 | 0.7394 | 0.0 | 1.75 Output | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.00 Modify | 0.0027344 | 0.0027344 | 0.0027344 | 0.0 | 0.01 Other | | 1.804 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682210 -215.07338 -215.07338 -29.17792 49.796746 23.972439 -161.30294 -215.07338 0 1682300 -215.07555 -215.07555 5.2749369 -1.6305951 -1.3035346 18.758941 -215.07555 0 1682400 -215.0756 -215.0756 -0.23436143 -0.40286251 -0.27571754 -0.024504258 -215.0756 0 1682500 -215.0756 -215.0756 -0.43118809 0.22033856 -1.094514 -0.41938878 -215.0756 0 1682600 -215.07561 -215.07561 -0.2801883 -0.22236597 -0.42107432 -0.1971246 -215.07561 0 1682700 -215.07561 -215.07561 0.014066731 0.0072254052 0.013531118 0.021443668 -215.07561 0 1682800 -215.07561 -215.07561 0.0016001101 0.0011366469 0.0021098381 0.0015538452 -215.07561 0 1682900 -215.07561 -215.07561 1.7452593e-05 1.5038173e-05 2.1285037e-05 1.6034568e-05 -215.07561 0 1682902 -215.07561 -215.07561 1.1596205e-05 0.00018908033 -0.00024561393 9.1322208e-05 -215.07561 0 Loop time of 31.0482 on 1 procs for 692 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 = -215.073383704 -215.075605943 -215.075605943 Force two-norm initial, final = 0.541463 1.00901e-06 Force max component initial, final = 0.502253 7.64612e-07 Final line search alpha, max atom move = 1 7.64612e-07 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.88 | 27.88 | 27.88 | 0.0 | 89.79 Neigh | 1.1573 | 1.1573 | 1.1573 | 0.0 | 3.73 Comm | 0.53342 | 0.53342 | 0.53342 | 0.0 | 1.72 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.00 Modify | 0.0021377 | 0.0021377 | 0.0021377 | 0.0 | 0.01 Other | | 1.475 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 99 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 : 1682902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682902 -215.13391 -215.13391 -25.124153 32.671814 30.630566 -138.67484 -215.13391 0 1683000 -215.13557 -215.13557 -2.2594908 -1.7958635 -1.3483944 -3.6342144 -215.13557 0 1683100 -215.13558 -215.13558 -1.9889356 -1.8511809 -2.7416838 -1.3739421 -215.13558 0 1683200 -215.13559 -215.13559 -0.24386585 -1.0218003 0.1090044 0.1811983 -215.13559 0 1683300 -215.13559 -215.13559 0.025507931 0.53023511 -0.34261555 -0.11109577 -215.13559 0 1683400 -215.13559 -215.13559 -0.010672796 -0.029416445 0.042763783 -0.045365727 -215.13559 0 1683500 -215.13559 -215.13559 -0.0026385951 -0.0019745167 -0.011705271 0.0057640022 -215.13559 0 1683600 -215.13559 -215.13559 -0.0018040101 0.0016013333 0.00073274127 -0.007746105 -215.13559 0 1683700 -215.13559 -215.13559 -2.8781659e-06 -3.5807659e-05 2.4904691e-05 2.2684707e-06 -215.13559 0 1683763 -215.13559 -215.13559 -4.8951262e-07 -3.4052755e-07 -8.5319556e-07 -2.7481474e-07 -215.13559 0 Loop time of 38.4674 on 1 procs for 861 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 = -215.133909528 -215.13559244 -215.13559244 Force two-norm initial, final = 0.462973 3.37562e-09 Force max component initial, final = 0.431705 2.65547e-09 Final line search alpha, max atom move = 1 2.65547e-09 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.762 | 34.762 | 34.762 | 0.0 | 90.37 Neigh | 1.4841 | 1.4841 | 1.4841 | 0.0 | 3.86 Comm | 0.61402 | 0.61402 | 0.61402 | 0.0 | 1.60 Output | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.00 Modify | 0.0025139 | 0.0025139 | 0.0025139 | 0.0 | 0.01 Other | | 1.604 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683763 -215.18158 -215.18158 -19.882303 10.956915 37.788634 -108.39246 -215.18158 0 1683800 -215.18254 -215.18254 6.0410411 -2.9929509 -6.307583 27.423657 -215.18254 0 1683900 -215.18261 -215.18261 1.3783706 2.8568711 -1.3786217 2.6568624 -215.18261 0 1684000 -215.18262 -215.18262 -0.06779635 0.019257763 -0.054332775 -0.16831404 -215.18262 0 1684100 -215.18262 -215.18262 0.1327386 0.10463072 0.12942112 0.16416397 -215.18262 0 1684200 -215.18262 -215.18262 0.003812339 0.0039699107 0.0051374878 0.0023296186 -215.18262 0 1684201 -215.18262 -215.18262 -0.0068382304 0.0021365686 0.0038182413 -0.026469501 -215.18262 0 Loop time of 20.203 on 1 procs for 438 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 = -215.181575074 -215.182621411 -215.182621411 Force two-norm initial, final = 0.366198 8.52862e-05 Force max component initial, final = 0.337376 8.24025e-05 Final line search alpha, max atom move = 1 8.24025e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.622 | 17.622 | 17.622 | 0.0 | 87.22 Neigh | 1.2507 | 1.2507 | 1.2507 | 0.0 | 6.19 Comm | 0.45761 | 0.45761 | 0.45761 | 0.0 | 2.27 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.0012038 | 0.0012038 | 0.0012038 | 0.0 | 0.01 Other | | 0.8714 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684201 -215.21335 -215.21335 -13.153183 -12.894822 44.732926 -71.297653 -215.21335 0 1684300 -215.21382 -215.21382 -0.28200503 0.58372549 -0.68092023 -0.74882034 -215.21382 0 1684400 -215.21382 -215.21382 0.62460017 0.0070230844 0.69770287 1.1690746 -215.21382 0 1684500 -215.21382 -215.21382 0.10549198 0.01119737 -0.045405782 0.35068436 -215.21382 0 1684600 -215.21382 -215.21382 -0.081101908 -0.02548608 -0.050064755 -0.16775489 -215.21382 0 1684700 -215.21382 -215.21382 0.02166384 -0.016859268 -0.0020602938 0.083911082 -215.21382 0 1684800 -215.21382 -215.21382 0.0041129719 -0.0015291831 -0.005511322 0.019379421 -215.21382 0 1684879 -215.21382 -215.21382 0.00040694485 0.00050898058 0.00098348875 -0.00027163479 -215.21382 0 Loop time of 29.7479 on 1 procs for 678 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 = -215.213346372 -215.213820959 -215.213820959 Force two-norm initial, final = 0.269421 4.58884e-06 Force max component initial, final = 0.221888 3.05998e-06 Final line search alpha, max atom move = 1 3.05998e-06 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.239 | 27.239 | 27.239 | 0.0 | 91.57 Neigh | 0.66216 | 0.66216 | 0.66216 | 0.0 | 2.23 Comm | 0.62806 | 0.62806 | 0.62806 | 0.0 | 2.11 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.00 Modify | 0.0020142 | 0.0020142 | 0.0020142 | 0.0 | 0.01 Other | | 1.216 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684879 -215.2278 -215.2278 -6.2156125 -37.254934 50.7182 -32.110103 -215.2278 0 1684900 -215.22791 -215.22791 -2.0273951 -1.5417307 -1.2952635 -3.2451911 -215.22791 0 1685000 -215.22793 -215.22793 -0.11054962 -0.48959506 -0.12848942 0.28643563 -215.22793 0 1685100 -215.22793 -215.22793 -0.052604896 0.19632741 0.026115812 -0.38025791 -215.22793 0 1685200 -215.22793 -215.22793 0.17840249 0.26443777 0.19272627 0.078043425 -215.22793 0 1685300 -215.22793 -215.22793 -0.0071429438 -0.0042169652 -0.010616528 -0.006595338 -215.22793 0 1685400 -215.22793 -215.22793 -0.0022470253 -0.0032831836 -0.0052104498 0.0017525575 -215.22793 0 1685500 -215.22793 -215.22793 -3.0057726e-05 -6.856034e-05 -9.6818776e-05 7.5205937e-05 -215.22793 0 1685517 -215.22793 -215.22793 5.1063131e-05 5.1020176e-05 6.3981222e-05 3.8187995e-05 -215.22793 0 Loop time of 27.7312 on 1 procs for 638 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.227799444 -215.227927606 -215.227927606 Force two-norm initial, final = 0.221042 4.28294e-07 Force max component initial, final = 0.157829 1.99051e-07 Final line search alpha, max atom move = 1 1.99051e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.79 | 25.79 | 25.79 | 0.0 | 93.00 Neigh | 0.35968 | 0.35968 | 0.35968 | 0.0 | 1.30 Comm | 0.3489 | 0.3489 | 0.3489 | 0.0 | 1.26 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.022186 | 0.022186 | 0.022186 | 0.0 | 0.08 Other | | 1.21 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 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 : 1685517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685517 -215.2255 -215.2255 0.64445884 -58.537611 55.229171 5.2418169 -215.2255 0 1685600 -215.22556 -215.22556 0.87087664 0.34255849 0.86311965 1.4069518 -215.22556 0 1685700 -215.22556 -215.22556 -0.25775912 -0.0046581381 -0.092607549 -0.67601166 -215.22556 0 1685800 -215.22556 -215.22556 -0.11197765 -0.17222451 -0.14191926 -0.021789175 -215.22556 0 1685900 -215.22556 -215.22556 -0.15030982 -0.2280556 -0.15724465 -0.065629212 -215.22556 0 1686000 -215.22556 -215.22556 -0.0036952971 0.0037146512 -0.00069143245 -0.01410911 -215.22556 0 1686100 -215.22556 -215.22556 -0.001006897 0.001206819 -0.0001567449 -0.004070765 -215.22556 0 1686200 -215.22556 -215.22556 -0.00014031437 0.00019557427 -1.6586593e-05 -0.00059993079 -215.22556 0 1686300 -215.22556 -215.22556 8.0789876e-09 3.3522663e-08 -1.0735466e-08 1.4497656e-09 -215.22556 0 1686400 -215.22556 -215.22556 -2.7217368e-09 -3.3125144e-08 4.0076961e-09 2.0952237e-08 -215.22556 0 1686500 -215.22556 -215.22556 -5.4454184e-09 -4.847919e-09 5.097878e-09 -1.6586214e-08 -215.22556 0 1686547 -215.22556 -215.22556 1.7136939e-10 1.6139139e-09 -9.8404507e-10 -1.1576062e-10 -215.22556 0 Loop time of 44.3328 on 1 procs for 1030 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 = -215.225500953 -215.225558608 -215.225558608 Force two-norm initial, final = 0.251091 9.25312e-12 Force max component initial, final = 0.182155 5.02345e-12 Final line search alpha, max atom move = 1 5.02345e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.843 | 41.843 | 41.843 | 0.0 | 94.38 Neigh | 0.11361 | 0.11361 | 0.11361 | 0.0 | 0.26 Comm | 0.62539 | 0.62539 | 0.62539 | 0.0 | 1.41 Output | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.00 Modify | 0.0030818 | 0.0030818 | 0.0030818 | 0.0 | 0.01 Other | | 1.747 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74786 ave 74786 max 74786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74786 Ave neighs/atom = 644.707 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 : 1686547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686547 -215.20888 -215.20888 7.3906347 -75.007838 57.783406 39.396336 -215.20888 0 1686600 -215.20908 -215.20908 -0.44328171 -0.52759769 0.25894833 -1.0611958 -215.20908 0 1686700 -215.20908 -215.20908 -0.047582297 0.01476435 -0.1480909 -0.009420346 -215.20908 0 1686800 -215.20908 -215.20908 0.044132292 0.10688812 0.14427873 -0.11876996 -215.20908 0 1686900 -215.20908 -215.20908 0.040517919 -0.063397901 0.089148353 0.095803306 -215.20908 0 1687000 -215.20908 -215.20908 0.0076184682 0.0076381512 0.0099475648 0.0052696887 -215.20908 0 1687100 -215.20908 -215.20908 -0.00015880286 0.00037138539 -0.0010395333 0.00019173937 -215.20908 0 1687200 -215.20908 -215.20908 -4.7247173e-06 6.4153065e-05 -4.4199008e-05 -3.4128208e-05 -215.20908 0 1687300 -215.20908 -215.20908 3.8646034e-07 1.0377894e-05 6.8472599e-06 -1.6065773e-05 -215.20908 0 1687400 -215.20908 -215.20908 3.7227996e-09 3.3385558e-09 8.3556204e-09 -5.2577731e-10 -215.20908 0 1687410 -215.20908 -215.20908 2.2004003e-08 -2.6409694e-08 4.4228692e-08 4.819301e-08 -215.20908 0 Loop time of 37.4659 on 1 procs for 863 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 = -215.208879162 -215.209083716 -215.209083716 Force two-norm initial, final = 0.320266 2.22844e-10 Force max component initial, final = 0.233407 1.49955e-10 Final line search alpha, max atom move = 1 1.49955e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.656 | 34.656 | 34.656 | 0.0 | 92.50 Neigh | 0.42738 | 0.42738 | 0.42738 | 0.0 | 1.14 Comm | 0.76556 | 0.76556 | 0.76556 | 0.0 | 2.04 Output | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.00 Modify | 0.0024385 | 0.0024385 | 0.0024385 | 0.0 | 0.01 Other | | 1.614 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 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 : 1687410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687410 -215.18163 -215.18163 11.471894 -86.269872 56.900306 63.785248 -215.18163 0 1687500 -215.18204 -215.18204 -0.34250382 -2.0870937 1.0496954 0.009886795 -215.18204 0 1687600 -215.18205 -215.18205 0.90283351 0.18342051 1.1338152 1.3912648 -215.18205 0 1687700 -215.18205 -215.18205 -0.43093707 -0.4575019 0.44669982 -1.2820091 -215.18205 0 1687800 -215.18206 -215.18206 -0.06283305 -0.089344579 -0.084538694 -0.014615878 -215.18206 0 1687900 -215.18206 -215.18206 0.0033264266 0.0090799022 0.0095414595 -0.0086420818 -215.18206 0 1688000 -215.18206 -215.18206 -0.0057400543 -0.0059370611 -0.0069306652 -0.0043524367 -215.18206 0 1688100 -215.18206 -215.18206 0.0040241035 -0.00013033607 0.0045710159 0.0076316308 -215.18206 0 1688200 -215.18206 -215.18206 5.7831329e-05 -6.6411529e-05 0.00033393879 -9.4033271e-05 -215.18206 0 1688300 -215.18206 -215.18206 5.4693821e-06 -2.2763585e-05 3.5271094e-05 3.9006374e-06 -215.18206 0 1688400 -215.18206 -215.18206 2.5567072e-05 1.1140325e-06 8.036269e-06 6.7550915e-05 -215.18206 0 1688500 -215.18206 -215.18206 2.1903849e-06 2.5576037e-06 1.945768e-05 -1.5444129e-05 -215.18206 0 1688600 -215.18206 -215.18206 -1.8890824e-09 -1.4469099e-09 -3.0653286e-09 -1.1550087e-09 -215.18206 0 1688700 -215.18206 -215.18206 -5.5269646e-09 6.0251754e-09 -9.6377893e-09 -1.296828e-08 -215.18206 0 1688783 -215.18206 -215.18206 9.8412417e-10 1.1000972e-09 1.5778146e-09 2.7446069e-10 -215.18206 0 Loop time of 59.3236 on 1 procs for 1373 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 = -215.181626778 -215.182056634 -215.182056634 Force two-norm initial, final = 0.380411 6.85198e-12 Force max component initial, final = 0.268464 4.90907e-12 Final line search alpha, max atom move = 1 4.90907e-12 Iterations, force evaluations = 1373 2745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.396 | 55.396 | 55.396 | 0.0 | 93.38 Neigh | 0.73427 | 0.73427 | 0.73427 | 0.0 | 1.24 Comm | 1.0086 | 1.0086 | 1.0086 | 0.0 | 1.70 Output | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.00 Modify | 0.004153 | 0.004153 | 0.004153 | 0.0 | 0.01 Other | | 2.18 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688783 -215.2113 -215.2113 -12.313296 2.9102176 27.951625 -67.801732 -215.2113 0 1688800 -215.21161 -215.21161 -1.7582731 4.1618024 -21.542025 12.105403 -215.21161 0 1688900 -215.21171 -215.21171 0.29322991 0.081203731 0.71151176 0.086974221 -215.21171 0 1689000 -215.21171 -215.21171 0.037625992 0.34559208 0.00016553409 -0.23287964 -215.21171 0 1689100 -215.21171 -215.21171 -0.24564847 -0.41589141 -0.25867612 -0.062377875 -215.21171 0 1689200 -215.21171 -215.21171 -0.011613945 -0.014008302 -0.01690886 -0.003924672 -215.21171 0 1689300 -215.21171 -215.21171 -0.0010922205 -0.0029513105 -0.00071629054 0.00039093948 -215.21171 0 1689400 -215.21171 -215.21171 -1.3748725e-05 -0.00011807778 6.7342412e-05 9.489192e-06 -215.21171 0 1689500 -215.21171 -215.21171 -0.00018112845 -0.00018911593 -0.00017656085 -0.00017770858 -215.21171 0 1689552 -215.21171 -215.21171 -4.0290271e-07 -3.4966152e-07 -2.8527976e-07 -5.7376684e-07 -215.21171 0 Loop time of 33.81 on 1 procs for 769 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 = -215.211295666 -215.211711855 -215.211711855 Force two-norm initial, final = 0.232956 1.65162e-08 Force max component initial, final = 0.211008 3.28633e-09 Final line search alpha, max atom move = 0.5 1.64317e-09 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.95 | 30.95 | 30.95 | 0.0 | 91.54 Neigh | 0.95506 | 0.95506 | 0.95506 | 0.0 | 2.82 Comm | 0.68447 | 0.68447 | 0.68447 | 0.0 | 2.02 Output | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.00 Modify | 0.0022285 | 0.0022285 | 0.0022285 | 0.0 | 0.01 Other | | 1.218 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74786 ave 74786 max 74786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74786 Ave neighs/atom = 644.707 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689552 -215.18173 -215.18173 12.992155 -91.825142 60.648417 70.153189 -215.18173 0 1689600 -215.18221 -215.18221 -8.3915254 -2.6591607 -11.106547 -11.408869 -215.18221 0 1689700 -215.18223 -215.18223 0.0075913681 -0.001339928 0.10829865 -0.084184615 -215.18223 0 1689800 -215.18223 -215.18223 0.13061123 0.21684143 0.088533494 0.086458758 -215.18223 0 1689900 -215.18223 -215.18223 0.011994138 -0.059494232 -0.0015872389 0.097063884 -215.18223 0 1690000 -215.18223 -215.18223 0.00043078523 -0.0022832417 -0.00066246505 0.0042380625 -215.18223 0 1690100 -215.18223 -215.18223 2.7740544e-05 9.9279964e-05 -6.1906061e-06 -9.8677251e-06 -215.18223 0 1690185 -215.18223 -215.18223 -1.3186355e-07 5.0956266e-06 -4.14286e-06 -1.3483572e-06 -215.18223 0 Loop time of 27.8897 on 1 procs for 633 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 = -215.181734921 -215.182234399 -215.182234399 Force two-norm initial, final = 0.408837 2.09338e-08 Force max component initial, final = 0.285749 1.58645e-08 Final line search alpha, max atom move = 1 1.58645e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.206 | 25.206 | 25.206 | 0.0 | 90.38 Neigh | 0.76766 | 0.76766 | 0.76766 | 0.0 | 2.75 Comm | 0.53922 | 0.53922 | 0.53922 | 0.0 | 1.93 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.00178 | 0.00178 | 0.00178 | 0.0 | 0.01 Other | | 1.375 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74390 ave 74390 max 74390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74390 Ave neighs/atom = 641.293 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690185 -215.14898 -215.14898 13.769313 -90.008107 54.507797 76.808248 -215.14898 0 1690200 -215.14946 -215.14946 0.40720214 -0.61861347 -0.31562121 2.1558411 -215.14946 0 1690300 -215.14955 -215.14955 -1.4345272 -1.8227081 -2.010338 -0.47053561 -215.14955 0 1690400 -215.14955 -215.14955 0.015808084 0.051423566 0.067501892 -0.071501206 -215.14955 0 1690500 -215.14955 -215.14955 -0.03824877 -0.016909209 -0.018908637 -0.078928464 -215.14955 0 1690600 -215.14955 -215.14955 -0.013715368 -0.058651738 -0.013650572 0.031156207 -215.14955 0 1690700 -215.14955 -215.14955 -0.00077781298 -0.00054045156 -0.00044683142 -0.001346156 -215.14955 0 1690800 -215.14955 -215.14955 0.00035932432 -0.00063998672 -6.2472818e-05 0.0017804325 -215.14955 0 1690900 -215.14955 -215.14955 -1.2400193e-05 1.8113187e-05 -4.3669247e-05 -1.1644519e-05 -215.14955 0 1691000 -215.14955 -215.14955 3.2213048e-06 -9.7559813e-06 2.1843043e-05 -2.4231476e-06 -215.14955 0 1691100 -215.14955 -215.14955 -3.318758e-07 -2.0347659e-06 2.3461948e-06 -1.3070563e-06 -215.14955 0 1691200 -215.14955 -215.14955 -2.7468018e-06 -5.6700526e-06 2.207285e-06 -4.7776379e-06 -215.14955 0 1691300 -215.14955 -215.14955 -1.7327241e-06 7.0283486e-07 -4.2464223e-06 -1.6545849e-06 -215.14955 0 1691400 -215.14955 -215.14955 3.2079274e-09 1.4091099e-08 8.2784516e-09 -1.2745768e-08 -215.14955 0 1691472 -215.14955 -215.14955 4.4195373e-10 7.7758923e-10 5.9590835e-10 -4.7636404e-11 -215.14955 0 Loop time of 55.7255 on 1 procs for 1287 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 = -215.148976718 -215.149551225 -215.149551225 Force two-norm initial, final = 0.408773 1.05394e-11 Force max component initial, final = 0.280118 2.42107e-12 Final line search alpha, max atom move = 1 2.42107e-12 Iterations, force evaluations = 1287 2573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.943 | 51.943 | 51.943 | 0.0 | 93.21 Neigh | 0.44225 | 0.44225 | 0.44225 | 0.0 | 0.79 Comm | 0.96746 | 0.96746 | 0.96746 | 0.0 | 1.74 Output | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.00 Modify | 0.024567 | 0.024567 | 0.024567 | 0.0 | 0.04 Other | | 2.347 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74290 ave 74290 max 74290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74290 Ave neighs/atom = 640.431 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691472 -215.11685 -215.11685 14.418848 -81.199952 47.549086 76.907411 -215.11685 0 1691500 -215.11734 -215.11734 -2.7735519 -4.4534203 0.045838145 -3.9130737 -215.11734 0 1691600 -215.11738 -215.11738 0.034177688 -0.11434408 0.58701066 -0.37013352 -215.11738 0 1691700 -215.11739 -215.11739 0.0071419427 0.053926166 -0.20531877 0.17281844 -215.11739 0 1691800 -215.11739 -215.11739 -0.030123974 0.018998257 -0.0045145268 -0.10485565 -215.11739 0 1691900 -215.11739 -215.11739 0.0012146828 0.0010839194 0.00092865649 0.0016314726 -215.11739 0 1692000 -215.11739 -215.11739 2.6965112e-07 -2.3552292e-06 -1.8923443e-06 5.0565269e-06 -215.11739 0 1692100 -215.11739 -215.11739 -7.4970458e-09 5.9388273e-09 -2.2635969e-08 -5.7939961e-09 -215.11739 0 1692133 -215.11739 -215.11739 1.0082836e-09 -4.0523219e-09 1.9859964e-09 5.0911763e-09 -215.11739 0 Loop time of 29.1664 on 1 procs for 661 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 = -215.116845244 -215.11738831 -215.11738831 Force two-norm initial, final = 0.38171 3.66609e-11 Force max component initial, final = 0.252728 1.5844e-11 Final line search alpha, max atom move = 1 1.5844e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.944 | 26.944 | 26.944 | 0.0 | 92.38 Neigh | 0.62794 | 0.62794 | 0.62794 | 0.0 | 2.15 Comm | 0.59205 | 0.59205 | 0.59205 | 0.0 | 2.03 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.0021212 | 0.0021212 | 0.0021212 | 0.0 | 0.01 Other | | 1 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 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 : 1692133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692133 -215.08844 -215.08844 12.353631 -68.850656 38.099157 67.812391 -215.08844 0 1692200 -215.08884 -215.08884 3.7804022 0.63357346 10.085574 0.62205928 -215.08884 0 1692300 -215.08885 -215.08885 -0.18021475 -0.26077555 -0.18259565 -0.097273047 -215.08885 0 1692400 -215.08885 -215.08885 -0.036349711 -0.072468716 -0.059588188 0.023007773 -215.08885 0 1692500 -215.08885 -215.08885 -0.0055674145 -0.0058087111 -0.0061135062 -0.0047800264 -215.08885 0 1692600 -215.08885 -215.08885 -0.0021758291 -0.0038125947 -0.00046265257 -0.0022522401 -215.08885 0 1692700 -215.08885 -215.08885 -3.4657065e-06 -2.5247298e-05 1.6830459e-05 -1.9802802e-06 -215.08885 0 1692800 -215.08885 -215.08885 7.2526366e-08 1.1784264e-06 -1.3382083e-06 3.7736092e-07 -215.08885 0 1692900 -215.08885 -215.08885 7.1343181e-09 3.734995e-08 -1.1693007e-08 -4.2539886e-09 -215.08885 0 1692948 -215.08885 -215.08885 -1.5328927e-08 2.6900097e-09 -2.6465351e-08 -2.2211439e-08 -215.08885 0 Loop time of 35.5384 on 1 procs for 815 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 = -215.088435161 -215.088851502 -215.088851502 Force two-norm initial, final = 0.326518 1.08809e-10 Force max component initial, final = 0.214312 8.23723e-11 Final line search alpha, max atom move = 1 8.23723e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.025 | 33.025 | 33.025 | 0.0 | 92.93 Neigh | 0.51928 | 0.51928 | 0.51928 | 0.0 | 1.46 Comm | 0.76026 | 0.76026 | 0.76026 | 0.0 | 2.14 Output | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.00 Modify | 0.022726 | 0.022726 | 0.022726 | 0.0 | 0.06 Other | | 1.211 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74354 ave 74354 max 74354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74354 Ave neighs/atom = 640.983 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 : 1692948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692948 -215.06612 -215.06612 9.8755239 -52.246993 28.267406 53.606159 -215.06612 0 1693000 -215.06637 -215.06637 -0.0035575109 -1.1761794 0.75673692 0.40876994 -215.06637 0 1693100 -215.06637 -215.06637 0.41267445 -0.46721 1.7460951 -0.04086171 -215.06637 0 1693200 -215.06637 -215.06637 0.079518689 0.84499358 -0.10089024 -0.50554727 -215.06637 0 1693300 -215.06638 -215.06638 -0.37384025 -0.042704741 -0.51033618 -0.56847981 -215.06638 0 1693400 -215.06638 -215.06638 -0.02221302 -0.0085579865 -0.020853384 -0.037227689 -215.06638 0 1693500 -215.06638 -215.06638 -0.0027669187 -0.0078949746 0.00037053314 -0.00077631469 -215.06638 0 1693600 -215.06638 -215.06638 -0.0087227312 -0.0099952492 -0.011767816 -0.0044051283 -215.06638 0 1693700 -215.06638 -215.06638 -4.9751295e-05 -0.0001993102 0.00020377119 -0.00015371487 -215.06638 0 1693800 -215.06638 -215.06638 6.2580211e-05 8.199887e-06 -7.9857976e-05 0.00025939872 -215.06638 0 1693900 -215.06638 -215.06638 -3.0437818e-06 6.1572708e-06 4.4651655e-06 -1.9753782e-05 -215.06638 0 1694000 -215.06638 -215.06638 6.8440855e-07 -7.0265311e-06 -1.6676098e-06 1.0747367e-05 -215.06638 0 1694100 -215.06638 -215.06638 4.176795e-08 3.5855079e-08 2.8092299e-08 6.1356472e-08 -215.06638 0 1694200 -215.06638 -215.06638 8.7439807e-09 1.0989875e-08 9.8326589e-11 1.5143741e-08 -215.06638 0 1694294 -215.06638 -215.06638 6.6058252e-10 2.8049624e-10 6.5358503e-10 1.0476663e-09 -215.06638 0 Loop time of 58.0814 on 1 procs for 1346 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 = -215.066120797 -215.066377162 -215.066377162 Force two-norm initial, final = 0.251651 4.63934e-12 Force max component initial, final = 0.166874 3.26108e-12 Final line search alpha, max atom move = 1 3.26108e-12 Iterations, force evaluations = 1346 2691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.446 | 54.446 | 54.446 | 0.0 | 93.74 Neigh | 0.31821 | 0.31821 | 0.31821 | 0.0 | 0.55 Comm | 0.83849 | 0.83849 | 0.83849 | 0.0 | 1.44 Output | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.00 Modify | 0.024412 | 0.024412 | 0.024412 | 0.0 | 0.04 Other | | 2.454 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74354 ave 74354 max 74354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74354 Ave neighs/atom = 640.983 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 : 1694294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694294 -215.05154 -215.05154 6.2272233 -34.00914 17.929962 34.760847 -215.05154 0 1694300 -215.05162 -215.05162 1.6639119 2.9206647 1.0046395 1.0664316 -215.05162 0 1694400 -215.05165 -215.05165 0.18289802 0.15532048 0.14553729 0.24783629 -215.05165 0 1694500 -215.05165 -215.05165 0.43070969 0.10571638 0.43521726 0.75119544 -215.05165 0 1694600 -215.05166 -215.05166 -0.097870849 0.077309816 -0.25553778 -0.11538458 -215.05166 0 1694700 -215.05166 -215.05166 0.039953838 0.0059146987 0.045590139 0.068356677 -215.05166 0 1694800 -215.05166 -215.05166 -0.0016229811 0.0058274852 -0.0047627713 -0.0059336573 -215.05166 0 1694900 -215.05166 -215.05166 -0.00016451809 0.00082130738 -9.522723e-05 -0.0012196344 -215.05166 0 1695000 -215.05166 -215.05166 0.0005924944 0.00069186803 0.0006807977 0.00040481747 -215.05166 0 1695100 -215.05166 -215.05166 -1.6627403e-08 1.5797479e-07 -2.0829916e-07 4.4216066e-10 -215.05166 0 1695200 -215.05166 -215.05166 1.190661e-09 -2.8729594e-09 8.6421826e-10 5.580724e-09 -215.05166 0 1695205 -215.05166 -215.05166 1.2442487e-09 -6.7558988e-09 9.2824475e-09 1.2061974e-09 -215.05166 0 Loop time of 39.6736 on 1 procs for 911 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 = -215.051544167 -215.051655231 -215.051655231 Force two-norm initial, final = 0.163075 3.76009e-11 Force max component initial, final = 0.108216 2.88969e-11 Final line search alpha, max atom move = 1 2.88969e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.803 | 36.803 | 36.803 | 0.0 | 92.76 Neigh | 0.37236 | 0.37236 | 0.37236 | 0.0 | 0.94 Comm | 0.70039 | 0.70039 | 0.70039 | 0.0 | 1.77 Output | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.00 Modify | 0.024321 | 0.024321 | 0.024321 | 0.0 | 0.06 Other | | 1.773 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74362 ave 74362 max 74362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74362 Ave neighs/atom = 641.052 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 : 1695205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695205 -215.04572 -215.04572 2.4271034 -13.690369 6.8953972 14.076282 -215.04572 0 1695300 -215.04574 -215.04574 -0.23102242 -0.33390185 -0.13205305 -0.22711237 -215.04574 0 1695400 -215.04574 -215.04574 -0.04082671 -0.10889659 -0.070318082 0.05673454 -215.04574 0 1695500 -215.04574 -215.04574 -0.04400856 -0.050457137 -0.13156783 0.049999288 -215.04574 0 1695600 -215.04574 -215.04574 -0.00040357504 -0.0011230627 -0.001000177 0.00091251457 -215.04574 0 1695700 -215.04574 -215.04574 -0.00019637469 -0.00018166315 -0.00022840856 -0.00017905235 -215.04574 0 1695800 -215.04574 -215.04574 -7.4746807e-05 -0.00034438324 -7.7005223e-05 0.00019714804 -215.04574 0 1695900 -215.04574 -215.04574 1.5992702e-05 3.0604724e-05 2.4948494e-05 -7.5751124e-06 -215.04574 0 1696000 -215.04574 -215.04574 1.8040037e-10 9.9177815e-10 -4.1562729e-09 3.7056959e-09 -215.04574 0 1696100 -215.04574 -215.04574 7.9221437e-10 5.4864772e-09 1.0676225e-08 -1.3786059e-08 -215.04574 0 1696103 -215.04574 -215.04574 -3.1402421e-09 -7.8141163e-10 -1.874751e-09 -6.7645637e-09 -215.04574 0 Loop time of 38.8778 on 1 procs for 898 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 = -215.045721519 -215.045742114 -215.045742114 Force two-norm initial, final = 0.0655913 2.25933e-11 Force max component initial, final = 0.0438236 2.10596e-11 Final line search alpha, max atom move = 1 2.10596e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.866 | 36.866 | 36.866 | 0.0 | 94.82 Neigh | 0.10149 | 0.10149 | 0.10149 | 0.0 | 0.26 Comm | 0.49288 | 0.49288 | 0.49288 | 0.0 | 1.27 Output | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.00 Modify | 0.043987 | 0.043987 | 0.043987 | 0.0 | 0.11 Other | | 1.373 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74366 ave 74366 max 74366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74366 Ave neighs/atom = 641.086 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 : 1696103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696103 -215.04901 -215.04901 -1.4036413 7.2217481 -3.9297402 -7.5029318 -215.04901 0 1696200 -215.04901 -215.04901 -0.34190261 -0.59808671 -0.072741057 -0.35488006 -215.04901 0 1696300 -215.04901 -215.04901 0.023396032 -0.0056549887 0.11303084 -0.037187751 -215.04901 0 1696400 -215.04901 -215.04901 -0.00014600023 0.0010760223 0.0027581362 -0.0042721592 -215.04901 0 1696500 -215.04901 -215.04901 -0.00041011913 -0.00035558374 -0.00031804497 -0.00055672868 -215.04901 0 1696600 -215.04901 -215.04901 -1.9035892e-07 -2.5923491e-07 -4.4223906e-07 1.3039722e-07 -215.04901 0 1696700 -215.04901 -215.04901 8.0354077e-09 2.9076271e-08 -5.3763788e-08 4.8793739e-08 -215.04901 0 1696757 -215.04901 -215.04901 1.650591e-09 -9.0816869e-09 3.2708875e-08 -1.8675415e-08 -215.04901 0 Loop time of 28.4775 on 1 procs for 654 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 = -215.049006759 -215.049014897 -215.049014897 Force two-norm initial, final = 0.0352579 1.21009e-10 Force max component initial, final = 0.0233592 1.01835e-10 Final line search alpha, max atom move = 1 1.01835e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.864 | 26.864 | 26.864 | 0.0 | 94.34 Neigh | 0.090921 | 0.090921 | 0.090921 | 0.0 | 0.32 Comm | 0.36677 | 0.36677 | 0.36677 | 0.0 | 1.29 Output | 0.021174 | 0.021174 | 0.021174 | 0.0 | 0.07 Modify | 0.0026491 | 0.0026491 | 0.0026491 | 0.0 | 0.01 Other | | 1.132 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74334 ave 74334 max 74334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74334 Ave neighs/atom = 640.81 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 : 1696757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696757 -215.06119 -215.06119 -5.8705813 27.087688 -14.99256 -29.706872 -215.06119 0 1696800 -215.06125 -215.06125 0.14331057 -1.6657873 0.56087427 1.5348447 -215.06125 0 1696900 -215.06126 -215.06126 -0.49521522 -1.1428695 -0.44167828 0.098902141 -215.06126 0 1697000 -215.06126 -215.06126 0.52066996 0.53448747 0.53316925 0.49435317 -215.06126 0 1697100 -215.06126 -215.06126 -0.032945252 -0.042233306 0.011743409 -0.068345857 -215.06126 0 1697200 -215.06126 -215.06126 0.091067688 0.070424277 0.068853914 0.13392487 -215.06126 0 1697300 -215.06126 -215.06126 -0.00090091916 0.01284674 -7.6103568e-05 -0.015473394 -215.06126 0 1697400 -215.06126 -215.06126 0.018109525 0.024682343 0.0089675532 0.020678681 -215.06126 0 1697434 -215.06126 -215.06126 0.0074823302 0.012459327 0.013306859 -0.0033191963 -215.06126 0 Loop time of 30.3127 on 1 procs for 677 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 = -215.061186415 -215.061263667 -215.061263667 Force two-norm initial, final = 0.135001 6.23371e-05 Force max component initial, final = 0.0924869 4.14293e-05 Final line search alpha, max atom move = 1 4.14293e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.256 | 28.256 | 28.256 | 0.0 | 93.22 Neigh | 0.23061 | 0.23061 | 0.23061 | 0.0 | 0.76 Comm | 0.48959 | 0.48959 | 0.48959 | 0.0 | 1.62 Output | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.00 Modify | 0.023446 | 0.023446 | 0.023446 | 0.0 | 0.08 Other | | 1.312 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74338 ave 74338 max 74338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74338 Ave neighs/atom = 640.845 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 : 1697434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697434 -215.08143 -215.08143 -8.9185862 46.150981 -25.03408 -47.872659 -215.08143 0 1697500 -215.08161 -215.08161 1.0133905 1.5117845 0.4034393 1.1249476 -215.08161 0 1697600 -215.08162 -215.08162 0.67827434 1.0881394 0.060619713 0.88606391 -215.08162 0 1697700 -215.08163 -215.08163 0.80436814 0.22062957 2.1500368 0.042438025 -215.08163 0 1697800 -215.08163 -215.08163 0.40965932 0.81625269 -0.022548737 0.43527401 -215.08163 0 1697900 -215.08163 -215.08163 0.031430484 0.14670703 0.038691364 -0.091106942 -215.08163 0 1698000 -215.08163 -215.08163 0.0034660758 0.00036022803 0.00091654924 0.0091214501 -215.08163 0 1698100 -215.08163 -215.08163 6.5966988e-05 0.0006321179 -5.3098565e-05 -0.00038111837 -215.08163 0 1698140 -215.08163 -215.08163 -2.7409101e-08 1.9170832e-08 -8.6182973e-08 -1.5215161e-08 -215.08163 0 Loop time of 31.355 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 = -215.081426485 -215.081633123 -215.081633123 Force two-norm initial, final = 0.223475 2.4821e-08 Force max component initial, final = 0.149037 6.58317e-09 Final line search alpha, max atom move = 0.5 3.29159e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.282 | 29.282 | 29.282 | 0.0 | 93.39 Neigh | 0.37441 | 0.37441 | 0.37441 | 0.0 | 1.19 Comm | 0.50172 | 0.50172 | 0.50172 | 0.0 | 1.60 Output | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.00 Modify | 0.0026708 | 0.0026708 | 0.0026708 | 0.0 | 0.01 Other | | 1.194 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74370 ave 74370 max 74370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74370 Ave neighs/atom = 641.121 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 : 1698140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698140 -215.10824 -215.10824 -11.655646 62.459117 -34.830396 -62.59566 -215.10824 0 1698200 -215.10858 -215.10858 -1.6895227 0.88444039 -5.0453993 -0.90760901 -215.10858 0 1698300 -215.1086 -215.1086 -1.4162329 -0.94053176 -0.47818328 -2.8299836 -215.1086 0 1698400 -215.1086 -215.1086 -0.14280226 0.42815741 -0.070540922 -0.78602327 -215.1086 0 1698500 -215.10861 -215.10861 -0.08712933 -0.070738792 -0.093043259 -0.097605941 -215.10861 0 1698600 -215.10861 -215.10861 0.0020117795 0.039342876 -0.080145555 0.046838018 -215.10861 0 1698700 -215.10861 -215.10861 0.0019119619 0.00056417718 0.003251678 0.0019200303 -215.10861 0 1698705 -215.10861 -215.10861 0.015556277 0.019139926 0.017318774 0.010210131 -215.10861 0 Loop time of 26.1678 on 1 procs for 565 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 = -215.108244171 -215.108606279 -215.108606279 Force two-norm initial, final = 0.298804 8.88816e-05 Force max component initial, final = 0.194861 5.95636e-05 Final line search alpha, max atom move = 1 5.95636e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.547 | 23.547 | 23.547 | 0.0 | 89.98 Neigh | 1.1603 | 1.1603 | 1.1603 | 0.0 | 4.43 Comm | 0.34192 | 0.34192 | 0.34192 | 0.0 | 1.31 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.002228 | 0.002228 | 0.002228 | 0.0 | 0.01 Other | | 1.116 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74174 ave 74174 max 74174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74174 Ave neighs/atom = 639.431 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698705 -215.13949 -215.13949 -13.54194 76.070624 -43.666874 -73.029571 -215.13949 0 1698800 -215.13997 -215.13997 0.77320119 0.78135476 2.302259 -0.7640102 -215.13997 0 1698900 -215.13999 -215.13999 0.001931351 -0.038102277 0.0015510323 0.042345298 -215.13999 0 1699000 -215.13999 -215.13999 -0.0012822761 0.001097526 -0.017563527 0.012619173 -215.13999 0 1699100 -215.13999 -215.13999 -0.0021697019 -0.0031236216 -0.006187136 0.0028016519 -215.13999 0 1699163 -215.13999 -215.13999 5.2882741e-06 -9.0727336e-08 -9.5535706e-06 2.550912e-05 -215.13999 0 Loop time of 21.0986 on 1 procs for 458 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 = -215.139486712 -215.139985469 -215.139985469 Force two-norm initial, final = 0.358569 3.8947e-07 Force max component initial, final = 0.23679 1.11201e-07 Final line search alpha, max atom move = 0.5 5.56006e-08 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.993 | 18.993 | 18.993 | 0.0 | 90.02 Neigh | 0.80593 | 0.80593 | 0.80593 | 0.0 | 3.82 Comm | 0.39436 | 0.39436 | 0.39436 | 0.0 | 1.87 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.022674 | 0.022674 | 0.022674 | 0.0 | 0.11 Other | | 0.8825 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699163 -215.17229 -215.17229 -13.734204 85.352574 -51.415167 -75.140021 -215.17229 0 1699200 -215.17281 -215.17281 0.73794109 0.74578057 0.86777253 0.60027017 -215.17281 0 1699300 -215.17285 -215.17285 -0.0043748943 0.044214654 0.41195133 -0.46929066 -215.17285 0 1699400 -215.17285 -215.17285 -0.0061603469 -0.030163062 0.036968268 -0.025286247 -215.17285 0 1699500 -215.17285 -215.17285 -0.00017136002 0.011582066 -0.017034365 0.0049382182 -215.17285 0 1699600 -215.17285 -215.17285 -0.0018393457 -0.0010192629 -0.0024742332 -0.0020245411 -215.17285 0 1699700 -215.17285 -215.17285 -7.0736359e-06 -8.3756931e-06 -7.193517e-06 -5.6516978e-06 -215.17285 0 1699800 -215.17285 -215.17285 -4.541711e-08 8.3280257e-09 1.4570716e-07 -2.9028652e-07 -215.17285 0 1699900 -215.17285 -215.17285 -4.7333395e-10 1.8731904e-09 -5.9454849e-10 -2.6986438e-09 -215.17285 0 1699964 -215.17285 -215.17285 -3.4320297e-09 -6.5159584e-09 1.2716218e-09 -5.0517526e-09 -215.17285 0 Loop time of 35.1958 on 1 procs for 801 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 = -215.172293383 -215.172852547 -215.172852547 Force two-norm initial, final = 0.391725 3.08534e-11 Force max component initial, final = 0.265658 2.02718e-11 Final line search alpha, max atom move = 1 2.02718e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.425 | 32.425 | 32.425 | 0.0 | 92.13 Neigh | 0.74606 | 0.74606 | 0.74606 | 0.0 | 2.12 Comm | 0.52776 | 0.52776 | 0.52776 | 0.0 | 1.50 Output | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.00 Modify | 0.018853 | 0.018853 | 0.018853 | 0.0 | 0.05 Other | | 1.477 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74350 ave 74350 max 74350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74350 Ave neighs/atom = 640.948 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699964 -215.20313 -215.20313 -13.072163 88.929644 -57.494788 -70.651344 -215.20313 0 1700000 -215.20361 -215.20361 0.11079256 -1.0225769 0.44171855 0.91323604 -215.20361 0 1700100 -215.20364 -215.20364 0.024437072 -0.022048535 0.053414592 0.041945158 -215.20364 0 1700200 -215.20364 -215.20364 -0.062872166 0.10488478 -0.19193476 -0.10156651 -215.20364 0 1700300 -215.20364 -215.20364 -0.018221759 -0.071513576 0.0080609299 0.0087873682 -215.20364 0 1700400 -215.20364 -215.20364 0.0048758169 0.00028885572 0.0080012337 0.0063373613 -215.20364 0 1700500 -215.20364 -215.20364 -0.00037564551 -0.00034362274 -0.000329111 -0.00045420278 -215.20364 0 1700579 -215.20364 -215.20364 2.7192519e-05 1.5147689e-05 2.5301742e-05 4.1128125e-05 -215.20364 0 Loop time of 27.3524 on 1 procs for 615 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 = -215.203126526 -215.203643453 -215.203643453 Force two-norm initial, final = 0.399033 1.88234e-07 Force max component initial, final = 0.276767 1.28014e-07 Final line search alpha, max atom move = 1 1.28014e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.083 | 25.083 | 25.083 | 0.0 | 91.70 Neigh | 0.73376 | 0.73376 | 0.73376 | 0.0 | 2.68 Comm | 0.30223 | 0.30223 | 0.30223 | 0.0 | 1.10 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.0022283 | 0.0022283 | 0.0022283 | 0.0 | 0.01 Other | | 1.23 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700579 -215.22796 -215.22796 -10.359857 87.135234 -61.765995 -56.448811 -215.22796 0 1700600 -215.22829 -215.22829 -0.55362162 0.18857462 1.5802943 -3.4297337 -215.22829 0 1700700 -215.22833 -215.22833 -0.2397051 -0.17552341 -0.32583762 -0.21775427 -215.22833 0 1700800 -215.22833 -215.22833 0.099225326 0.092956601 -0.10206704 0.30678642 -215.22833 0 1700900 -215.22833 -215.22833 0.032594045 0.062457033 0.015296235 0.020028866 -215.22833 0 1701000 -215.22833 -215.22833 0.0015331804 0.0090481524 -0.0088868167 0.0044382055 -215.22833 0 1701100 -215.22833 -215.22833 -7.8722996e-06 -2.37919e-05 -2.2905536e-05 2.3080537e-05 -215.22833 0 1701122 -215.22833 -215.22833 2.3853627e-05 -0.00022649484 -0.00035485245 0.00065290817 -215.22833 0 Loop time of 23.9992 on 1 procs for 543 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 = -215.227962058 -215.228331668 -215.228331668 Force two-norm initial, final = 0.377896 2.42528e-06 Force max component initial, final = 0.271159 2.03201e-06 Final line search alpha, max atom move = 1 2.03201e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.083 | 22.083 | 22.083 | 0.0 | 92.02 Neigh | 0.52765 | 0.52765 | 0.52765 | 0.0 | 2.20 Comm | 0.35373 | 0.35373 | 0.35373 | 0.0 | 1.47 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.00 Modify | 0.022129 | 0.022129 | 0.022129 | 0.0 | 0.09 Other | | 1.012 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 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 : 1701122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701122 -215.24263 -215.24263 -6.0850414 78.796525 -63.665332 -33.386317 -215.24263 0 1701200 -215.24281 -215.24281 0.75915975 0.46784068 1.2317671 0.57787152 -215.24281 0 1701300 -215.24281 -215.24281 0.14869358 0.20019176 -0.0010175869 0.24690658 -215.24281 0 1701400 -215.24281 -215.24281 0.12507774 0.1327978 0.32698343 -0.084548025 -215.24281 0 1701500 -215.24281 -215.24281 -0.35592824 -0.34291689 -0.45371742 -0.27115042 -215.24281 0 1701600 -215.24281 -215.24281 0.0045222129 0.027855033 -0.0019436198 -0.012344774 -215.24281 0 1701700 -215.24281 -215.24281 8.8092951e-05 0.00011926039 1.9691977e-05 0.00012532648 -215.24281 0 1701800 -215.24281 -215.24281 6.9434651e-06 4.5909505e-06 1.1491246e-05 4.7481988e-06 -215.24281 0 1701900 -215.24281 -215.24281 1.0440311e-07 1.0174237e-07 1.1848506e-07 9.2981895e-08 -215.24281 0 1702000 -215.24281 -215.24281 -2.6914537e-08 -3.1254058e-09 -5.6259016e-08 -2.1359188e-08 -215.24281 0 1702100 -215.24281 -215.24281 5.4058708e-09 -8.3442517e-09 9.8077016e-09 1.4754163e-08 -215.24281 0 1702200 -215.24281 -215.24281 -8.1822165e-09 1.5402005e-09 -1.7884643e-08 -8.202207e-09 -215.24281 0 1702300 -215.24281 -215.24281 -1.0121257e-10 -2.4906131e-10 1.4989308e-10 -2.0446948e-10 -215.24281 0 1702345 -215.24281 -215.24281 1.2149379e-09 1.9515182e-09 1.1533676e-09 5.3992804e-10 -215.24281 0 Loop time of 53.4934 on 1 procs for 1223 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 = -215.242631603 -215.242811602 -215.242811602 Force two-norm initial, final = 0.332716 7.31669e-12 Force max component initial, final = 0.245194 6.0702e-12 Final line search alpha, max atom move = 1 6.0702e-12 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.236 | 50.236 | 50.236 | 0.0 | 93.91 Neigh | 0.38433 | 0.38433 | 0.38433 | 0.0 | 0.72 Comm | 0.89625 | 0.89625 | 0.89625 | 0.0 | 1.68 Output | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.00 Modify | 0.0043483 | 0.0043483 | 0.0043483 | 0.0 | 0.01 Other | | 1.971 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 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 : 1702345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702345 -215.24339 -215.24339 -0.17736869 64.55963 -63.102879 -1.988857 -215.24339 0 1702400 -215.24346 -215.24346 -0.016883992 0.52270606 0.33960063 -0.91295867 -215.24346 0 1702500 -215.24346 -215.24346 -0.025994211 -0.0081411124 -0.025303455 -0.044538065 -215.24346 0 1702600 -215.24346 -215.24346 0.013174586 0.014690716 0.018674277 0.0061587644 -215.24346 0 1702700 -215.24346 -215.24346 0.11598177 0.12170753 0.13073214 0.095505648 -215.24346 0 1702800 -215.24346 -215.24346 -0.00042383995 -0.00051721444 -0.00039420661 -0.00036009879 -215.24346 0 1702900 -215.24346 -215.24346 -7.8239848e-06 -2.1293892e-05 -2.3973907e-05 2.1795845e-05 -215.24346 0 1702943 -215.24346 -215.24346 1.2624332e-08 -1.0973724e-07 -2.6021414e-08 1.7363166e-07 -215.24346 0 Loop time of 26.1706 on 1 procs for 598 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 = -215.243393163 -215.243459953 -215.243459953 Force two-norm initial, final = 0.28106 1.49425e-09 Force max component initial, final = 0.200885 5.40278e-10 Final line search alpha, max atom move = 1 5.40278e-10 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.337 | 24.337 | 24.337 | 0.0 | 92.99 Neigh | 0.09471 | 0.09471 | 0.09471 | 0.0 | 0.36 Comm | 0.34196 | 0.34196 | 0.34196 | 0.0 | 1.31 Output | 0.017433 | 0.017433 | 0.017433 | 0.0 | 0.07 Modify | 0.022821 | 0.022821 | 0.022821 | 0.0 | 0.09 Other | | 1.357 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 1702943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702943 -215.22764 -215.22764 6.9314212 44.627979 -59.82802 35.994306 -215.22764 0 1703000 -215.2278 -215.2278 0.40791348 2.5064001 -1.2893998 0.0067400731 -215.2278 0 1703100 -215.2278 -215.2278 -0.25197459 -0.42834498 0.099332459 -0.42691126 -215.2278 0 1703200 -215.2278 -215.2278 -0.041315512 0.0029007681 0.0027146739 -0.12956198 -215.2278 0 1703300 -215.2278 -215.2278 -0.0031901493 -0.0043936391 -0.0023547974 -0.0028220114 -215.2278 0 1703400 -215.2278 -215.2278 6.3665497e-05 0.00133847 0.0029141678 -0.0040616413 -215.2278 0 1703486 -215.2278 -215.2278 -2.7346702e-06 -2.2604337e-05 -3.4821012e-05 4.9221338e-05 -215.2278 0 Loop time of 24.285 on 1 procs for 543 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 = -215.227641113 -215.227802237 -215.227802237 Force two-norm initial, final = 0.259114 2.13121e-07 Force max component initial, final = 0.186161 1.53148e-07 Final line search alpha, max atom move = 1 1.53148e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.5 | 22.5 | 22.5 | 0.0 | 92.65 Neigh | 0.46635 | 0.46635 | 0.46635 | 0.0 | 1.92 Comm | 0.32456 | 0.32456 | 0.32456 | 0.0 | 1.34 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.0019057 | 0.0019057 | 0.0019057 | 0.0 | 0.01 Other | | 0.9918 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 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 : 1703486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703486 -215.19451 -215.19451 14.072614 20.562301 -54.61807 76.273611 -215.19451 0 1703500 -215.19494 -215.19494 -11.513953 -6.9350478 -6.7383907 -20.868419 -215.19494 0 1703600 -215.19504 -215.19504 -2.003395 3.3081643 -3.5233051 -5.7950441 -215.19504 0 1703700 -215.19504 -215.19504 0.013200772 0.15844105 0.048289135 -0.16712787 -215.19504 0 1703800 -215.19504 -215.19504 0.24108736 0.13121444 0.10171877 0.49032888 -215.19504 0 1703900 -215.19505 -215.19505 0.011876146 0.0075583845 0.020651324 0.0074187305 -215.19505 0 1704000 -215.19505 -215.19505 0.0025752916 0.0038048951 0.00014471292 0.0037762669 -215.19505 0 1704100 -215.19505 -215.19505 6.1173453e-07 2.9548983e-06 2.3083316e-06 -3.4280263e-06 -215.19505 0 1704200 -215.19505 -215.19505 4.0271214e-07 5.8032141e-07 7.7598776e-07 -1.4817274e-07 -215.19505 0 1704300 -215.19505 -215.19505 1.1604793e-09 2.1572517e-09 -1.2768872e-09 2.6010735e-09 -215.19505 0 1704400 -215.19505 -215.19505 -1.2207596e-08 -1.8710385e-08 -4.0117527e-09 -1.390065e-08 -215.19505 0 1704420 -215.19505 -215.19505 -4.1464341e-10 -3.0157207e-10 -6.669678e-10 -2.7539036e-10 -215.19505 0 Loop time of 41.3196 on 1 procs for 934 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 = -215.194508142 -215.195045421 -215.195045421 Force two-norm initial, final = 0.303427 3.72177e-12 Force max component initial, final = 0.237343 2.07603e-12 Final line search alpha, max atom move = 1 2.07603e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.221 | 38.221 | 38.221 | 0.0 | 92.50 Neigh | 0.89064 | 0.89064 | 0.89064 | 0.0 | 2.16 Comm | 0.50995 | 0.50995 | 0.50995 | 0.0 | 1.23 Output | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.00 Modify | 0.0026207 | 0.0026207 | 0.0026207 | 0.0 | 0.01 Other | | 1.695 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704420 -215.14512 -215.14512 21.325133 -4.1456864 -47.680787 115.80187 -215.14512 0 1704500 -215.14626 -215.14626 0.47837782 1.5087037 3.3395436 -3.4131138 -215.14626 0 1704600 -215.14628 -215.14628 -0.068185685 0.98947224 -0.12964397 -1.0643853 -215.14628 0 1704700 -215.14628 -215.14628 0.64419687 0.60394745 0.31688369 1.0117595 -215.14628 0 1704800 -215.14628 -215.14628 -0.12914871 -0.41040997 -0.4479245 0.47088833 -215.14628 0 1704900 -215.14628 -215.14628 -0.034852289 -0.0099892926 -0.03321046 -0.061357113 -215.14628 0 1705000 -215.14628 -215.14628 0.0017736024 0.0037142158 -0.0030279327 0.0046345239 -215.14628 0 1705100 -215.14628 -215.14628 -6.7755479e-07 -8.5065717e-05 2.2717815e-05 6.0315238e-05 -215.14628 0 1705200 -215.14628 -215.14628 -1.2124318e-09 1.04732e-07 9.4296836e-08 -2.0266613e-07 -215.14628 0 1705217 -215.14628 -215.14628 2.7007706e-09 8.6735479e-09 2.2945582e-10 -8.0069175e-10 -215.14628 0 Loop time of 35.5255 on 1 procs for 797 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 = -215.145124409 -215.146283538 -215.146283538 Force two-norm initial, final = 0.39779 4.75848e-11 Force max component initial, final = 0.360376 2.6997e-11 Final line search alpha, max atom move = 1 2.6997e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.616 | 32.616 | 32.616 | 0.0 | 91.81 Neigh | 0.89445 | 0.89445 | 0.89445 | 0.0 | 2.52 Comm | 0.70911 | 0.70911 | 0.70911 | 0.0 | 2.00 Output | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.00 Modify | 0.03949 | 0.03949 | 0.03949 | 0.0 | 0.11 Other | | 1.266 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705217 -215.0824 -215.0824 27.481233 -27.55267 -40.000405 149.99677 -215.0824 0 1705300 -215.08422 -215.08422 -3.9941162 -8.5073369 -2.7987237 -0.6762881 -215.08422 0 1705400 -215.08426 -215.08426 -0.027216828 0.2088612 -0.50199645 0.21148477 -215.08426 0 1705500 -215.08427 -215.08427 0.019308403 -0.061944902 -0.0027178805 0.12258799 -215.08427 0 1705600 -215.08427 -215.08427 0.018042075 -0.022103471 0.062406413 0.013823282 -215.08427 0 1705700 -215.08427 -215.08427 0.00094717919 0.0046678541 0.0028288901 -0.0046552067 -215.08427 0 1705800 -215.08427 -215.08427 0.00070416933 0.00010403366 0.00022026386 0.0017882105 -215.08427 0 1705900 -215.08427 -215.08427 2.5399996e-05 4.3540589e-05 -1.6354466e-05 4.9013864e-05 -215.08427 0 1706000 -215.08427 -215.08427 3.5096278e-05 8.7587172e-05 -9.8175922e-06 2.7519254e-05 -215.08427 0 1706026 -215.08427 -215.08427 3.1501306e-07 -1.1321852e-07 9.6061287e-07 9.7644824e-08 -215.08427 0 Loop time of 36.6981 on 1 procs for 809 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 = -215.082397141 -215.084265422 -215.084265422 Force two-norm initial, final = 0.50099 5.44816e-09 Force max component initial, final = 0.466855 2.99062e-09 Final line search alpha, max atom move = 1 2.99062e-09 Iterations, force evaluations = 809 1617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.124 | 33.124 | 33.124 | 0.0 | 90.26 Neigh | 1.629 | 1.629 | 1.629 | 0.0 | 4.44 Comm | 0.49014 | 0.49014 | 0.49014 | 0.0 | 1.34 Output | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.00 Modify | 0.02385 | 0.02385 | 0.02385 | 0.0 | 0.06 Other | | 1.43 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 128 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706026 -215.01033 -215.01033 32.213405 -47.38476 -32.470887 176.49586 -215.01033 0 1706100 -215.01274 -215.01274 1.8873591 1.4480882 2.6460422 1.5679471 -215.01274 0 1706200 -215.01282 -215.01282 -0.14832011 -0.36646097 0.81422548 -0.89272485 -215.01282 0 1706300 -215.01282 -215.01282 -0.061143184 -0.38552788 0.073080158 0.12901817 -215.01282 0 1706400 -215.01282 -215.01282 0.024239039 -0.4106109 0.80741806 -0.32409005 -215.01282 0 1706500 -215.01282 -215.01282 -0.064902664 -0.14158841 0.090033499 -0.14315308 -215.01282 0 1706600 -215.01282 -215.01282 -0.0026262081 0.0081311677 -0.0081041391 -0.007905653 -215.01282 0 1706700 -215.01282 -215.01282 -1.3864411e-05 -4.8830722e-05 -1.3075542e-05 2.0313031e-05 -215.01282 0 1706785 -215.01282 -215.01282 2.9284743e-07 7.0913585e-06 8.0604749e-06 -1.4273291e-05 -215.01282 0 Loop time of 34.3475 on 1 procs for 759 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.010329971 -215.012824346 -215.012824346 Force two-norm initial, final = 0.589578 6.10348e-08 Force max component initial, final = 0.549429 4.44215e-08 Final line search alpha, max atom move = 1 4.44215e-08 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.753 | 30.753 | 30.753 | 0.0 | 89.53 Neigh | 1.4357 | 1.4357 | 1.4357 | 0.0 | 4.18 Comm | 0.71301 | 0.71301 | 0.71301 | 0.0 | 2.08 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.00 Modify | 0.0026436 | 0.0026436 | 0.0026436 | 0.0 | 0.01 Other | | 1.443 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 106 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706785 -214.93339 -214.93339 34.434715 -62.929654 -25.483856 191.71766 -214.93339 0 1706800 -214.93582 -214.93582 2.5274376 11.305339 6.5788321 -10.301858 -214.93582 0 1706900 -214.93622 -214.93622 -0.76488072 -0.14536115 -0.18417528 -1.9651057 -214.93622 0 1707000 -214.93625 -214.93625 0.087531718 0.11013547 0.1224499 0.03000979 -214.93625 0 1707100 -214.93625 -214.93625 0.0039322573 -0.11304241 -0.012362326 0.13720151 -214.93625 0 1707200 -214.93625 -214.93625 0.0049258678 -0.0021168768 0.011535625 0.0053588549 -214.93625 0 1707271 -214.93625 -214.93625 -0.0011417785 -0.00061350242 -0.001611585 -0.001200248 -214.93625 0 Loop time of 22.2058 on 1 procs for 486 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 = -214.933392486 -214.936249298 -214.936249298 Force two-norm initial, final = 0.645808 8.04769e-06 Force max component initial, final = 0.596943 5.01905e-06 Final line search alpha, max atom move = 1 5.01905e-06 Iterations, force evaluations = 486 971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.826 | 19.826 | 19.826 | 0.0 | 89.28 Neigh | 1.057 | 1.057 | 1.057 | 0.0 | 4.76 Comm | 0.58676 | 0.58676 | 0.58676 | 0.0 | 2.64 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0016985 | 0.0016985 | 0.0016985 | 0.0 | 0.01 Other | | 0.7345 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75038 ave 75038 max 75038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75038 Ave neighs/atom = 646.879 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707271 -214.85576 -214.85576 35.4395 -72.001111 -19.382893 197.7025 -214.85576 0 1707300 -214.85839 -214.85839 1.0110974 1.2298554 1.3919344 0.41150254 -214.85839 0 1707400 -214.85869 -214.85869 0.25309837 0.044184511 1.4142818 -0.69917118 -214.85869 0 1707500 -214.8587 -214.8587 -0.54511689 -0.72925454 -0.28168752 -0.62440862 -214.8587 0 1707600 -214.8587 -214.8587 0.39752113 0.15140202 0.64095687 0.4002045 -214.8587 0 1707700 -214.8587 -214.8587 0.013040984 0.055129086 0.020667618 -0.03667375 -214.8587 0 1707800 -214.8587 -214.8587 9.3325243e-05 -0.0010282195 0.0020787255 -0.00077053028 -214.8587 0 1707900 -214.8587 -214.8587 -5.7599994e-05 -0.00022566941 -0.00033622055 0.00038908998 -214.8587 0 1708000 -214.8587 -214.8587 -6.2250713e-05 -0.00013839644 -3.9977617e-05 -8.3780827e-06 -214.8587 0 1708010 -214.8587 -214.8587 -1.7448112e-07 -4.3848349e-06 -2.7718759e-06 6.6332674e-06 -214.8587 0 Loop time of 31.4112 on 1 procs for 739 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.855762328 -214.858697882 -214.858697882 Force two-norm initial, final = 0.670592 6.4256e-08 Force max component initial, final = 0.615724 2.06538e-08 Final line search alpha, max atom move = 1 2.06538e-08 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.803 | 28.803 | 28.803 | 0.0 | 91.70 Neigh | 1.1658 | 1.1658 | 1.1658 | 0.0 | 3.71 Comm | 0.47277 | 0.47277 | 0.47277 | 0.0 | 1.51 Output | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.00 Modify | 0.023045 | 0.023045 | 0.023045 | 0.0 | 0.07 Other | | 0.9462 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75042 ave 75042 max 75042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75042 Ave neighs/atom = 646.914 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708010 -214.78112 -214.78112 34.20124 -75.667275 -14.238734 192.50973 -214.78112 0 1708100 -214.78382 -214.78382 -9.6076885 7.8241538 -17.035038 -19.612181 -214.78382 0 1708200 -214.78384 -214.78384 -0.33206155 -0.65497008 -0.42003741 0.078822857 -214.78384 0 1708300 -214.78384 -214.78384 -0.16237373 0.062269389 -0.31523094 -0.23415963 -214.78384 0 1708400 -214.78384 -214.78384 -0.24247999 0.011545107 -0.47782166 -0.26116343 -214.78384 0 1708500 -214.78384 -214.78384 -0.0033259435 -0.00033810381 -0.010171822 0.0005320955 -214.78384 0 1708600 -214.78384 -214.78384 -0.00094530445 -0.0019714232 -0.00019363487 -0.00067085525 -214.78384 0 1708700 -214.78384 -214.78384 -9.1490559e-05 -9.9469891e-05 -7.3997212e-05 -0.00010100457 -214.78384 0 1708800 -214.78384 -214.78384 8.4995191e-07 4.2427233e-08 1.2378946e-06 1.2695339e-06 -214.78384 0 1708900 -214.78384 -214.78384 -2.3333994e-09 -2.5418553e-09 -3.2709533e-09 -1.1873895e-09 -214.78384 0 1708954 -214.78384 -214.78384 -1.1921971e-09 1.1491845e-09 -7.1983215e-10 -4.0059435e-09 -214.78384 0 Loop time of 39.3068 on 1 procs for 944 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.781118734 -214.783841514 -214.783841514 Force two-norm initial, final = 0.657874 1.55222e-11 Force max component initial, final = 0.599704 1.24767e-11 Final line search alpha, max atom move = 1 1.24767e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.099 | 36.099 | 36.099 | 0.0 | 91.84 Neigh | 0.91575 | 0.91575 | 0.91575 | 0.0 | 2.33 Comm | 0.60588 | 0.60588 | 0.60588 | 0.0 | 1.54 Output | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.00 Modify | 0.0032344 | 0.0032344 | 0.0032344 | 0.0 | 0.01 Other | | 1.682 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74938 ave 74938 max 74938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74938 Ave neighs/atom = 646.017 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708954 -214.71241 -214.71241 31.880316 -74.253621 -10.091613 179.98618 -214.71241 0 1709000 -214.71464 -214.71464 -1.4226235 -2.4760314 -2.0971885 0.3053493 -214.71464 0 1709100 -214.71473 -214.71473 -1.1177253 -1.8192934 -1.5747633 0.040880887 -214.71473 0 1709200 -214.71473 -214.71473 0.008228013 0.088684774 0.00018662684 -0.064187361 -214.71473 0 1709300 -214.71473 -214.71473 -0.050723296 -0.060724663 -0.094335177 0.002889951 -214.71473 0 1709400 -214.71473 -214.71473 -0.019118757 0.097467993 -0.051268215 -0.10355605 -214.71473 0 1709500 -214.71473 -214.71473 -0.0014270132 -0.005941235 -0.00033074861 0.0019909439 -214.71473 0 1709600 -214.71473 -214.71473 -0.00024973338 -0.0028859744 0.00079013635 0.0013466379 -214.71473 0 1709643 -214.71473 -214.71473 0.00040505334 0.0027443219 0.00028948662 -0.0018186485 -214.71473 0 Loop time of 28.6734 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.71241066 -214.714729391 -214.714729391 Force two-norm initial, final = 0.61841 1.24259e-05 Force max component initial, final = 0.560832 8.55544e-06 Final line search alpha, max atom move = 1 8.55544e-06 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.912 | 25.912 | 25.912 | 0.0 | 90.37 Neigh | 0.81429 | 0.81429 | 0.81429 | 0.0 | 2.84 Comm | 0.58895 | 0.58895 | 0.58895 | 0.0 | 2.05 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.00 Modify | 0.0022185 | 0.0022185 | 0.0022185 | 0.0 | 0.01 Other | | 1.355 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 Neighbor list builds = 68 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709643 -214.65195 -214.65195 28.29649 -68.261712 -6.9887518 160.13993 -214.65195 0 1709700 -214.65371 -214.65371 2.2549852 1.3757936 2.2603713 3.1287908 -214.65371 0 1709800 -214.65375 -214.65375 -0.10291019 -0.14683634 0.20520162 -0.36709584 -214.65375 0 1709900 -214.65375 -214.65375 0.20210812 0.062784366 0.54300229 0.00053771824 -214.65375 0 1710000 -214.65376 -214.65376 0.12500249 0.11098255 -0.28837999 0.55240492 -214.65376 0 1710100 -214.65376 -214.65376 0.0062938518 0.0059572875 0.026903501 -0.013979233 -214.65376 0 1710200 -214.65376 -214.65376 -0.014338787 -0.022855587 -0.049822599 0.029661826 -214.65376 0 1710300 -214.65376 -214.65376 0.0048986489 0.033937907 -0.020729683 0.0014877227 -214.65376 0 1710336 -214.65376 -214.65376 -0.00038548649 0.00058702331 -0.0018446396 0.00010115681 -214.65376 0 Loop time of 28.7468 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.651954162 -214.653756909 -214.653756909 Force two-norm initial, final = 0.552513 7.76489e-06 Force max component initial, final = 0.499111 5.75006e-06 Final line search alpha, max atom move = 1 5.75006e-06 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.134 | 26.134 | 26.134 | 0.0 | 90.91 Neigh | 0.83308 | 0.83308 | 0.83308 | 0.0 | 2.90 Comm | 0.6741 | 0.6741 | 0.6741 | 0.0 | 2.34 Output | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.00 Modify | 0.0021324 | 0.0021324 | 0.0021324 | 0.0 | 0.01 Other | | 1.103 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74306 ave 74306 max 74306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74306 Ave neighs/atom = 640.569 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710336 -214.6015 -214.6015 23.315702 -59.518248 -4.8819348 134.34729 -214.6015 0 1710400 -214.60271 -214.60271 1.5790507 2.701723 1.9684057 0.067023321 -214.60271 0 1710500 -214.60275 -214.60275 1.2944727 -0.13623688 1.8531016 2.1665532 -214.60275 0 1710600 -214.60275 -214.60275 -0.035034572 0.034895371 -0.078410444 -0.061588642 -214.60275 0 1710700 -214.60275 -214.60275 0.0025683146 -0.0015812206 0.0057853158 0.0035008486 -214.60275 0 1710800 -214.60275 -214.60275 -0.00090924114 0.00054568474 -0.00295877 -0.00031463814 -214.60275 0 1710900 -214.60275 -214.60275 0.00023983928 -0.0015305244 0.001630219 0.00061982323 -214.60275 0 1711000 -214.60275 -214.60275 2.9735222e-06 -0.00063819489 -0.0018532996 0.002500415 -214.60275 0 1711100 -214.60275 -214.60275 7.6328357e-05 6.9003225e-05 8.1696736e-05 7.8285108e-05 -214.60275 0 1711200 -214.60275 -214.60275 1.7563817e-09 1.4627713e-09 1.1228673e-09 2.6835065e-09 -214.60275 0 1711300 -214.60275 -214.60275 3.3341456e-09 8.6382556e-09 6.7705159e-09 -5.4063345e-09 -214.60275 0 1711400 -214.60275 -214.60275 1.2283843e-09 1.2838975e-10 -5.5014904e-10 4.1069121e-09 -214.60275 0 1711453 -214.60275 -214.60275 -5.5360043e-10 -1.2567891e-09 -7.9432756e-10 3.903154e-10 -214.60275 0 Loop time of 45.9211 on 1 procs for 1117 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.601495568 -214.602753404 -214.602753404 Force two-norm initial, final = 0.466198 5.14596e-12 Force max component initial, final = 0.418814 3.91936e-12 Final line search alpha, max atom move = 1 3.91936e-12 Iterations, force evaluations = 1117 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.192 | 42.192 | 42.192 | 0.0 | 91.88 Neigh | 0.95398 | 0.95398 | 0.95398 | 0.0 | 2.08 Comm | 0.68066 | 0.68066 | 0.68066 | 0.0 | 1.48 Output | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.00 Modify | 0.003679 | 0.003679 | 0.003679 | 0.0 | 0.01 Other | | 2.09 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 Neighbor list builds = 82 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711453 -214.56227 -214.56227 18.483982 -47.073937 -2.7266528 105.25254 -214.56227 0 1711500 -214.56301 -214.56301 0.11985921 0.31153281 0.47116875 -0.42312393 -214.56301 0 1711600 -214.56303 -214.56303 -0.66369108 -1.2570798 0.67656202 -1.4105554 -214.56303 0 1711700 -214.56304 -214.56304 -0.83794748 -1.204912 -0.55803986 -0.7508906 -214.56304 0 1711800 -214.56304 -214.56304 -0.094560329 0.03098227 -0.032061457 -0.2826018 -214.56304 0 1711900 -214.56304 -214.56304 0.021985919 0.089905336 0.019222657 -0.043170235 -214.56304 0 1712000 -214.56304 -214.56304 8.808401e-05 4.3689711e-05 3.5134542e-05 0.00018542778 -214.56304 0 1712100 -214.56304 -214.56304 3.2108075e-05 -0.00014776595 7.2288804e-05 0.00017180137 -214.56304 0 1712200 -214.56304 -214.56304 9.9114728e-06 1.7050059e-05 3.719592e-07 1.23124e-05 -214.56304 0 1712300 -214.56304 -214.56304 -8.7862063e-08 -9.9391332e-08 -1.4129194e-07 -2.2902914e-08 -214.56304 0 1712400 -214.56304 -214.56304 3.111584e-09 1.2361337e-09 4.5147568e-09 3.5838614e-09 -214.56304 0 1712500 -214.56304 -214.56304 -2.9916874e-11 -1.8484363e-10 -1.2390915e-10 2.1900216e-10 -214.56304 0 1712518 -214.56304 -214.56304 -7.3041047e-11 -1.9291791e-11 -1.8331657e-10 -1.651478e-11 -214.56304 0 Loop time of 43.5514 on 1 procs for 1065 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.562272277 -214.563037442 -214.563037442 Force two-norm initial, final = 0.365685 9.47456e-13 Force max component initial, final = 0.328175 5.7163e-13 Final line search alpha, max atom move = 1 5.7163e-13 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.472 | 40.472 | 40.472 | 0.0 | 92.93 Neigh | 0.55661 | 0.55661 | 0.55661 | 0.0 | 1.28 Comm | 0.63573 | 0.63573 | 0.63573 | 0.0 | 1.46 Output | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.00 Modify | 0.064912 | 0.064912 | 0.064912 | 0.0 | 0.15 Other | | 1.821 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74710 ave 74710 max 74710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74710 Ave neighs/atom = 644.052 Neighbor list builds = 43 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712518 -214.53513 -214.53513 13.036753 -32.72308 -1.509424 73.342764 -214.53513 0 1712600 -214.53549 -214.53549 0.7125327 0.13826088 1.8254173 0.17391993 -214.53549 0 1712700 -214.5355 -214.5355 -0.04358792 -0.04249619 -0.12486826 0.036600687 -214.5355 0 1712800 -214.5355 -214.5355 -0.0099320652 0.12863671 0.03746212 -0.19589503 -214.5355 0 1712900 -214.5355 -214.5355 -0.0019147073 -0.0018764017 -0.0018084674 -0.0020592529 -214.5355 0 1713000 -214.5355 -214.5355 5.1350491e-05 7.0112704e-05 3.5323614e-05 4.8615155e-05 -214.5355 0 1713100 -214.5355 -214.5355 4.1243532e-08 -5.814923e-08 -1.5412034e-06 1.7230832e-06 -214.5355 0 1713200 -214.5355 -214.5355 -1.1607778e-08 -4.1913743e-09 -2.6875453e-08 -3.7565078e-09 -214.5355 0 1713300 -214.5355 -214.5355 -6.0569879e-10 -5.5567916e-10 -7.8084288e-10 -4.8057433e-10 -214.5355 0 1713377 -214.5355 -214.5355 2.9300245e-10 -2.4170782e-10 -8.5781765e-10 1.9785328e-09 -214.5355 0 Loop time of 35.1431 on 1 procs for 859 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.535131793 -214.535502453 -214.535502453 Force two-norm initial, final = 0.254701 6.80629e-12 Force max component initial, final = 0.228715 6.16958e-12 Final line search alpha, max atom move = 1 6.16958e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.293 | 32.293 | 32.293 | 0.0 | 91.89 Neigh | 0.50818 | 0.50818 | 0.50818 | 0.0 | 1.45 Comm | 0.59978 | 0.59978 | 0.59978 | 0.0 | 1.71 Output | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.00 Modify | 0.0028551 | 0.0028551 | 0.0028551 | 0.0 | 0.01 Other | | 1.739 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74690 ave 74690 max 74690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74690 Ave neighs/atom = 643.879 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 : 1713377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713377 -214.5206 -214.5206 6.815758 -17.830971 -0.79627433 39.074519 -214.5206 0 1713400 -214.5207 -214.5207 0.99398435 -0.79333247 6.9359578 -3.1606723 -214.5207 0 1713500 -214.52071 -214.52071 -0.57912247 -0.76436507 -0.70664637 -0.26635598 -214.52071 0 1713600 -214.52071 -214.52071 -0.32742003 -0.3951526 -0.22804537 -0.35906211 -214.52071 0 1713700 -214.52071 -214.52071 0.16932819 0.30808966 0.25954866 -0.059653756 -214.52071 0 1713800 -214.52072 -214.52072 0.075746532 0.10010127 0.22274939 -0.095611057 -214.52072 0 1713900 -214.52072 -214.52072 0.036165227 0.013430413 0.0092708163 0.085794452 -214.52072 0 1714000 -214.52072 -214.52072 0.019078786 0.02560546 0.022346679 0.0092842186 -214.52072 0 1714100 -214.52072 -214.52072 -0.0054030314 -0.0048350643 -0.0089339561 -0.0024400738 -214.52072 0 1714200 -214.52072 -214.52072 -1.9443711e-08 -8.9357447e-09 1.0847647e-07 -1.5787186e-07 -214.52072 0 1714300 -214.52072 -214.52072 3.8465744e-10 2.0165063e-10 1.4843289e-09 -5.3200722e-10 -214.52072 0 1714386 -214.52072 -214.52072 7.9984445e-10 2.3292481e-10 -8.7175707e-10 3.0383656e-09 -214.52072 0 Loop time of 40.7399 on 1 procs for 1009 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.520604762 -214.52071535 -214.52071535 Force two-norm initial, final = 0.136317 1.0135e-11 Force max component initial, final = 0.121864 9.47566e-12 Final line search alpha, max atom move = 1 9.47566e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.867 | 37.867 | 37.867 | 0.0 | 92.95 Neigh | 0.19501 | 0.19501 | 0.19501 | 0.0 | 0.48 Comm | 0.8228 | 0.8228 | 0.8228 | 0.0 | 2.02 Output | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.00 Modify | 0.019171 | 0.019171 | 0.019171 | 0.0 | 0.05 Other | | 1.836 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74670 ave 74670 max 74670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74670 Ave neighs/atom = 643.707 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 : 1714386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714386 -214.51897 -214.51897 0.80501673 -2.0885783 -0.1543026 4.6579311 -214.51897 0 1714400 -214.51898 -214.51898 0.33592535 0.49362401 0.21086095 0.30329109 -214.51898 0 1714500 -214.51898 -214.51898 -0.23816884 -0.035386444 -0.3546024 -0.32451767 -214.51898 0 1714600 -214.51898 -214.51898 -0.160132 -0.16859027 -0.17151561 -0.14029012 -214.51898 0 1714700 -214.51898 -214.51898 -0.024873587 -0.018111451 -0.047543952 -0.0089653581 -214.51898 0 1714800 -214.51898 -214.51898 0.0047627523 0.0018594356 -0.020352984 0.032781805 -214.51898 0 1714900 -214.51898 -214.51898 0.00079907046 -0.00021257341 -0.0011847014 0.0037944862 -214.51898 0 1715000 -214.51898 -214.51898 0.00022580169 -6.4733881e-05 0.00021204781 0.00053009114 -214.51898 0 1715100 -214.51898 -214.51898 0.00065071709 0.000382006 -0.0015814854 0.0031516307 -214.51898 0 1715200 -214.51898 -214.51898 -2.7234886e-07 5.9790821e-07 -1.4732831e-06 5.8328288e-08 -214.51898 0 1715300 -214.51898 -214.51898 -4.6373387e-09 -1.9350642e-08 1.2887816e-08 -7.4491902e-09 -214.51898 0 1715307 -214.51898 -214.51898 2.400144e-09 -6.603167e-09 -1.5130269e-09 1.5316626e-08 -214.51898 0 Loop time of 37.0941 on 1 procs for 921 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.518971608 -214.518979165 -214.518979165 Force two-norm initial, final = 0.0172697 6.12412e-11 Force max component initial, final = 0.0145278 4.77714e-11 Final line search alpha, max atom move = 1 4.77714e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.696 | 34.696 | 34.696 | 0.0 | 93.53 Neigh | 0.073086 | 0.073086 | 0.073086 | 0.0 | 0.20 Comm | 0.70345 | 0.70345 | 0.70345 | 0.0 | 1.90 Output | 0.020904 | 0.020904 | 0.020904 | 0.0 | 0.06 Modify | 0.0024655 | 0.0024655 | 0.0024655 | 0.0 | 0.01 Other | | 1.599 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74650 ave 74650 max 74650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74650 Ave neighs/atom = 643.534 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 : 1715307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715307 -214.53025 -214.53025 -5.147013 13.468124 0.61980969 -29.528972 -214.53025 0 1715400 -214.53032 -214.53032 -0.15449988 0.047769015 -0.091715034 -0.41955361 -214.53032 0 1715500 -214.53032 -214.53032 -0.071352705 -0.16653658 0.020617362 -0.068138896 -214.53032 0 1715600 -214.53032 -214.53032 -0.13182791 -0.11558319 -0.18175567 -0.09814486 -214.53032 0 1715700 -214.53032 -214.53032 0.10311047 0.19566123 0.23063769 -0.11696751 -214.53032 0 1715800 -214.53032 -214.53032 0.0026816452 0.0034354444 0.0022781474 0.0023313436 -214.53032 0 1715900 -214.53032 -214.53032 2.7892454e-06 -0.00011685666 0.00027285398 -0.00014762958 -214.53032 0 1716000 -214.53032 -214.53032 -0.00010542384 -9.9137722e-05 -7.6336411e-05 -0.0001407974 -214.53032 0 1716071 -214.53032 -214.53032 3.4436022e-08 -3.1542352e-08 5.3584084e-07 -4.0099042e-07 -214.53032 0 Loop time of 30.9475 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.530249334 -214.530316298 -214.530316298 Force two-norm initial, final = 0.103093 3.15817e-09 Force max component initial, final = 0.0920996 1.67122e-09 Final line search alpha, max atom move = 1 1.67122e-09 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.998 | 28.998 | 28.998 | 0.0 | 93.70 Neigh | 0.20359 | 0.20359 | 0.20359 | 0.0 | 0.66 Comm | 0.35492 | 0.35492 | 0.35492 | 0.0 | 1.15 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.022557 | 0.022557 | 0.022557 | 0.0 | 0.07 Other | | 1.368 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74650 ave 74650 max 74650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74650 Ave neighs/atom = 643.534 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716071 -214.55424 -214.55424 -10.74968 28.361102 2.1212804 -62.731421 -214.55424 0 1716100 -214.5545 -214.5545 -1.4388173 3.4964779 -2.4677675 -5.3451624 -214.5545 0 1716200 -214.55452 -214.55452 -0.051970599 -0.005710131 0.062983481 -0.21318515 -214.55452 0 1716300 -214.55452 -214.55452 -0.10275645 -0.14608355 -0.10263506 -0.059550741 -214.55452 0 1716400 -214.55452 -214.55452 -0.00027512856 0.21165721 -0.049108263 -0.16337433 -214.55452 0 1716500 -214.55452 -214.55452 -0.0035726268 0.020445461 -0.013073796 -0.018089546 -214.55452 0 1716600 -214.55452 -214.55452 -7.1755301e-05 -0.0012241307 -0.00053844506 0.0015473098 -214.55452 0 1716700 -214.55452 -214.55452 -6.8731059e-06 2.6391454e-05 -2.5588782e-05 -2.142199e-05 -214.55452 0 1716800 -214.55452 -214.55452 -9.9023225e-08 -5.4194007e-07 -8.6039869e-08 3.3091027e-07 -214.55452 0 1716826 -214.55452 -214.55452 -1.7443532e-07 -3.2879603e-07 -8.8809771e-08 -1.0570016e-07 -214.55452 0 Loop time of 30.6974 on 1 procs for 755 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.55424167 -214.554523105 -214.554523105 Force two-norm initial, final = 0.218437 1.64679e-09 Force max component initial, final = 0.195648 1.02528e-09 Final line search alpha, max atom move = 1 1.02528e-09 Iterations, force evaluations = 755 1509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.72 | 28.72 | 28.72 | 0.0 | 93.56 Neigh | 0.32856 | 0.32856 | 0.32856 | 0.0 | 1.07 Comm | 0.48313 | 0.48313 | 0.48313 | 0.0 | 1.57 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.0021098 | 0.0021098 | 0.0021098 | 0.0 | 0.01 Other | | 1.163 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74658 ave 74658 max 74658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74658 Ave neighs/atom = 643.603 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 : 1716826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716826 -214.59048 -214.59048 -16.312981 41.775256 3.0169418 -93.731142 -214.59048 0 1716900 -214.5911 -214.5911 -0.64815205 -1.5334979 0.054007057 -0.46496533 -214.5911 0 1717000 -214.59111 -214.59111 -0.053317715 0.2373221 -0.31469949 -0.082575757 -214.59111 0 1717100 -214.59111 -214.59111 0.11203591 -0.0068134997 0.23537928 0.10754194 -214.59111 0 1717189 -214.59111 -214.59111 -3.7628873e-05 -0.0014842457 0.0010457284 0.00032563074 -214.59111 0 Loop time of 15.2406 on 1 procs for 363 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.59047515 -214.591107418 -214.591107418 Force two-norm initial, final = 0.325561 1.50961e-05 Force max component initial, final = 0.292305 4.62747e-06 Final line search alpha, max atom move = 1 4.62747e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.568 | 13.568 | 13.568 | 0.0 | 89.02 Neigh | 0.60274 | 0.60274 | 0.60274 | 0.0 | 3.95 Comm | 0.34094 | 0.34094 | 0.34094 | 0.0 | 2.24 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.01 Other | | 0.7279 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74698 ave 74698 max 74698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74698 Ave neighs/atom = 643.948 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 : 1717189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717189 -214.63816 -214.63816 -21.726814 53.407117 4.1151767 -122.70274 -214.63816 0 1717200 -214.63903 -214.63903 -7.6192874 -13.413662 -4.4427451 -5.0014551 -214.63903 0 1717300 -214.63925 -214.63925 -0.20616645 0.91015277 -1.8853108 0.35665864 -214.63925 0 1717400 -214.63925 -214.63925 -0.85100978 -1.1056793 -1.2349641 -0.21238591 -214.63925 0 1717500 -214.63925 -214.63925 0.27581056 0.44634677 0.87534092 -0.494256 -214.63925 0 1717600 -214.63925 -214.63925 0.010070524 -0.017654352 0.061598691 -0.013732767 -214.63925 0 1717700 -214.63925 -214.63925 -0.0094781987 -0.020627907 -0.011501303 0.0036946148 -214.63925 0 1717800 -214.63925 -214.63925 0.0036958636 0.0040340124 0.001886928 0.0051666505 -214.63925 0 1717900 -214.63925 -214.63925 0.0013786565 0.0014948386 0.0011725894 0.0014685415 -214.63925 0 1718000 -214.63925 -214.63925 -6.5786553e-07 1.5760219e-06 -2.4065214e-06 -1.143097e-06 -214.63925 0 1718100 -214.63925 -214.63925 5.8962021e-07 -1.0680794e-06 5.0533395e-07 2.3316061e-06 -214.63925 0 1718200 -214.63925 -214.63925 7.4606119e-07 7.0967901e-08 3.2460152e-06 -1.0787995e-06 -214.63925 0 1718300 -214.63925 -214.63925 3.2302247e-07 4.7288297e-07 1.5908972e-07 3.3709472e-07 -214.63925 0 1718400 -214.63925 -214.63925 -1.7487339e-09 9.675123e-10 -7.6542187e-09 1.4405046e-09 -214.63925 0 1718424 -214.63925 -214.63925 -3.8562801e-10 2.5469596e-09 -1.0215885e-09 -2.6822551e-09 -214.63925 0 Loop time of 50.5259 on 1 procs for 1235 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.638164585 -214.639253122 -214.639253122 Force two-norm initial, final = 0.42451 1.43035e-11 Force max component initial, final = 0.382602 8.36449e-12 Final line search alpha, max atom move = 1 8.36449e-12 Iterations, force evaluations = 1235 2469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.561 | 46.561 | 46.561 | 0.0 | 92.15 Neigh | 0.89678 | 0.89678 | 0.89678 | 0.0 | 1.77 Comm | 0.7338 | 0.7338 | 0.7338 | 0.0 | 1.45 Output | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.00 Modify | 0.02383 | 0.02383 | 0.02383 | 0.0 | 0.05 Other | | 2.31 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718424 -214.69618 -214.69618 -26.051054 62.474017 6.1486417 -146.77582 -214.69618 0 1718500 -214.69773 -214.69773 -0.85247891 -2.4532943 -0.48349018 0.37934772 -214.69773 0 1718600 -214.69776 -214.69776 -0.99473813 -2.3646507 -0.91137444 0.29181073 -214.69776 0 1718700 -214.69776 -214.69776 0.5911848 -0.047263541 -0.071902734 1.8927207 -214.69776 0 1718800 -214.69777 -214.69777 -0.66355477 -0.65240877 -5.1843437 3.8460881 -214.69777 0 1718900 -214.69777 -214.69777 0.029523811 0.045211804 0.15149271 -0.10813308 -214.69777 0 1719000 -214.69777 -214.69777 0.054197398 0.052789857 0.11322558 -0.003423247 -214.69777 0 1719100 -214.69777 -214.69777 0.017789542 0.013581668 -0.010340523 0.050127481 -214.69777 0 1719200 -214.69777 -214.69777 -0.0017657571 -0.00072822466 0.017128872 -0.021697919 -214.69777 0 1719300 -214.69777 -214.69777 -3.1120877e-06 -1.5237961e-05 -1.6055134e-05 2.1956832e-05 -214.69777 0 1719380 -214.69777 -214.69777 -7.9135961e-07 -6.9172788e-07 -7.5436084e-07 -9.2799012e-07 -214.69777 0 Loop time of 40.4415 on 1 procs for 956 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.69617523 -214.697771871 -214.697771871 Force two-norm initial, final = 0.506249 4.31425e-09 Force max component initial, final = 0.457583 2.89347e-09 Final line search alpha, max atom move = 1 2.89347e-09 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.419 | 36.419 | 36.419 | 0.0 | 90.05 Neigh | 1.808 | 1.808 | 1.808 | 0.0 | 4.47 Comm | 0.68954 | 0.68954 | 0.68954 | 0.0 | 1.71 Output | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.00 Modify | 0.0026629 | 0.0026629 | 0.0026629 | 0.0 | 0.01 Other | | 1.522 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 159 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719380 -214.76288 -214.76288 -29.488023 69.143615 8.8697441 -166.47743 -214.76288 0 1719400 -214.76467 -214.76467 -2.3576839 -27.25282 0.64958575 19.530182 -214.76467 0 1719500 -214.76497 -214.76497 0.12130564 -0.84501775 -0.062073894 1.2710086 -214.76497 0 1719600 -214.76498 -214.76498 -0.09624746 1.0469525 -1.1257841 -0.20991085 -214.76498 0 1719700 -214.76498 -214.76498 0.20819994 0.38120701 -0.32597819 0.56937101 -214.76498 0 1719800 -214.76498 -214.76498 -0.20897843 -0.028125877 -0.35634548 -0.24246392 -214.76498 0 1719900 -214.76498 -214.76498 -0.010343622 -0.011041637 -0.011721137 -0.0082680927 -214.76498 0 1720000 -214.76498 -214.76498 -0.0030642832 0.0037831988 -0.010090603 -0.0028854454 -214.76498 0 1720100 -214.76498 -214.76498 -9.7929905e-07 -2.5913229e-05 3.2778437e-05 -9.8031048e-06 -214.76498 0 1720124 -214.76498 -214.76498 -2.0663359e-05 -0.00065456779 0.00063119021 -3.8612493e-05 -214.76498 0 Loop time of 31.5697 on 1 procs for 744 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.762879435 -214.76497935 -214.76497935 Force two-norm initial, final = 0.572389 2.85917e-06 Force max component initial, final = 0.518895 2.03924e-06 Final line search alpha, max atom move = 1 2.03924e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.315 | 28.315 | 28.315 | 0.0 | 89.69 Neigh | 1.402 | 1.402 | 1.402 | 0.0 | 4.44 Comm | 0.64134 | 0.64134 | 0.64134 | 0.0 | 2.03 Output | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.00 Modify | 0.022484 | 0.022484 | 0.022484 | 0.0 | 0.07 Other | | 1.188 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 Neighbor list builds = 118 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720124 -214.83612 -214.83612 -31.74814 71.52597 12.615866 -179.38626 -214.83612 0 1720200 -214.83856 -214.83856 0.32994953 0.069886484 -0.51002223 1.4299843 -214.83856 0 1720300 -214.83863 -214.83863 0.031311632 0.2046567 -0.0096492536 -0.10107255 -214.83863 0 1720400 -214.83863 -214.83863 0.17527901 0.899558 -0.49065571 0.11693475 -214.83863 0 1720500 -214.83863 -214.83863 0.06410629 0.20754424 -0.019265775 0.0040404056 -214.83863 0 1720600 -214.83863 -214.83863 -0.014370071 -0.00021388141 -0.038440505 -0.0044558254 -214.83863 0 1720700 -214.83863 -214.83863 -0.000819447 -0.0012141545 -0.0012842058 4.0019289e-05 -214.83863 0 1720800 -214.83863 -214.83863 0.00080199975 5.549792e-05 0.00125048 0.0011000213 -214.83863 0 1720801 -214.83863 -214.83863 9.3174898e-05 0.00083167133 0.0013939517 -0.0019460983 -214.83863 0 Loop time of 30.4556 on 1 procs for 677 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 = -214.836117235 -214.838627499 -214.838627499 Force two-norm initial, final = 0.613934 8.12103e-06 Force max component initial, final = 0.558998 6.06561e-06 Final line search alpha, max atom move = 1 6.06561e-06 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.545 | 27.545 | 27.545 | 0.0 | 90.44 Neigh | 1.2781 | 1.2781 | 1.2781 | 0.0 | 4.20 Comm | 0.46755 | 0.46755 | 0.46755 | 0.0 | 1.54 Output | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.00 Modify | 0.022391 | 0.022391 | 0.022391 | 0.0 | 0.07 Other | | 1.142 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75010 ave 75010 max 75010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75010 Ave neighs/atom = 646.638 Neighbor list builds = 113 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720801 -214.91307 -214.91307 -32.878139 69.401485 17.064323 -185.10022 -214.91307 0 1720900 -214.91578 -214.91578 -0.92140984 2.1670468 2.5343648 -7.4656411 -214.91578 0 1721000 -214.91583 -214.91583 0.2142176 0.52406326 -0.61336386 0.73195339 -214.91583 0 1721100 -214.91583 -214.91583 0.10108264 -0.56620792 0.032236306 0.83721953 -214.91583 0 1721200 -214.91583 -214.91583 0.0013302148 0.0020641873 0.0039705755 -0.0020441182 -214.91583 0 1721300 -214.91583 -214.91583 -1.1263799e-05 -1.2983565e-07 1.1293271e-05 -4.4954832e-05 -214.91583 0 1721400 -214.91583 -214.91583 -2.4689742e-07 1.7189513e-06 -1.277525e-06 -1.1821185e-06 -214.91583 0 1721497 -214.91583 -214.91583 -6.5345411e-10 5.1588415e-09 -4.6890832e-09 -2.4301206e-09 -214.91583 0 Loop time of 31.387 on 1 procs for 696 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 = -214.913072387 -214.915827071 -214.915827071 Force two-norm initial, final = 0.629637 8.51178e-11 Force max component initial, final = 0.57666 1.74832e-11 Final line search alpha, max atom move = 1 1.74832e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.975 | 27.975 | 27.975 | 0.0 | 89.13 Neigh | 1.683 | 1.683 | 1.683 | 0.0 | 5.36 Comm | 0.55452 | 0.55452 | 0.55452 | 0.0 | 1.77 Output | 0.020656 | 0.020656 | 0.020656 | 0.0 | 0.07 Modify | 0.0020461 | 0.0020461 | 0.0020461 | 0.0 | 0.01 Other | | 1.152 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75054 ave 75054 max 75054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75054 Ave neighs/atom = 647.017 Neighbor list builds = 130 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721497 -214.9903 -214.9903 -32.828955 62.023099 22.418578 -182.92854 -214.9903 0 1721500 -214.99089 -214.99089 -16.213397 -168.85748 105.99164 14.225643 -214.99089 0 1721600 -214.99293 -214.99293 4.7388311 2.5861672 3.2617039 8.3686223 -214.99293 0 1721700 -214.99306 -214.99306 3.1317241 2.0190752 3.2892991 4.086798 -214.99306 0 1721800 -214.99307 -214.99307 0.017473549 0.6372943 -0.53928452 -0.045589133 -214.99307 0 1721900 -214.99307 -214.99307 0.0015941626 0.0025068002 -0.012020795 0.014296483 -214.99307 0 1721965 -214.99307 -214.99307 -0.00085924192 -0.0010611159 -0.00052359531 -0.00099301455 -214.99307 0 Loop time of 22.0227 on 1 procs for 468 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 = -214.990302247 -214.99306663 -214.99306663 Force two-norm initial, final = 0.617263 7.50961e-06 Force max component initial, final = 0.569752 3.30327e-06 Final line search alpha, max atom move = 1 3.30327e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.918 | 18.918 | 18.918 | 0.0 | 85.90 Neigh | 1.7225 | 1.7225 | 1.7225 | 0.0 | 7.82 Comm | 0.45841 | 0.45841 | 0.45841 | 0.0 | 2.08 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.04226 | 0.04226 | 0.04226 | 0.0 | 0.19 Other | | 0.8815 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 142 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721965 -215.06379 -215.06379 -31.367559 49.106965 28.403964 -171.6136 -215.06379 0 1722000 -215.06601 -215.06601 -7.2254827 20.295691 -29.839497 -12.132642 -215.06601 0 1722100 -215.06624 -215.06624 -0.62465091 0.89823864 -0.52201461 -2.2501768 -215.06624 0 1722200 -215.06627 -215.06627 0.34372487 0.45473962 0.58805421 -0.011619214 -215.06627 0 1722300 -215.06628 -215.06628 0.32048807 0.77850195 -0.050019987 0.23298224 -215.06628 0 1722400 -215.06629 -215.06629 -0.073380983 -0.12146058 -0.41042143 0.31173906 -215.06629 0 1722500 -215.06629 -215.06629 -0.057876385 0.03389575 0.041582751 -0.24910766 -215.06629 0 1722600 -215.06629 -215.06629 -0.031805313 -0.12116176 -0.052476852 0.078222672 -215.06629 0 1722700 -215.06629 -215.06629 -0.0035263894 -0.0027213508 -0.0040654952 -0.0037923221 -215.06629 0 1722800 -215.06629 -215.06629 -2.1041443e-06 0.00056430268 0.00055253371 -0.0011231488 -215.06629 0 1722900 -215.06629 -215.06629 -6.6669115e-07 -1.2972022e-05 9.6593305e-06 1.3126182e-06 -215.06629 0 1722937 -215.06629 -215.06629 -1.7871709e-06 -2.5416208e-06 -1.943449e-06 -8.7644302e-07 -215.06629 0 Loop time of 43.8578 on 1 procs for 972 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 = -215.063794835 -215.066287096 -215.066287096 Force two-norm initial, final = 0.573985 1.03617e-08 Force max component initial, final = 0.534381 7.91063e-09 Final line search alpha, max atom move = 1 7.91063e-09 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.637 | 38.637 | 38.637 | 0.0 | 88.10 Neigh | 2.6069 | 2.6069 | 2.6069 | 0.0 | 5.94 Comm | 0.87742 | 0.87742 | 0.87742 | 0.0 | 2.00 Output | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.00 Modify | 0.023142 | 0.023142 | 0.023142 | 0.0 | 0.05 Other | | 1.713 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 198 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722937 -215.12923 -215.12923 -27.593434 32.093771 35.794689 -150.66876 -215.12923 0 1723000 -215.13113 -215.13113 -0.56733869 5.3022611 -18.924934 11.920657 -215.13113 0 1723100 -215.1312 -215.1312 -0.13306131 0.00077943996 -0.37052883 -0.029434541 -215.1312 0 1723200 -215.1312 -215.1312 -0.069973821 0.14323506 0.036415897 -0.38957242 -215.1312 0 1723300 -215.1312 -215.1312 0.25650383 0.089503634 -0.013442297 0.69345014 -215.1312 0 1723400 -215.1312 -215.1312 -0.044172709 -0.11441987 0.05024171 -0.06833997 -215.1312 0 1723500 -215.1312 -215.1312 -0.0042182342 -0.0046178982 0.0066741871 -0.014710991 -215.1312 0 1723600 -215.1312 -215.1312 -0.009500212 -0.024426685 0.0008122102 -0.0048861609 -215.1312 0 1723700 -215.1312 -215.1312 -0.00050673426 -0.0031974955 -0.0022424525 0.0039197453 -215.1312 0 1723800 -215.1312 -215.1312 -6.4171104e-05 -2.0549061e-05 -0.00017619127 4.2270182e-06 -215.1312 0 1723900 -215.1312 -215.1312 -1.4621315e-08 -8.5298272e-09 -1.1728917e-08 -2.3605201e-08 -215.1312 0 1724000 -215.1312 -215.1312 2.6648467e-08 5.4188638e-08 5.3362926e-09 2.042047e-08 -215.1312 0 1724002 -215.1312 -215.1312 2.6305435e-09 -9.3884873e-09 9.7937864e-09 7.4863315e-09 -215.1312 0 Loop time of 46.9815 on 1 procs for 1065 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 = -215.129234163 -215.131202385 -215.131202385 Force two-norm initial, final = 0.502365 7.18193e-11 Force max component initial, final = 0.469057 3.04818e-11 Final line search alpha, max atom move = 1 3.04818e-11 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.887 | 42.887 | 42.887 | 0.0 | 91.29 Neigh | 1.2464 | 1.2464 | 1.2464 | 0.0 | 2.65 Comm | 0.82351 | 0.82351 | 0.82351 | 0.0 | 1.75 Output | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.00 Modify | 0.0030534 | 0.0030534 | 0.0030534 | 0.0 | 0.01 Other | | 2.021 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 106 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724002 -215.1825 -215.1825 -22.143265 10.669901 43.647436 -120.74713 -215.1825 0 1724100 -215.18379 -215.18379 -0.99278275 -0.63412841 -2.3641546 0.019934743 -215.18379 0 1724200 -215.1838 -215.1838 -0.17752527 -0.32214405 -0.11185282 -0.098578958 -215.1838 0 1724300 -215.1838 -215.1838 -0.025514856 -0.14440444 0.069755081 -0.0018952089 -215.1838 0 1724400 -215.1838 -215.1838 0.00021200879 -0.01008152 -0.0051659392 0.015883485 -215.1838 0 1724500 -215.1838 -215.1838 1.4298531e-05 -3.4260828e-06 0.00010179651 -5.5474835e-05 -215.1838 0 1724600 -215.1838 -215.1838 -1.1395692e-06 -6.624025e-07 3.7872051e-06 -6.5435103e-06 -215.1838 0 1724700 -215.1838 -215.1838 6.6929522e-09 1.0633523e-08 2.2270181e-09 7.2183156e-09 -215.1838 0 1724800 -215.1838 -215.1838 1.7896895e-08 -1.5141427e-08 3.9146461e-08 2.968565e-08 -215.1838 0 1724900 -215.1838 -215.1838 8.3164655e-09 1.8067363e-08 9.175348e-09 -2.2933147e-09 -215.1838 0 1725000 -215.1838 -215.1838 -6.2047666e-10 -7.197337e-10 -1.2703525e-09 1.286562e-10 -215.1838 0 1725056 -215.1838 -215.1838 7.0831402e-10 4.5088164e-10 4.4233439e-10 1.231726e-09 -215.1838 0 Loop time of 46.2422 on 1 procs for 1054 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 = -215.182497851 -215.183798827 -215.183798827 Force two-norm initial, final = 0.409107 4.49769e-12 Force max component initial, final = 0.375835 3.83462e-12 Final line search alpha, max atom move = 1 3.83462e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.261 | 42.261 | 42.261 | 0.0 | 91.39 Neigh | 1.1733 | 1.1733 | 1.1733 | 0.0 | 2.54 Comm | 0.99479 | 0.99479 | 0.99479 | 0.0 | 2.15 Output | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.00 Modify | 0.023421 | 0.023421 | 0.023421 | 0.0 | 0.05 Other | | 1.789 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725056 -215.22031 -215.22031 -15.863645 -13.461536 50.735231 -84.864629 -215.22031 0 1725100 -215.22092 -215.22092 -3.7293154 -7.2973874 -4.7419391 0.8513804 -215.22092 0 1725200 -215.22097 -215.22097 0.78913446 1.0334823 1.9376184 -0.6036973 -215.22097 0 1725300 -215.22097 -215.22097 0.072539889 -0.12113174 0.29322444 0.045526966 -215.22097 0 1725400 -215.22097 -215.22097 0.18175914 0.33292366 0.29070316 -0.07834939 -215.22097 0 1725500 -215.22098 -215.22098 0.0019883179 0.0038391763 0.0047466999 -0.0026209225 -215.22098 0 1725600 -215.22098 -215.22098 0.0010308489 0.00096322949 0.0021407147 -1.1397571e-05 -215.22098 0 1725700 -215.22098 -215.22098 4.0352169e-05 3.5574729e-05 7.734575e-06 7.7747204e-05 -215.22098 0 1725756 -215.22098 -215.22098 7.3171914e-05 2.2854903e-05 0.00011713565 7.9525192e-05 -215.22098 0 Loop time of 31.0548 on 1 procs for 700 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 = -215.220307765 -215.220975066 -215.220975066 Force two-norm initial, final = 0.31584 4.47751e-07 Force max component initial, final = 0.264109 3.64435e-07 Final line search alpha, max atom move = 1 3.64435e-07 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.332 | 28.332 | 28.332 | 0.0 | 91.23 Neigh | 1.078 | 1.078 | 1.078 | 0.0 | 3.47 Comm | 0.49861 | 0.49861 | 0.49861 | 0.0 | 1.61 Output | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.00 Modify | 0.0022988 | 0.0022988 | 0.0022988 | 0.0 | 0.01 Other | | 1.143 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725756 -215.24093 -215.24093 -8.8522121 -37.634008 57.551951 -46.474579 -215.24093 0 1725800 -215.24114 -215.24114 0.023479236 -1.0501041 1.62869 -0.5081482 -215.24114 0 1725900 -215.24115 -215.24115 -0.95552566 -1.5055303 -1.1723149 -0.18873184 -215.24115 0 1726000 -215.24116 -215.24116 -0.1881263 -0.3978277 -0.11972327 -0.04682793 -215.24116 0 1726100 -215.24116 -215.24116 -0.12776077 -0.088834799 -0.12906203 -0.16538549 -215.24116 0 1726200 -215.24116 -215.24116 -0.007372467 -0.022833188 0.014207593 -0.013491806 -215.24116 0 1726300 -215.24116 -215.24116 -0.0028155406 0.025933198 -0.016366716 -0.018013104 -215.24116 0 1726400 -215.24116 -215.24116 -0.00027751481 -0.0017885816 0.00020300375 0.00075303339 -215.24116 0 1726500 -215.24116 -215.24116 3.5278592e-06 7.5758975e-07 8.4234276e-06 1.4025603e-06 -215.24116 0 1726600 -215.24116 -215.24116 8.0015601e-08 -1.0028325e-06 -2.5619e-06 3.8047793e-06 -215.24116 0 1726700 -215.24116 -215.24116 9.7835115e-07 1.8955482e-06 1.130236e-06 -9.0730788e-08 -215.24116 0 1726800 -215.24116 -215.24116 -3.1144986e-06 -2.9125231e-06 -3.5132072e-06 -2.9177656e-06 -215.24116 0 1726900 -215.24116 -215.24116 3.6123312e-11 -4.1613079e-08 4.4464545e-08 -2.7430961e-09 -215.24116 0 1727000 -215.24116 -215.24116 -1.6090898e-10 1.5256665e-09 -2.7917499e-10 -1.7292184e-09 -215.24116 0 1727085 -215.24116 -215.24116 -3.7628994e-10 1.6483978e-09 -9.9202524e-10 -1.7852424e-09 -215.24116 0 Loop time of 57.3226 on 1 procs for 1329 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 = -215.240927238 -215.241157528 -215.241157528 Force two-norm initial, final = 0.26023 8.22684e-12 Force max component initial, final = 0.179091 5.55578e-12 Final line search alpha, max atom move = 1 5.55578e-12 Iterations, force evaluations = 1329 2657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.14 | 53.14 | 53.14 | 0.0 | 92.70 Neigh | 0.63393 | 0.63393 | 0.63393 | 0.0 | 1.11 Comm | 0.96097 | 0.96097 | 0.96097 | 0.0 | 1.68 Output | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.00 Modify | 0.0037837 | 0.0037837 | 0.0037837 | 0.0 | 0.01 Other | | 2.583 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 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 : 1727085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727085 -215.24457 -215.24457 -1.1251654 -58.917425 62.538216 -6.9962875 -215.24457 0 1727100 -215.24463 -215.24463 0.63112267 2.4255019 1.8913792 -2.4235131 -215.24463 0 1727200 -215.24463 -215.24463 0.20296772 -0.42616318 0.39598169 0.63908466 -215.24463 0 1727300 -215.24463 -215.24463 0.06968477 0.37700352 0.16359002 -0.33153923 -215.24463 0 1727400 -215.24463 -215.24463 0.11413997 0.25179225 0.11901303 -0.028385372 -215.24463 0 1727500 -215.24463 -215.24463 0.0015186001 -0.014168915 0.0045046101 0.014220105 -215.24463 0 1727600 -215.24463 -215.24463 0.0016398226 0.0047697526 0.0013546188 -0.0012049035 -215.24463 0 1727700 -215.24463 -215.24463 0.00018656912 0.00074627189 0.00014252629 -0.00032909081 -215.24463 0 1727800 -215.24463 -215.24463 -1.3544486e-05 -1.0937452e-05 -1.6067373e-05 -1.3628633e-05 -215.24463 0 1727900 -215.24463 -215.24463 1.3784338e-08 4.3277453e-08 1.4681488e-08 -1.6605927e-08 -215.24463 0 1728000 -215.24463 -215.24463 1.1458932e-08 1.2566236e-08 3.7946506e-10 2.1431096e-08 -215.24463 0 1728100 -215.24463 -215.24463 1.0965866e-08 8.5978179e-09 2.3708747e-08 5.9103252e-10 -215.24463 0 1728190 -215.24463 -215.24463 -3.5677905e-10 1.1852043e-11 -1.1260472e-09 4.385797e-11 -215.24463 0 Loop time of 47.3122 on 1 procs for 1105 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 = -215.244567219 -215.244633203 -215.244633203 Force two-norm initial, final = 0.268378 4.24503e-12 Force max component initial, final = 0.194596 3.50285e-12 Final line search alpha, max atom move = 1 3.50285e-12 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.586 | 44.586 | 44.586 | 0.0 | 94.24 Neigh | 0.21107 | 0.21107 | 0.21107 | 0.0 | 0.45 Comm | 0.93722 | 0.93722 | 0.93722 | 0.0 | 1.98 Output | 0.021054 | 0.021054 | 0.021054 | 0.0 | 0.04 Modify | 0.0031316 | 0.0031316 | 0.0031316 | 0.0 | 0.01 Other | | 1.553 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74946 ave 74946 max 74946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74946 Ave neighs/atom = 646.086 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 : 1728190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728190 -215.23335 -215.23335 4.3459889 -76.57568 64.106127 25.50752 -215.23335 0 1728200 -215.23346 -215.23346 4.5546046 15.007061 4.1289787 -5.4722254 -215.23346 0 1728300 -215.23348 -215.23348 -0.46352289 -1.6019438 -0.39767663 0.60905173 -215.23348 0 1728400 -215.23348 -215.23348 0.17625225 -0.030246886 0.64998927 -0.090985643 -215.23348 0 1728500 -215.23348 -215.23348 0.052221706 -0.066443047 -0.27093842 0.49404659 -215.23348 0 1728600 -215.23348 -215.23348 -0.058664332 0.22249036 -0.10117878 -0.29730457 -215.23348 0 1728700 -215.23348 -215.23348 0.00069403679 0.00061876819 -0.0021386705 0.0036020127 -215.23348 0 1728800 -215.23348 -215.23348 -0.0014921021 -0.0012442852 -0.0031837817 -4.8239501e-05 -215.23348 0 1728900 -215.23348 -215.23348 7.5356211e-08 8.2054194e-05 -4.4426435e-05 -3.740169e-05 -215.23348 0 1728940 -215.23348 -215.23348 -6.5992056e-07 -2.5712465e-06 -2.623662e-06 3.2151468e-06 -215.23348 0 Loop time of 32.3628 on 1 procs for 750 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 = -215.233345488 -215.233483301 -215.233483301 Force two-norm initial, final = 0.321275 2.74932e-08 Force max component initial, final = 0.238274 1.00038e-08 Final line search alpha, max atom move = 0.5 5.0019e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.232 | 30.232 | 30.232 | 0.0 | 93.42 Neigh | 0.23524 | 0.23524 | 0.23524 | 0.0 | 0.73 Comm | 0.63067 | 0.63067 | 0.63067 | 0.0 | 1.95 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.00 Modify | 0.01846 | 0.01846 | 0.01846 | 0.0 | 0.06 Other | | 1.246 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74810 ave 74810 max 74810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74810 Ave neighs/atom = 644.914 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 : 1728940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728940 -215.21076 -215.21076 10.066928 -87.009973 64.104943 53.105814 -215.21076 0 1729000 -215.21107 -215.21107 1.1340625 1.8319979 -0.68145539 2.2516448 -215.21107 0 1729100 -215.21108 -215.21108 -0.17893627 0.63211383 -0.11189333 -1.0570293 -215.21108 0 1729200 -215.21109 -215.21109 -0.18562505 -0.24294505 0.10736171 -0.4212918 -215.21109 0 1729300 -215.21109 -215.21109 0.054244002 0.050069767 0.060190488 0.052471751 -215.21109 0 1729400 -215.21109 -215.21109 0.027708579 0.15338115 -0.00071517482 -0.06954024 -215.21109 0 1729500 -215.21109 -215.21109 0.044640594 0.015167159 0.030319185 0.088435437 -215.21109 0 1729600 -215.21109 -215.21109 0.00059077616 0.0027345195 0.0021048055 -0.0030669965 -215.21109 0 1729700 -215.21109 -215.21109 7.5833913e-05 6.5122596e-06 -1.7287443e-06 0.00022271822 -215.21109 0 1729705 -215.21109 -215.21109 -7.7214361e-06 -3.3129326e-05 1.7348514e-05 -7.3834969e-06 -215.21109 0 Loop time of 33.2263 on 1 procs for 765 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 = -215.210757868 -215.211086054 -215.211086054 Force two-norm initial, final = 0.376428 9.4883e-07 Force max component initial, final = 0.270749 1.74393e-07 Final line search alpha, max atom move = 1 1.74393e-07 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.9 | 30.9 | 30.9 | 0.0 | 93.00 Neigh | 0.40348 | 0.40348 | 0.40348 | 0.0 | 1.21 Comm | 0.61492 | 0.61492 | 0.61492 | 0.0 | 1.85 Output | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.00 Modify | 0.023424 | 0.023424 | 0.023424 | 0.0 | 0.07 Other | | 1.284 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 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 : 1729705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729705 -215.23738 -215.23738 -10.971075 2.7083345 24.790295 -60.411853 -215.23738 0 1729800 -215.2377 -215.2377 2.1433093 3.0735066 -1.211851 4.5682724 -215.2377 0 1729900 -215.23771 -215.23771 -0.16817677 -0.085929731 0.96578999 -1.3843906 -215.23771 0 1730000 -215.23772 -215.23772 0.32152077 0.27438927 0.61328532 0.076887706 -215.23772 0 1730100 -215.23772 -215.23772 -0.064435835 -0.091905031 0.36831671 -0.46971918 -215.23772 0 1730200 -215.23772 -215.23772 -0.017635653 -0.071025653 0.055012028 -0.036893334 -215.23772 0 1730300 -215.23772 -215.23772 -0.070662507 -0.14127457 -0.034662555 -0.036050391 -215.23772 0 1730400 -215.23772 -215.23772 -0.053856739 -0.0035309388 0.001702287 -0.15974157 -215.23772 0 1730500 -215.23772 -215.23772 6.4062847e-05 0.00021341961 -8.8154553e-05 6.6923484e-05 -215.23772 0 1730600 -215.23772 -215.23772 2.6058864e-07 1.3368401e-05 -8.4222435e-06 -4.1643918e-06 -215.23772 0 1730700 -215.23772 -215.23772 -4.0323506e-08 -7.9121407e-08 -7.9121304e-08 3.7272193e-08 -215.23772 0 1730800 -215.23772 -215.23772 -5.663217e-09 -3.1470282e-09 -6.9173945e-09 -6.9252282e-09 -215.23772 0 1730806 -215.23772 -215.23772 -3.0838312e-08 1.4833861e-09 -4.9542886e-08 -4.4455437e-08 -215.23772 0 Loop time of 49.0292 on 1 procs for 1101 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 = -215.237383095 -215.237718576 -215.237718576 Force two-norm initial, final = 0.207483 2.09401e-10 Force max component initial, final = 0.187995 1.54144e-10 Final line search alpha, max atom move = 1 1.54144e-10 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.167 | 44.167 | 44.167 | 0.0 | 90.08 Neigh | 1.7617 | 1.7617 | 1.7617 | 0.0 | 3.59 Comm | 1.051 | 1.051 | 1.051 | 0.0 | 2.14 Output | 0.021424 | 0.021424 | 0.021424 | 0.0 | 0.04 Modify | 0.0036573 | 0.0036573 | 0.0036573 | 0.0 | 0.01 Other | | 2.024 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 Neighbor list builds = 148 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730806 -215.21138 -215.21138 11.008681 -93.423464 65.973891 60.475616 -215.21138 0 1730900 -215.21179 -215.21179 -0.37394263 -0.57091918 -0.25108972 -0.299819 -215.21179 0 1731000 -215.21179 -215.21179 0.09904838 0.17708675 0.018227266 0.10183113 -215.21179 0 1731100 -215.21179 -215.21179 0.0017625665 0.0045264302 -0.0025740217 0.0033352911 -215.21179 0 1731200 -215.21179 -215.21179 -0.0013050644 -0.0014215571 -0.00038592572 -0.0021077104 -215.21179 0 1731300 -215.21179 -215.21179 6.3346489e-08 3.7265802e-08 7.3153601e-08 7.9620064e-08 -215.21179 0 1731400 -215.21179 -215.21179 1.9504058e-08 2.0048834e-09 1.5906928e-08 4.0600364e-08 -215.21179 0 1731465 -215.21179 -215.21179 8.244748e-10 2.1937971e-10 1.1004659e-09 1.1535788e-09 -215.21179 0 Loop time of 28.6324 on 1 procs for 659 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 = -215.211381828 -215.211791702 -215.211791702 Force two-norm initial, final = 0.404675 6.4055e-12 Force max component initial, final = 0.290703 3.58918e-12 Final line search alpha, max atom move = 1 3.58918e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.399 | 26.399 | 26.399 | 0.0 | 92.20 Neigh | 0.62279 | 0.62279 | 0.62279 | 0.0 | 2.18 Comm | 0.55797 | 0.55797 | 0.55797 | 0.0 | 1.95 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.00 Modify | 0.0019169 | 0.0019169 | 0.0019169 | 0.0 | 0.01 Other | | 1.051 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74422 ave 74422 max 74422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74422 Ave neighs/atom = 641.569 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731465 -215.1815 -215.1815 12.626353 -91.370786 59.798008 69.451835 -215.1815 0 1731500 -215.18193 -215.18193 4.4009109 -0.33822183 6.1937937 7.3471608 -215.18193 0 1731600 -215.18199 -215.18199 -1.7763589 -1.5424774 -1.822438 -1.9641615 -215.18199 0 1731700 -215.182 -215.182 0.080900288 0.43873171 -0.036368149 -0.1596627 -215.182 0 1731800 -215.182 -215.182 0.22660348 -0.022949353 0.48173442 0.22102536 -215.182 0 1731900 -215.182 -215.182 0.0051035673 -0.0052612397 0.030402442 -0.0098305005 -215.182 0 1732000 -215.182 -215.182 0.0066273883 0.029411652 -0.009587896 5.8409006e-05 -215.182 0 1732100 -215.182 -215.182 0.00056179467 0.00014981244 0.011094136 -0.0095585644 -215.182 0 1732200 -215.182 -215.182 -0.0014731464 -0.00092905488 -0.00062227445 -0.0028681098 -215.182 0 1732263 -215.182 -215.182 4.1344477e-08 5.829422e-07 -3.0845231e-07 -1.5045646e-07 -215.182 0 Loop time of 35.1921 on 1 procs for 798 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 = -215.18150288 -215.181996819 -215.181996819 Force two-norm initial, final = 0.405485 4.26185e-08 Force max component initial, final = 0.284336 9.34115e-09 Final line search alpha, max atom move = 0.5 4.67058e-09 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.119 | 32.119 | 32.119 | 0.0 | 91.27 Neigh | 0.98897 | 0.98897 | 0.98897 | 0.0 | 2.81 Comm | 0.62409 | 0.62409 | 0.62409 | 0.0 | 1.77 Output | 0.020774 | 0.020774 | 0.020774 | 0.0 | 0.06 Modify | 0.022651 | 0.022651 | 0.022651 | 0.0 | 0.06 Other | | 1.417 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74182 ave 74182 max 74182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74182 Ave neighs/atom = 639.5 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732263 -215.15162 -215.15162 13.030819 -82.633237 51.391243 70.334453 -215.15162 0 1732300 -215.15206 -215.15206 -1.7429717 -1.7768965 -2.7923995 -0.65961901 -215.15206 0 1732400 -215.1521 -215.1521 -0.011589243 0.025373541 -0.0073331513 -0.052808119 -215.1521 0 1732500 -215.1521 -215.1521 -0.10340257 -0.21671765 -0.048029052 -0.045461017 -215.1521 0 1732600 -215.1521 -215.1521 -0.01242035 -0.011338501 -0.049120848 0.023198299 -215.1521 0 1732700 -215.1521 -215.1521 0.0075390955 0.0070228443 0.0071749133 0.0084195287 -215.1521 0 1732800 -215.1521 -215.1521 -0.0011877536 0.00087642598 -0.0034984563 -0.0009412305 -215.1521 0 1732900 -215.1521 -215.1521 -3.9427678e-05 -0.00037570728 0.00038532668 -0.00012790244 -215.1521 0 1733000 -215.1521 -215.1521 4.3726068e-07 -4.2487436e-06 5.5359123e-06 2.4613294e-08 -215.1521 0 1733013 -215.1521 -215.1521 -4.8184212e-07 1.4269131e-05 1.1906325e-05 -2.7620983e-05 -215.1521 0 Loop time of 32.5924 on 1 procs for 750 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 = -215.151619276 -215.15209595 -215.15209595 Force two-norm initial, final = 0.376662 1.64097e-07 Force max component initial, final = 0.257165 8.59504e-08 Final line search alpha, max atom move = 1 8.59504e-08 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.233 | 30.233 | 30.233 | 0.0 | 92.76 Neigh | 0.5342 | 0.5342 | 0.5342 | 0.0 | 1.64 Comm | 0.60324 | 0.60324 | 0.60324 | 0.0 | 1.85 Output | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.00 Modify | 0.022537 | 0.022537 | 0.022537 | 0.0 | 0.07 Other | | 1.199 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74182 ave 74182 max 74182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74182 Ave neighs/atom = 639.5 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733013 -215.12491 -215.12491 11.671181 -69.800678 41.638026 63.176194 -215.12491 0 1733100 -215.12528 -215.12528 -0.26442339 -0.26881398 -0.26442989 -0.2600263 -215.12528 0 1733200 -215.12528 -215.12528 -0.16029832 -0.0124657 -0.26139873 -0.20703052 -215.12528 0 1733300 -215.12528 -215.12528 0.0055598088 -0.24041186 0.00036831751 0.25672297 -215.12528 0 1733400 -215.12528 -215.12528 0.01614646 0.089422683 -0.035833514 -0.005149789 -215.12528 0 1733500 -215.12528 -215.12528 -5.8853956e-06 0.00019979055 -0.00033353039 0.00011608365 -215.12528 0 1733600 -215.12528 -215.12528 -3.7673247e-07 5.2982597e-06 5.5794411e-06 -1.2007898e-05 -215.12528 0 1733700 -215.12528 -215.12528 -5.4594551e-08 1.3619973e-07 8.4689759e-09 -3.0845235e-07 -215.12528 0 1733800 -215.12528 -215.12528 1.7016422e-08 -2.7571634e-08 1.220058e-08 6.642032e-08 -215.12528 0 1733838 -215.12528 -215.12528 -9.0548995e-10 -7.7937813e-10 -1.8759786e-09 -6.1113091e-11 -215.12528 0 Loop time of 35.9987 on 1 procs for 825 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 = -215.124910739 -215.125284658 -215.125284658 Force two-norm initial, final = 0.323202 7.65638e-12 Force max component initial, final = 0.217247 5.83822e-12 Final line search alpha, max atom move = 1 5.83822e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.599 | 33.599 | 33.599 | 0.0 | 93.33 Neigh | 0.63432 | 0.63432 | 0.63432 | 0.0 | 1.76 Comm | 0.49172 | 0.49172 | 0.49172 | 0.0 | 1.37 Output | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.00 Modify | 0.0025275 | 0.0025275 | 0.0025275 | 0.0 | 0.01 Other | | 1.27 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74394 ave 74394 max 74394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74394 Ave neighs/atom = 641.328 Neighbor list builds = 54 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733838 -215.10383 -215.10383 9.5480659 -52.706553 30.902633 50.448118 -215.10383 0 1733900 -215.10406 -215.10406 -2.4242144 -6.0330746 0.29376114 -1.5333297 -215.10406 0 1734000 -215.10406 -215.10406 -0.00047273177 0.014507333 0.02067671 -0.036602239 -215.10406 0 1734100 -215.10406 -215.10406 -0.013672094 -0.03727531 0.015230785 -0.018971758 -215.10406 0 1734200 -215.10406 -215.10406 -9.7656225e-06 -0.00017382354 0.00062324868 -0.000478722 -215.10406 0 1734300 -215.10406 -215.10406 -2.3969154e-08 1.2087199e-06 -1.0247436e-06 -2.5588381e-07 -215.10406 0 1734372 -215.10406 -215.10406 -1.0458421e-07 1.8454971e-07 1.7382866e-07 -6.7213101e-07 -215.10406 0 Loop time of 23.2572 on 1 procs for 534 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.103831197 -215.104063369 -215.104063369 Force two-norm initial, final = 0.248914 2.42056e-09 Force max component initial, final = 0.164056 2.09194e-09 Final line search alpha, max atom move = 1 2.09194e-09 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.502 | 21.502 | 21.502 | 0.0 | 92.45 Neigh | 0.46122 | 0.46122 | 0.46122 | 0.0 | 1.98 Comm | 0.41425 | 0.41425 | 0.41425 | 0.0 | 1.78 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.043553 | 0.043553 | 0.043553 | 0.0 | 0.19 Other | | 0.8362 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 1734372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734372 -215.09009 -215.09009 5.369532 -34.487874 18.772941 31.823529 -215.09009 0 1734400 -215.09018 -215.09018 -0.42561997 -0.77792732 -0.48320957 -0.015723007 -215.09018 0 1734500 -215.09018 -215.09018 0.054929128 -0.35476609 0.63319973 -0.11364626 -215.09018 0 1734600 -215.09018 -215.09018 -0.012796953 -0.096128109 0.04137308 0.016364169 -215.09018 0 1734700 -215.09018 -215.09018 0.0075619924 -0.031577424 -0.028131673 0.082395074 -215.09018 0 1734800 -215.09018 -215.09018 -0.0054652416 -0.0039034835 -0.0053965055 -0.0070957357 -215.09018 0 1734900 -215.09018 -215.09018 1.0228636e-05 -5.0339455e-05 -7.9575349e-06 8.8982898e-05 -215.09018 0 1735000 -215.09018 -215.09018 5.6292291e-07 8.6304398e-07 7.0983454e-07 1.1589022e-07 -215.09018 0 1735100 -215.09018 -215.09018 -4.5245359e-09 -9.2158327e-09 -5.1894951e-09 8.3171997e-10 -215.09018 0 1735166 -215.09018 -215.09018 3.395103e-09 4.2929559e-09 7.5664488e-10 5.1357083e-09 -215.09018 0 Loop time of 34.3233 on 1 procs for 794 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 = -215.090086251 -215.090184787 -215.090184787 Force two-norm initial, final = 0.158878 2.17201e-11 Force max component initial, final = 0.107355 1.59857e-11 Final line search alpha, max atom move = 1 1.59857e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.938 | 31.938 | 31.938 | 0.0 | 93.05 Neigh | 0.3556 | 0.3556 | 0.3556 | 0.0 | 1.04 Comm | 0.59596 | 0.59596 | 0.59596 | 0.0 | 1.74 Output | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.00 Modify | 0.038861 | 0.038861 | 0.038861 | 0.0 | 0.11 Other | | 1.395 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 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 : 1735166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735166 -215.08471 -215.08471 2.697521 -13.095751 7.4271206 13.761193 -215.08471 0 1735200 -215.08472 -215.08472 -0.32071071 -0.23826482 -1.3936563 0.66978897 -215.08472 0 1735300 -215.08473 -215.08473 0.066019311 -0.052366966 0.11127336 0.13915154 -215.08473 0 1735400 -215.08473 -215.08473 0.068451089 -0.13937046 0.11285578 0.23186795 -215.08473 0 1735500 -215.08473 -215.08473 -0.0077192696 -0.0062228343 -0.0050049393 -0.011930035 -215.08473 0 1735600 -215.08473 -215.08473 -4.8081937e-05 -5.4760349e-05 -5.6332605e-05 -3.3152856e-05 -215.08473 0 1735700 -215.08473 -215.08473 -7.2391468e-08 -1.2062268e-07 -1.1004127e-07 1.3489545e-08 -215.08473 0 1735703 -215.08473 -215.08473 4.3651691e-09 2.2444846e-08 -1.2633875e-08 3.2845363e-09 -215.08473 0 Loop time of 21.8876 on 1 procs for 537 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 = -215.08470722 -215.084725626 -215.084725626 Force two-norm initial, final = 0.0641951 8.92874e-11 Force max component initial, final = 0.0428376 6.98739e-11 Final line search alpha, max atom move = 1 6.98739e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.543 | 20.543 | 20.543 | 0.0 | 93.85 Neigh | 0.19506 | 0.19506 | 0.19506 | 0.0 | 0.89 Comm | 0.29829 | 0.29829 | 0.29829 | 0.0 | 1.36 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.0014906 | 0.0014906 | 0.0014906 | 0.0 | 0.01 Other | | 0.8498 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 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 : 1735703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735703 -215.08806 -215.08806 -1.4302996 7.8440808 -4.608398 -7.5265817 -215.08806 0 1735800 -215.08807 -215.08807 0.22156594 0.3644203 -0.28528296 0.58556047 -215.08807 0 1735900 -215.08807 -215.08807 -0.0022986719 -0.00501277 -0.0015491899 -0.00033405593 -215.08807 0 1736000 -215.08807 -215.08807 0.0024406104 0.002448833 -0.0017924677 0.0066654658 -215.08807 0 1736100 -215.08807 -215.08807 -3.9809141e-06 7.330566e-05 1.9451813e-05 -0.00010470022 -215.08807 0 1736200 -215.08807 -215.08807 3.473923e-10 -2.5983315e-08 2.2668856e-08 4.3566364e-09 -215.08807 0 1736215 -215.08807 -215.08807 -2.9996746e-07 -7.7776471e-07 1.5523898e-07 -2.7737664e-07 -215.08807 0 Loop time of 20.8445 on 1 procs for 512 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.088061607 -215.088069748 -215.088069748 Force two-norm initial, final = 0.0373188 2.62443e-09 Force max component initial, final = 0.0244185 2.42108e-09 Final line search alpha, max atom move = 1 2.42108e-09 Iterations, force evaluations = 512 1023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.481 | 19.481 | 19.481 | 0.0 | 93.46 Neigh | 0.15478 | 0.15478 | 0.15478 | 0.0 | 0.74 Comm | 0.31449 | 0.31449 | 0.31449 | 0.0 | 1.51 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0014093 | 0.0014093 | 0.0014093 | 0.0 | 0.01 Other | | 0.8928 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74170 ave 74170 max 74170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74170 Ave neighs/atom = 639.397 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 : 1736215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736215 -215.09991 -215.09991 -5.7196955 28.146834 -16.165992 -29.139929 -215.09991 0 1736300 -215.09998 -215.09998 -0.38811941 -0.33467427 -0.093382959 -0.736301 -215.09998 0 1736400 -215.09999 -215.09999 -0.15789322 -0.22554666 0.072358122 -0.32049113 -215.09999 0 1736500 -215.09999 -215.09999 -0.17115971 0.27512202 -0.44687245 -0.3417287 -215.09999 0 1736600 -215.09999 -215.09999 0.010932194 -0.092825225 0.11684019 0.0087816193 -215.09999 0 1736700 -215.09999 -215.09999 -0.0037886132 -0.0043966281 -0.0038584861 -0.0031107254 -215.09999 0 1736800 -215.09999 -215.09999 -1.5194372e-05 -5.7871682e-05 -9.1917039e-05 0.0001042056 -215.09999 0 1736900 -215.09999 -215.09999 1.8650331e-06 6.3612402e-06 -1.1762563e-06 4.1011539e-07 -215.09999 0 1737000 -215.09999 -215.09999 2.0699189e-11 3.2031082e-09 -6.3732746e-11 -3.0772779e-09 -215.09999 0 1737100 -215.09999 -215.09999 1.7771656e-09 4.756199e-09 -1.3356699e-09 1.9109675e-09 -215.09999 0 1737156 -215.09999 -215.09999 4.0255544e-10 -1.5574681e-09 1.1705423e-10 2.6480802e-09 -215.09999 0 Loop time of 38.2456 on 1 procs for 941 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.099912362 -215.099986455 -215.099986455 Force two-norm initial, final = 0.13709 9.69536e-12 Force max component initial, final = 0.0907113 8.2437e-12 Final line search alpha, max atom move = 1 8.2437e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.626 | 35.626 | 35.626 | 0.0 | 93.15 Neigh | 0.20807 | 0.20807 | 0.20807 | 0.0 | 0.54 Comm | 0.63571 | 0.63571 | 0.63571 | 0.0 | 1.66 Output | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.00 Modify | 0.022996 | 0.022996 | 0.022996 | 0.0 | 0.06 Other | | 1.752 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 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 : 1737156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737156 -215.11936 -215.11936 -8.4189484 47.605376 -27.719116 -45.143105 -215.11936 0 1737200 -215.11954 -215.11954 -1.2302112 -2.2596478 -0.84014256 -0.59084333 -215.11954 0 1737300 -215.11955 -215.11955 0.60148019 0.7049199 0.29098544 0.80853523 -215.11955 0 1737400 -215.11955 -215.11955 -0.044494043 0.16484407 -0.15824336 -0.14008284 -215.11955 0 1737500 -215.11955 -215.11955 0.07862733 0.17632875 0.093148439 -0.033595195 -215.11955 0 1737600 -215.11955 -215.11955 0.00057556525 0.00061822183 0.00052017122 0.00058830269 -215.11955 0 1737700 -215.11955 -215.11955 4.7759797e-06 9.2715343e-06 -6.0419523e-06 1.1098357e-05 -215.11955 0 1737800 -215.11955 -215.11955 3.9604085e-07 3.8391992e-07 3.37669e-07 4.6653361e-07 -215.11955 0 1737900 -215.11955 -215.11955 -8.6480777e-09 -9.4681275e-09 -5.4657237e-09 -1.1010382e-08 -215.11955 0 1738000 -215.11955 -215.11955 1.7106962e-09 6.4960459e-09 8.1992127e-09 -9.5631698e-09 -215.11955 0 1738071 -215.11955 -215.11955 -4.3258045e-11 2.2822233e-10 -3.5110153e-10 -6.8949356e-12 -215.11955 0 Loop time of 37.2376 on 1 procs for 915 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.119359146 -215.119551064 -215.119551064 Force two-norm initial, final = 0.223777 2.61555e-12 Force max component initial, final = 0.148188 1.09299e-12 Final line search alpha, max atom move = 1 1.09299e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.936 | 34.936 | 34.936 | 0.0 | 93.82 Neigh | 0.39021 | 0.39021 | 0.39021 | 0.0 | 1.05 Comm | 0.4301 | 0.4301 | 0.4301 | 0.0 | 1.16 Output | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.00 Modify | 0.022866 | 0.022866 | 0.022866 | 0.0 | 0.06 Other | | 1.458 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74318 ave 74318 max 74318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74318 Ave neighs/atom = 640.672 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 : 1738071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738071 -215.14485 -215.14485 -11.298282 64.118235 -38.456911 -59.556169 -215.14485 0 1738100 -215.14515 -215.14515 1.7051496 -0.04418743 5.3421011 -0.18246497 -215.14515 0 1738200 -215.14518 -215.14518 -0.87160518 0.077035287 -1.128883 -1.5629679 -215.14518 0 1738300 -215.14518 -215.14518 0.41418625 -0.057948561 0.73616557 0.56434176 -215.14518 0 1738400 -215.14518 -215.14518 0.15465376 0.45358807 -0.55102707 0.56140028 -215.14518 0 1738500 -215.14518 -215.14518 0.0033990024 0.02123171 0.0012927264 -0.012327429 -215.14518 0 1738600 -215.14518 -215.14518 0.00076531317 0.00066747395 0.0002266912 0.0014017744 -215.14518 0 1738700 -215.14518 -215.14518 6.781672e-06 1.4984678e-05 1.2206829e-05 -6.8464917e-06 -215.14518 0 1738800 -215.14518 -215.14518 8.5639273e-08 1.324566e-07 1.4205194e-07 -1.7590722e-08 -215.14518 0 1738900 -215.14518 -215.14518 1.4105698e-11 -6.0727526e-09 -1.7777935e-09 7.8928631e-09 -215.14518 0 1738971 -215.14518 -215.14518 9.6535579e-10 -9.0122666e-10 2.9736059e-09 8.2368811e-10 -215.14518 0 Loop time of 36.8402 on 1 procs for 900 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.144846193 -215.145179453 -215.145179453 Force two-norm initial, final = 0.300156 1.0462e-11 Force max component initial, final = 0.199579 9.25664e-12 Final line search alpha, max atom move = 1 9.25664e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.795 | 33.795 | 33.795 | 0.0 | 91.73 Neigh | 0.63886 | 0.63886 | 0.63886 | 0.0 | 1.73 Comm | 0.57355 | 0.57355 | 0.57355 | 0.0 | 1.56 Output | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.00 Modify | 0.022863 | 0.022863 | 0.022863 | 0.0 | 0.06 Other | | 1.809 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74106 ave 74106 max 74106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74106 Ave neighs/atom = 638.845 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 : 1738971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738971 -215.17412 -215.17412 -12.502131 77.866221 -48.185217 -67.187398 -215.17412 0 1739000 -215.17453 -215.17453 -9.4062556 -7.7407384 -20.386408 -0.09162015 -215.17453 0 1739100 -215.17456 -215.17456 0.43972186 0.70835208 0.75076129 -0.13994779 -215.17456 0 1739200 -215.17456 -215.17456 0.42098577 0.52394798 0.32236695 0.41664238 -215.17456 0 1739300 -215.17456 -215.17456 0.21032541 0.15815586 -0.16501696 0.63783733 -215.17456 0 1739400 -215.17456 -215.17456 0.021962476 0.071966633 -0.20752563 0.20144643 -215.17456 0 1739500 -215.17456 -215.17456 -0.00085274802 -0.00093785923 -0.0010071111 -0.0006132737 -215.17456 0 1739600 -215.17456 -215.17456 -0.00011202185 -0.00019883669 -1.1897883e-05 -0.00012533099 -215.17456 0 1739700 -215.17456 -215.17456 -2.8920217e-08 -3.0001324e-09 -6.1029851e-08 -2.2730668e-08 -215.17456 0 1739800 -215.17456 -215.17456 -5.9288102e-09 -5.9519132e-08 3.8129347e-08 3.6033551e-09 -215.17456 0 1739875 -215.17456 -215.17456 8.4337218e-10 -3.1834659e-09 -2.9057288e-09 8.6193112e-09 -215.17456 0 Loop time of 36.9123 on 1 procs for 904 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.17411756 -215.174562692 -215.174562692 Force two-norm initial, final = 0.356372 3.14114e-11 Force max component initial, final = 0.242353 2.683e-11 Final line search alpha, max atom move = 1 2.683e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.224 | 34.224 | 34.224 | 0.0 | 92.72 Neigh | 0.47741 | 0.47741 | 0.47741 | 0.0 | 1.29 Comm | 0.62175 | 0.62175 | 0.62175 | 0.0 | 1.68 Output | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.00 Modify | 0.022996 | 0.022996 | 0.022996 | 0.0 | 0.06 Other | | 1.566 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 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 : 1739875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739875 -215.20419 -215.20419 -12.640386 87.070039 -56.610309 -68.380888 -215.20419 0 1739900 -215.20463 -215.20463 -2.1008489 2.7265909 -3.0730259 -5.9561116 -215.20463 0 1740000 -215.20467 -215.20467 0.012788437 0.039130572 -0.07624009 0.07547483 -215.20467 0 1740100 -215.20467 -215.20467 -0.028898619 -0.072924632 -0.048099798 0.034328574 -215.20467 0 1740200 -215.20467 -215.20467 -0.0037785507 0.0038729652 -0.019802653 0.0045940355 -215.20467 0 1740300 -215.20467 -215.20467 -0.011190448 -0.025141507 -0.01046947 0.0020396324 -215.20467 0 1740400 -215.20467 -215.20467 -4.9320408e-07 -1.713109e-06 -1.9233533e-06 2.1568501e-06 -215.20467 0 1740500 -215.20467 -215.20467 -5.0326234e-08 -5.3994947e-08 -5.7385563e-08 -3.9598194e-08 -215.20467 0 1740592 -215.20467 -215.20467 -2.4845266e-10 7.8133849e-10 -2.4234457e-09 8.9674922e-10 -215.20467 0 Loop time of 29.4972 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.204187471 -215.204672572 -215.204672572 Force two-norm initial, final = 0.389745 2.04657e-11 Force max component initial, final = 0.270978 7.54348e-12 Final line search alpha, max atom move = 1 7.54348e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.43 | 27.43 | 27.43 | 0.0 | 92.99 Neigh | 0.5783 | 0.5783 | 0.5783 | 0.0 | 1.96 Comm | 0.47591 | 0.47591 | 0.47591 | 0.0 | 1.61 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.0019653 | 0.0019653 | 0.0019653 | 0.0 | 0.01 Other | | 1.011 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74314 ave 74314 max 74314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74314 Ave neighs/atom = 640.638 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740592 -215.23144 -215.23144 -11.311196 90.959818 -63.189347 -61.704059 -215.23144 0 1740600 -215.23174 -215.23174 -2.3265081 -5.3537002 -1.6428323 0.01700828 -215.23174 0 1740700 -215.23186 -215.23186 0.97036406 1.2341925 0.54486673 1.132033 -215.23186 0 1740800 -215.23187 -215.23187 -0.0014975684 -0.091043147 0.11410157 -0.027551124 -215.23187 0 1740900 -215.23187 -215.23187 -0.0055901463 -0.0085952576 -0.021115281 0.0129401 -215.23187 0 1741000 -215.23187 -215.23187 -0.00031947752 -0.0016732561 -0.0017597639 0.0024745875 -215.23187 0 1741001 -215.23187 -215.23187 0.0019845892 0.0033277239 0.00022147572 0.0024045679 -215.23187 0 Loop time of 17.4688 on 1 procs for 409 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.231444992 -215.231871079 -215.231871079 Force two-norm initial, final = 0.396759 1.29698e-05 Force max component initial, final = 0.28306 1.03508e-05 Final line search alpha, max atom move = 1 1.03508e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.786 | 15.786 | 15.786 | 0.0 | 90.37 Neigh | 0.81205 | 0.81205 | 0.81205 | 0.0 | 4.65 Comm | 0.16918 | 0.16918 | 0.16918 | 0.0 | 0.97 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.00 Modify | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.01 Other | | 0.7002 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74598 ave 74598 max 74598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74598 Ave neighs/atom = 643.086 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 : 1741001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741001 -215.25182 -215.25182 -8.6163821 88.177652 -67.933261 -46.093537 -215.25182 0 1741100 -215.25209 -215.25209 0.59798292 -0.495989 1.2812019 1.0087358 -215.25209 0 1741200 -215.25209 -215.25209 -0.2367511 -0.65856646 0.62040981 -0.67209664 -215.25209 0 1741300 -215.2521 -215.2521 0.48337062 0.91389298 0.6168938 -0.080674925 -215.2521 0 1741400 -215.2521 -215.2521 -0.034268976 0.14990639 -0.098389728 -0.1543236 -215.2521 0 1741500 -215.2521 -215.2521 -0.067018181 -0.10501766 -0.067895541 -0.028141338 -215.2521 0 1741600 -215.2521 -215.2521 -0.021780799 0.036864551 0.003862059 -0.10606901 -215.2521 0 1741700 -215.2521 -215.2521 -0.0039129695 -0.00014879653 0.0091641671 -0.020754279 -215.2521 0 1741800 -215.2521 -215.2521 -4.3767293e-05 -3.4295622e-05 -4.3228145e-05 -5.3778112e-05 -215.2521 0 1741900 -215.2521 -215.2521 -2.067659e-07 -2.1279122e-07 -2.0457226e-07 -2.0293421e-07 -215.2521 0 1742000 -215.2521 -215.2521 7.0653963e-09 -6.5984721e-10 6.503235e-09 1.5352801e-08 -215.2521 0 1742036 -215.2521 -215.2521 -1.1059619e-09 -2.2602957e-09 6.9641406e-10 -1.7540042e-09 -215.2521 0 Loop time of 42.1968 on 1 procs for 1035 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.251815959 -215.252098367 -215.252098367 Force two-norm initial, final = 0.376213 2.06398e-11 Force max component initial, final = 0.274383 7.03022e-12 Final line search alpha, max atom move = 1 7.03022e-12 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.269 | 39.269 | 39.269 | 0.0 | 93.06 Neigh | 0.43547 | 0.43547 | 0.43547 | 0.0 | 1.03 Comm | 0.71274 | 0.71274 | 0.71274 | 0.0 | 1.69 Output | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.00 Modify | 0.023243 | 0.023243 | 0.023243 | 0.0 | 0.06 Other | | 1.756 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 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 : 1742036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742036 -215.2612 -215.2612 -3.8699587 79.90061 -70.120109 -21.390378 -215.2612 0 1742100 -215.26132 -215.26132 -0.089367029 -0.11781293 -0.094494478 -0.055793676 -215.26132 0 1742200 -215.26132 -215.26132 -0.23003926 -0.4347577 -0.31374864 0.058388558 -215.26132 0 1742298 -215.26132 -215.26132 0.00021695798 0.00033871696 -1.1636534e-06 0.00031332063 -215.26132 0 Loop time of 10.8368 on 1 procs for 262 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.261196388 -215.261324357 -215.261324357 Force two-norm initial, final = 0.337759 1.12325e-05 Force max component initial, final = 0.248614 2.20862e-06 Final line search alpha, max atom move = 1 2.20862e-06 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9153 | 9.9153 | 9.9153 | 0.0 | 91.50 Neigh | 0.20326 | 0.20326 | 0.20326 | 0.0 | 1.88 Comm | 0.19054 | 0.19054 | 0.19054 | 0.0 | 1.76 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.01 Other | | 0.5269 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 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 : 1742298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742298 -215.25604 -215.25604 2.2527002 64.584303 -69.380633 11.55443 -215.25604 0 1742300 -215.2561 -215.2561 1.7769655 2.7208783 0.92261724 1.687401 -215.2561 0 1742400 -215.25612 -215.25612 0.25044148 0.11160506 0.38594618 0.2537732 -215.25612 0 1742500 -215.25612 -215.25612 0.24218979 0.03671738 0.12555291 0.56429907 -215.25612 0 1742600 -215.25612 -215.25612 -0.026691517 -0.077289562 0.28773201 -0.290517 -215.25612 0 1742700 -215.25612 -215.25612 -0.0038850232 -0.0045968411 0.003956151 -0.011014379 -215.25612 0 1742800 -215.25612 -215.25612 -0.00020885987 -0.00067762984 0.0014871376 -0.0014360874 -215.25612 0 1742900 -215.25612 -215.25612 -2.0123871e-05 -5.4394577e-05 3.8983253e-05 -4.4960288e-05 -215.25612 0 1743000 -215.25612 -215.25612 -1.3813909e-05 4.7984064e-06 -7.5494478e-06 -3.8690684e-05 -215.25612 0 1743100 -215.25612 -215.25612 3.0679543e-08 2.0195717e-08 5.1277441e-08 2.0565472e-08 -215.25612 0 1743126 -215.25612 -215.25612 -1.3233466e-08 -1.0966973e-08 -7.7768523e-09 -2.0956574e-08 -215.25612 0 Loop time of 33.6979 on 1 procs for 828 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.25603845 -215.256122022 -215.256122022 Force two-norm initial, final = 0.297303 9.99077e-11 Force max component initial, final = 0.215875 6.52044e-11 Final line search alpha, max atom move = 1 6.52044e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.467 | 31.467 | 31.467 | 0.0 | 93.38 Neigh | 0.13828 | 0.13828 | 0.13828 | 0.0 | 0.41 Comm | 0.63114 | 0.63114 | 0.63114 | 0.0 | 1.87 Output | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.00 Modify | 0.0022495 | 0.0022495 | 0.0022495 | 0.0 | 0.01 Other | | 1.458 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 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 : 1743126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743126 -215.23404 -215.23404 9.150662 43.939437 -66.293051 49.8056 -215.23404 0 1743200 -215.2343 -215.2343 0.97105268 -0.17629419 0.93287548 2.1565768 -215.2343 0 1743300 -215.23431 -215.23431 1.0270606 1.6587257 0.033235935 1.3892202 -215.23431 0 1743400 -215.23431 -215.23431 0.13878225 -0.31035882 0.30020478 0.42650078 -215.23431 0 1743500 -215.23432 -215.23432 0.0084972614 0.089292931 -0.011070108 -0.052731038 -215.23432 0 1743600 -215.23432 -215.23432 -0.030681555 -0.099543552 -0.02107314 0.028572027 -215.23432 0 1743700 -215.23432 -215.23432 -0.00012148712 -0.00013467863 0.00020410508 -0.00043388782 -215.23432 0 1743712 -215.23432 -215.23432 -6.4384624e-05 1.3421748e-05 -0.00040926056 0.00020268494 -215.23432 0 Loop time of 24.3978 on 1 procs for 586 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.234042104 -215.234315922 -215.234315922 Force two-norm initial, final = 0.294085 1.91056e-06 Force max component initial, final = 0.206271 1.27384e-06 Final line search alpha, max atom move = 1 1.27384e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.58 | 22.58 | 22.58 | 0.0 | 92.55 Neigh | 0.53756 | 0.53756 | 0.53756 | 0.0 | 2.20 Comm | 0.57284 | 0.57284 | 0.57284 | 0.0 | 2.35 Output | 0.016677 | 0.016677 | 0.016677 | 0.0 | 0.07 Modify | 0.0015512 | 0.0015512 | 0.0015512 | 0.0 | 0.01 Other | | 0.6889 | | | 2.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74938 ave 74938 max 74938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74938 Ave neighs/atom = 646.017 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 : 1743712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743712 -215.19475 -215.19475 16.678374 19.903236 -60.522075 90.65396 -215.19475 0 1743800 -215.19548 -215.19548 -1.3063595 -0.52878639 1.8185358 -5.2088278 -215.19548 0 1743900 -215.1955 -215.1955 0.10207498 -0.24235103 0.31183948 0.23673649 -215.1955 0 1744000 -215.1955 -215.1955 -0.42254638 0.10640357 -0.990105 -0.38393773 -215.1955 0 1744100 -215.1955 -215.1955 -0.0053646086 0.013936456 -0.011605064 -0.018425218 -215.1955 0 1744200 -215.1955 -215.1955 -0.0092947362 -0.066440989 0.026944812 0.011611969 -215.1955 0 1744300 -215.1955 -215.1955 -0.0050307103 -0.0078883165 -0.0015002349 -0.0057035796 -215.1955 0 1744400 -215.1955 -215.1955 -0.00011537299 0.00087946479 -0.0011975765 -2.8007239e-05 -215.1955 0 1744500 -215.1955 -215.1955 -1.3111285e-07 -1.2413013e-05 3.1122556e-05 -1.9102881e-05 -215.1955 0 1744600 -215.1955 -215.1955 3.5739338e-07 -5.8384621e-07 2.0255505e-06 -3.6952417e-07 -215.1955 0 1744700 -215.1955 -215.1955 3.1072354e-07 3.8376834e-07 4.4864863e-07 9.9753652e-08 -215.1955 0 1744800 -215.1955 -215.1955 -2.4694825e-08 -2.5099543e-08 -3.1467622e-08 -1.7517309e-08 -215.1955 0 1744813 -215.1955 -215.1955 4.3676684e-08 7.8680873e-08 6.8066249e-09 4.5542553e-08 -215.1955 0 Loop time of 45.1228 on 1 procs for 1101 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.19475077 -215.195499144 -215.195499144 Force two-norm initial, final = 0.350349 2.88421e-10 Force max component initial, final = 0.282086 2.44838e-10 Final line search alpha, max atom move = 1 2.44838e-10 Iterations, force evaluations = 1101 2201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.366 | 42.366 | 42.366 | 0.0 | 93.89 Neigh | 0.5122 | 0.5122 | 0.5122 | 0.0 | 1.14 Comm | 0.78693 | 0.78693 | 0.78693 | 0.0 | 1.74 Output | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.00 Modify | 0.0028813 | 0.0028813 | 0.0028813 | 0.0 | 0.01 Other | | 1.454 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 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 : 1744813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744813 -215.13967 -215.13967 23.989319 -4.6509644 -52.948228 129.56715 -215.13967 0 1744900 -215.1411 -215.1411 -2.1244516 3.6438175 -5.8968508 -4.1203216 -215.1411 0 1745000 -215.14111 -215.14111 0.20816702 0.31549918 0.026791209 0.28221068 -215.14111 0 1745100 -215.14111 -215.14111 -0.017307524 -0.2596945 0.0014174706 0.20635446 -215.14111 0 1745200 -215.14111 -215.14111 0.075594033 0.11443398 0.073394738 0.038953376 -215.14111 0 1745300 -215.14111 -215.14111 0.029739372 0.021652775 0.041401391 0.02616395 -215.14111 0 1745400 -215.14111 -215.14111 0.0040457368 -0.02366644 0.0037673144 0.032036336 -215.14111 0 1745500 -215.14111 -215.14111 0.0042153452 -0.019555899 0.0071002222 0.025101712 -215.14111 0 1745600 -215.14111 -215.14111 0.00019882016 0.0011153292 0.00047962401 -0.00099849276 -215.14111 0 1745700 -215.14111 -215.14111 1.7923187e-07 6.5102013e-07 -3.8249491e-08 -7.5075015e-08 -215.14111 0 1745800 -215.14111 -215.14111 5.8142653e-10 4.3871893e-09 -1.4975702e-09 -1.1453395e-09 -215.14111 0 1745900 -215.14111 -215.14111 -4.4889717e-09 -1.0053596e-09 -6.2965482e-09 -6.1650073e-09 -215.14111 0 1746000 -215.14111 -215.14111 1.0799612e-11 7.9494824e-10 -3.147655e-10 -4.4778391e-10 -215.14111 0 1746005 -215.14111 -215.14111 -4.1503194e-10 -1.0935716e-10 -1.7660493e-10 -9.5913374e-10 -215.14111 0 Loop time of 48.8718 on 1 procs for 1192 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.139674246 -215.141114183 -215.141114183 Force two-norm initial, final = 0.444589 3.60724e-12 Force max component initial, final = 0.403213 2.9842e-12 Final line search alpha, max atom move = 1 2.9842e-12 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.51 | 45.51 | 45.51 | 0.0 | 93.12 Neigh | 0.59428 | 0.59428 | 0.59428 | 0.0 | 1.22 Comm | 0.89987 | 0.89987 | 0.89987 | 0.0 | 1.84 Output | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.00 Modify | 0.0032175 | 0.0032175 | 0.0032175 | 0.0 | 0.01 Other | | 1.864 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1746005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746005 -215.072 -215.072 30.028097 -28.083371 -44.855326 163.02299 -215.072 0 1746100 -215.07414 -215.07414 -1.0908251 0.92605113 -2.9558019 -1.2427246 -215.07414 0 1746200 -215.07418 -215.07418 0.5990572 1.8111637 -1.2378375 1.2238454 -215.07418 0 1746300 -215.07418 -215.07418 -0.020975467 -0.030301028 -0.076711031 0.04408566 -215.07418 0 1746400 -215.07418 -215.07418 -0.00018169005 -0.00094017318 -0.0022409753 0.0026360783 -215.07418 0 1746500 -215.07418 -215.07418 -0.00027596638 -0.00038349035 -0.00030745363 -0.00013695515 -215.07418 0 1746600 -215.07418 -215.07418 -7.8577941e-06 -8.4151696e-06 -9.1712442e-06 -5.9869684e-06 -215.07418 0 1746700 -215.07418 -215.07418 -7.1108128e-07 -7.0384093e-07 -8.1450295e-07 -6.1489997e-07 -215.07418 0 1746800 -215.07418 -215.07418 -1.1954358e-08 -7.9824742e-09 -1.3555574e-08 -1.4325026e-08 -215.07418 0 1746900 -215.07418 -215.07418 6.6457024e-09 2.4747872e-08 2.0075443e-09 -6.818309e-09 -215.07418 0 1747000 -215.07418 -215.07418 -1.0444146e-09 1.4737041e-11 -1.414715e-09 -1.7332657e-09 -215.07418 0 Loop time of 41.7875 on 1 procs for 995 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.072000665 -215.074180715 -215.074180715 Force two-norm initial, final = 0.54453 7.10925e-12 Force max component initial, final = 0.507404 5.39342e-12 Final line search alpha, max atom move = 1 5.39342e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.633 | 37.633 | 37.633 | 0.0 | 90.06 Neigh | 1.4809 | 1.4809 | 1.4809 | 0.0 | 3.54 Comm | 0.77053 | 0.77053 | 0.77053 | 0.0 | 1.84 Output | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.00 Modify | 0.0026641 | 0.0026641 | 0.0026641 | 0.0 | 0.01 Other | | 1.9 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747000 -214.99588 -214.99588 34.088123 -48.000254 -37.017205 187.28183 -214.99588 0 1747100 -214.99861 -214.99861 13.316784 11.052908 7.0299365 21.867508 -214.99861 0 1747200 -214.99866 -214.99866 0.32228168 -0.40570063 0.56969948 0.80284619 -214.99866 0 1747300 -214.99866 -214.99866 -0.053721156 -0.46201431 -0.14987608 0.45072691 -214.99866 0 1747400 -214.99866 -214.99866 0.0017350724 -0.0043530464 -0.01069615 0.020254413 -214.99866 0 1747500 -214.99866 -214.99866 -0.00051020361 -0.0059783791 -0.002004613 0.0064523813 -214.99866 0 1747600 -214.99866 -214.99866 -0.0093675463 -0.0053898966 -0.018592782 -0.0041199604 -214.99866 0 1747700 -214.99866 -214.99866 -0.00018577911 0.00092346283 6.2635823e-05 -0.001543436 -214.99866 0 1747800 -214.99866 -214.99866 -9.7025945e-07 -9.7962953e-07 -1.0480367e-06 -8.8311207e-07 -214.99866 0 1747838 -214.99866 -214.99866 -9.8745159e-08 -1.0958078e-07 -1.0402128e-07 -8.2633418e-08 -214.99866 0 Loop time of 35.0624 on 1 procs for 838 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.99588382 -214.998664514 -214.998664514 Force two-norm initial, final = 0.625271 1.75819e-09 Force max component initial, final = 0.583022 4.09843e-10 Final line search alpha, max atom move = 1 4.09843e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.861 | 31.861 | 31.861 | 0.0 | 90.87 Neigh | 1.1062 | 1.1062 | 1.1062 | 0.0 | 3.16 Comm | 0.49639 | 0.49639 | 0.49639 | 0.0 | 1.42 Output | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.00 Modify | 0.002202 | 0.002202 | 0.002202 | 0.0 | 0.01 Other | | 1.597 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747838 -214.91577 -214.91577 36.142757 -62.820717 -29.497469 200.74646 -214.91577 0 1747900 -214.91878 -214.91878 -0.83886502 0.67560688 -1.2638988 -1.9283031 -214.91878 0 1748000 -214.91886 -214.91886 0.3985043 0.39574224 -0.59515185 1.3949225 -214.91886 0 1748100 -214.91887 -214.91887 0.4114441 0.61252452 0.063929309 0.55787849 -214.91887 0 1748200 -214.91887 -214.91887 0.0066624424 0.017033204 0.027697167 -0.024743043 -214.91887 0 1748300 -214.91887 -214.91887 0.0048946052 0.045917824 -0.0023890658 -0.028844943 -214.91887 0 1748400 -214.91887 -214.91887 0.001347455 -0.0091494558 0.0058583294 0.0073334913 -214.91887 0 1748500 -214.91887 -214.91887 0.0081689039 0.001064517 0.017444127 0.0059980678 -214.91887 0 1748558 -214.91887 -214.91887 0.00069511318 0.0005397197 0.00082537804 0.0007202418 -214.91887 0 Loop time of 31.0521 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.915767673 -214.918868349 -214.918868349 Force two-norm initial, final = 0.67448 4.65939e-06 Force max component initial, final = 0.625082 2.57069e-06 Final line search alpha, max atom move = 1 2.57069e-06 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.617 | 27.617 | 27.617 | 0.0 | 88.94 Neigh | 1.8164 | 1.8164 | 1.8164 | 0.0 | 5.85 Comm | 0.60153 | 0.60153 | 0.60153 | 0.0 | 1.94 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.00 Modify | 0.0019531 | 0.0019531 | 0.0019531 | 0.0 | 0.01 Other | | 1.015 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75046 ave 75046 max 75046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75046 Ave neighs/atom = 646.948 Neighbor list builds = 152 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748558 -214.83577 -214.83577 36.51746 -71.906302 -22.986919 204.4456 -214.83577 0 1748600 -214.83873 -214.83873 -0.62111118 -0.73944271 -1.5565632 0.4326724 -214.83873 0 1748700 -214.83887 -214.83887 -1.6668293 -1.8585687 -1.4933193 -1.6486 -214.83887 0 1748800 -214.83887 -214.83887 0.4306145 0.42655328 0.3016688 0.56362142 -214.83887 0 1748900 -214.83888 -214.83888 -0.3376071 -0.43687235 -0.28523809 -0.29071086 -214.83888 0 1749000 -214.83888 -214.83888 -0.35807196 -0.31678989 -0.62674631 -0.13067967 -214.83888 0 1749100 -214.83888 -214.83888 -0.10149052 0.04103623 -0.16628133 -0.17922646 -214.83888 0 1749200 -214.83888 -214.83888 -0.0014972263 -0.061337592 0.036962951 0.019882963 -214.83888 0 1749300 -214.83888 -214.83888 -0.063902786 -0.06621444 -0.056651651 -0.068842267 -214.83888 0 1749400 -214.83888 -214.83888 -1.3985357e-06 4.0625118e-05 6.1522657e-05 -0.00010634338 -214.83888 0 1749500 -214.83888 -214.83888 -2.138595e-07 -2.8766522e-07 -2.7583516e-07 -7.8078134e-08 -214.83888 0 1749600 -214.83888 -214.83888 9.7597346e-09 4.536729e-09 1.0553505e-08 1.418897e-08 -214.83888 0 1749700 -214.83888 -214.83888 -1.0534194e-10 -6.6915816e-10 -2.7390175e-10 6.270341e-10 -214.83888 0 1749743 -214.83888 -214.83888 1.1883417e-09 3.4495122e-09 1.2546774e-09 -1.1391645e-09 -214.83888 0 Loop time of 48.8459 on 1 procs for 1185 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.835766568 -214.838879808 -214.838879808 Force two-norm initial, final = 0.691757 1.2052e-11 Force max component initial, final = 0.636761 1.07496e-11 Final line search alpha, max atom move = 1 1.07496e-11 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.623 | 45.623 | 45.623 | 0.0 | 93.40 Neigh | 0.80892 | 0.80892 | 0.80892 | 0.0 | 1.66 Comm | 0.82247 | 0.82247 | 0.82247 | 0.0 | 1.68 Output | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.00 Modify | 0.0032241 | 0.0032241 | 0.0032241 | 0.0 | 0.01 Other | | 1.587 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75058 ave 75058 max 75058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75058 Ave neighs/atom = 647.052 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749743 -214.7594 -214.7594 35.120768 -75.334802 -17.44707 198.14418 -214.7594 0 1749800 -214.76211 -214.76211 1.4605562 3.3260494 4.8634952 -3.8078759 -214.76211 0 1749900 -214.76225 -214.76225 1.5177564 1.186382 3.4355852 -0.068697783 -214.76225 0 1750000 -214.76226 -214.76226 -0.62303062 -0.86807175 -1.0307522 0.029732093 -214.76226 0 1750100 -214.76226 -214.76226 -0.071513722 -0.088315259 -0.083247975 -0.042977932 -214.76226 0 1750200 -214.76226 -214.76226 0.0001173851 0.00054316365 -0.00012368782 -6.7320532e-05 -214.76226 0 1750300 -214.76226 -214.76226 0.0011061711 0.0017534674 0.0014612819 0.00010376415 -214.76226 0 1750400 -214.76226 -214.76226 1.9854882e-06 -7.1553456e-06 4.9919425e-05 -3.6807615e-05 -214.76226 0 1750500 -214.76226 -214.76226 7.7300026e-08 -1.4083041e-05 2.9226212e-05 -1.4911271e-05 -214.76226 0 1750600 -214.76226 -214.76226 -7.1943177e-09 4.6189567e-09 -2.310172e-08 -3.1001893e-09 -214.76226 0 1750666 -214.76226 -214.76226 -1.6922885e-09 -4.7392276e-09 -9.2540072e-10 5.8776289e-10 -214.76226 0 Loop time of 38.2243 on 1 procs for 923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.759403426 -214.762255622 -214.762255622 Force two-norm initial, final = 0.674921 2.45622e-11 Force max component initial, final = 0.617296 1.47724e-11 Final line search alpha, max atom move = 1 1.47724e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.36 | 35.36 | 35.36 | 0.0 | 92.51 Neigh | 0.87858 | 0.87858 | 0.87858 | 0.0 | 2.30 Comm | 0.5416 | 0.5416 | 0.5416 | 0.0 | 1.42 Output | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.00 Modify | 0.0024509 | 0.0024509 | 0.0024509 | 0.0 | 0.01 Other | | 1.441 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74938 ave 74938 max 74938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74938 Ave neighs/atom = 646.017 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 : 1750666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750666 -214.68953 -214.68953 32.347328 -73.709912 -12.836894 183.58879 -214.68953 0 1750700 -214.69173 -214.69173 -2.4165666 3.4279908 -2.7270174 -7.9506732 -214.69173 0 1750800 -214.69192 -214.69192 0.25855741 1.8734876 -1.0010601 -0.096755294 -214.69192 0 1750900 -214.69192 -214.69192 0.13952654 0.25074814 -0.28513356 0.45296505 -214.69192 0 1751000 -214.69192 -214.69192 -0.043861883 -0.021697837 0.017177551 -0.12706536 -214.69192 0 1751100 -214.69192 -214.69192 0.010910609 0.018080879 -0.0013634433 0.016014391 -214.69192 0 1751200 -214.69192 -214.69192 7.1810576e-05 0.00028234784 0.00016762047 -0.00023453659 -214.69192 0 1751300 -214.69192 -214.69192 2.5388398e-05 -1.6277935e-06 0.00026008057 -0.00018228758 -214.69192 0 1751361 -214.69192 -214.69192 -3.6692486e-06 -2.6909817e-06 -5.9103203e-06 -2.4064438e-06 -214.69192 0 Loop time of 28.9868 on 1 procs for 695 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.689526294 -214.691922946 -214.691922946 Force two-norm initial, final = 0.628929 2.92339e-08 Force max component initial, final = 0.572099 1.8421e-08 Final line search alpha, max atom move = 1 1.8421e-08 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.449 | 26.449 | 26.449 | 0.0 | 91.25 Neigh | 0.90898 | 0.90898 | 0.90898 | 0.0 | 3.14 Comm | 0.4745 | 0.4745 | 0.4745 | 0.0 | 1.64 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.0018368 | 0.0018368 | 0.0018368 | 0.0 | 0.01 Other | | 1.152 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 Neighbor list builds = 82 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751361 -214.62832 -214.62832 28.690456 -67.630846 -9.2099717 162.91219 -214.62832 0 1751400 -214.63006 -214.63006 -9.5740154 -4.9933715 -17.306925 -6.4217498 -214.63006 0 1751500 -214.63016 -214.63016 -0.83120508 0.277122 -1.1748642 -1.595873 -214.63016 0 1751600 -214.63016 -214.63016 0.058445096 -0.040086439 0.37041493 -0.1549932 -214.63016 0 1751700 -214.63017 -214.63017 1.1673168 1.093635 1.5249075 0.88340793 -214.63017 0 1751800 -214.63017 -214.63017 0.065235625 -0.20997137 0.21844178 0.18723646 -214.63017 0 1751900 -214.63017 -214.63017 0.0096222472 0.01689351 -0.001491933 0.013465164 -214.63017 0 1752000 -214.63017 -214.63017 0.013277111 0.062099916 0.014674448 -0.036943031 -214.63017 0 1752100 -214.63017 -214.63017 0.0030624074 -0.0056391155 0.017404938 -0.0025786006 -214.63017 0 1752200 -214.63017 -214.63017 0.00050946011 0.00057838042 1.3753606e-05 0.0009362463 -214.63017 0 1752300 -214.63017 -214.63017 3.938527e-07 5.5681149e-07 2.3620491e-08 6.0112612e-07 -214.63017 0 1752320 -214.63017 -214.63017 1.5206421e-07 1.14611e-06 -8.2601027e-07 1.3609286e-07 -214.63017 0 Loop time of 39.4285 on 1 procs for 959 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.628316565 -214.630166519 -214.630166519 Force two-norm initial, final = 0.560214 5.25451e-09 Force max component initial, final = 0.507791 3.57395e-09 Final line search alpha, max atom move = 1 3.57395e-09 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.354 | 36.354 | 36.354 | 0.0 | 92.20 Neigh | 0.83792 | 0.83792 | 0.83792 | 0.0 | 2.13 Comm | 0.5259 | 0.5259 | 0.5259 | 0.0 | 1.33 Output | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.00 Modify | 0.0026109 | 0.0026109 | 0.0026109 | 0.0 | 0.01 Other | | 1.708 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74770 ave 74770 max 74770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74770 Ave neighs/atom = 644.569 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 : 1752320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752320 -214.57743 -214.57743 24.150417 -58.163829 -6.2258566 136.84094 -214.57743 0 1752400 -214.5787 -214.5787 0.90828807 0.57875174 0.022560546 2.1235519 -214.5787 0 1752500 -214.57871 -214.57871 -0.28561582 -0.13219035 0.26805246 -0.99270957 -214.57871 0 1752600 -214.57872 -214.57872 -0.84934849 -0.93487682 -0.61265388 -1.0005148 -214.57872 0 1752700 -214.57872 -214.57872 0.16195807 -0.035252194 0.049967878 0.47115853 -214.57872 0 1752800 -214.57872 -214.57872 0.020390935 0.056969309 0.031802069 -0.027598573 -214.57872 0 1752900 -214.57872 -214.57872 0.019986595 0.0026821464 0.048032176 0.0092454633 -214.57872 0 1753000 -214.57872 -214.57872 -0.0073793362 -0.068191327 -0.093399135 0.13945245 -214.57872 0 1753100 -214.57872 -214.57872 -6.4997211e-05 0.0005232866 0.00029251619 -0.0010107944 -214.57872 0 1753200 -214.57872 -214.57872 -7.5281785e-06 -3.9149734e-05 -5.3389872e-05 6.995507e-05 -214.57872 0 1753300 -214.57872 -214.57872 -1.2920343e-06 -2.7531955e-06 4.7243257e-06 -5.847233e-06 -214.57872 0 1753400 -214.57872 -214.57872 7.1455164e-10 3.2352413e-09 2.6879056e-09 -3.779492e-09 -214.57872 0 1753481 -214.57872 -214.57872 1.7303934e-09 4.1095836e-09 1.3287956e-09 -2.4719886e-10 -214.57872 0 Loop time of 47.6079 on 1 procs for 1161 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.57743473 -214.578719657 -214.578719657 Force two-norm initial, final = 0.471922 1.52567e-11 Force max component initial, final = 0.426623 1.2817e-11 Final line search alpha, max atom move = 1 1.2817e-11 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.783 | 43.783 | 43.783 | 0.0 | 91.97 Neigh | 0.84523 | 0.84523 | 0.84523 | 0.0 | 1.78 Comm | 0.73692 | 0.73692 | 0.73692 | 0.0 | 1.55 Output | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.00 Modify | 0.039736 | 0.039736 | 0.039736 | 0.0 | 0.08 Other | | 2.202 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753481 -214.53804 -214.53804 18.477533 -46.308581 -4.3103504 106.05153 -214.53804 0 1753500 -214.53871 -214.53871 -2.0844789 -3.2435484 -1.4091822 -1.6007061 -214.53871 0 1753600 -214.53881 -214.53881 -0.20115227 -0.34756125 0.013079106 -0.26897467 -214.53881 0 1753700 -214.53881 -214.53881 -0.16268966 -0.10031156 -0.25848007 -0.12927736 -214.53881 0 1753800 -214.53881 -214.53881 -0.19477488 0.037643288 -0.44040175 -0.18156619 -214.53881 0 1753900 -214.53881 -214.53881 0.043258881 0.052170648 0.11323971 -0.035633712 -214.53881 0 1754000 -214.53881 -214.53881 -0.0036423648 0.0014590512 0.029725089 -0.042111235 -214.53881 0 1754079 -214.53881 -214.53881 0.0065753539 0.0056439736 0.0069532963 0.0071287919 -214.53881 0 Loop time of 24.5268 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.538040808 -214.538812216 -214.538812216 Force two-norm initial, final = 0.367231 4.49693e-05 Force max component initial, final = 0.330696 2.22275e-05 Final line search alpha, max atom move = 1 2.22275e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.613 | 22.613 | 22.613 | 0.0 | 92.20 Neigh | 0.45533 | 0.45533 | 0.45533 | 0.0 | 1.86 Comm | 0.44209 | 0.44209 | 0.44209 | 0.0 | 1.80 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.0016444 | 0.0016444 | 0.0016444 | 0.0 | 0.01 Other | | 1.014 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74698 ave 74698 max 74698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74698 Ave neighs/atom = 643.948 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 : 1754079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754079 -214.51092 -214.51092 12.832486 -32.148558 -2.4047323 73.050747 -214.51092 0 1754100 -214.51124 -214.51124 -1.1242654 -0.45714946 -1.571756 -1.3438906 -214.51124 0 1754200 -214.51128 -214.51128 0.084874748 -0.77231466 0.92786636 0.099072554 -214.51128 0 1754300 -214.51128 -214.51128 -0.015874246 0.05439211 -0.098448389 -0.0035664584 -214.51128 0 1754400 -214.51128 -214.51128 0.15514907 0.29614223 0.042116184 0.1271888 -214.51128 0 1754500 -214.51128 -214.51128 0.0048227879 0.010635531 -0.0053656347 0.0091984671 -214.51128 0 1754600 -214.51128 -214.51128 0.00040214496 0.00051566138 0.0010925132 -0.00040173975 -214.51128 0 1754700 -214.51128 -214.51128 -1.085307e-05 2.3631203e-05 4.5357453e-06 -6.0726158e-05 -214.51128 0 1754764 -214.51128 -214.51128 2.7520405e-06 6.7356626e-06 9.3025256e-09 1.5111562e-06 -214.51128 0 Loop time of 27.9791 on 1 procs for 685 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.510915577 -214.511284509 -214.511284509 Force two-norm initial, final = 0.253263 2.15673e-08 Force max component initial, final = 0.227825 2.10108e-08 Final line search alpha, max atom move = 1 2.10108e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.738 | 25.738 | 25.738 | 0.0 | 91.99 Neigh | 0.46657 | 0.46657 | 0.46657 | 0.0 | 1.67 Comm | 0.36946 | 0.36946 | 0.36946 | 0.0 | 1.32 Output | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.00 Modify | 0.022249 | 0.022249 | 0.022249 | 0.0 | 0.08 Other | | 1.382 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74662 ave 74662 max 74662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74662 Ave neighs/atom = 643.638 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 : 1754764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754764 -214.49656 -214.49656 7.1706526 -16.880604 -0.85938606 39.251948 -214.49656 0 1754800 -214.49666 -214.49666 -0.5400723 -0.23630736 -1.3825027 -0.0014068071 -214.49666 0 1754900 -214.49667 -214.49667 0.29674245 0.15354571 0.17581186 0.56086977 -214.49667 0 1755000 -214.49667 -214.49667 0.050267528 0.15102869 0.033357201 -0.033583305 -214.49667 0 1755100 -214.49667 -214.49667 0.20598429 0.27257413 0.29938405 0.045994689 -214.49667 0 1755200 -214.49667 -214.49667 0.016942149 -0.024034651 0.03451989 0.04034121 -214.49667 0 1755226 -214.49667 -214.49667 0.00050394648 -0.0026059029 0.002349044 0.0017686983 -214.49667 0 Loop time of 18.8162 on 1 procs for 462 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.496559273 -214.496668555 -214.496668555 Force two-norm initial, final = 0.135618 1.8793e-05 Force max component initial, final = 0.122429 8.12881e-06 Final line search alpha, max atom move = 1 8.12881e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.356 | 17.356 | 17.356 | 0.0 | 92.24 Neigh | 0.23714 | 0.23714 | 0.23714 | 0.0 | 1.26 Comm | 0.42903 | 0.42903 | 0.42903 | 0.0 | 2.28 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.042007 | 0.042007 | 0.042007 | 0.0 | 0.22 Other | | 0.7521 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74646 ave 74646 max 74646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74646 Ave neighs/atom = 643.5 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755226 -214.49522 -214.49522 0.62148702 -1.8698216 -0.11636291 3.8506456 -214.49522 0 1755300 -214.49523 -214.49523 -0.0081863942 0.31941404 -0.029400437 -0.31457278 -214.49523 0 1755400 -214.49523 -214.49523 0.055146931 0.009161822 0.016155512 0.14012346 -214.49523 0 1755500 -214.49523 -214.49523 0.0086259846 0.0091364426 0.021379564 -0.0046380528 -214.49523 0 1755600 -214.49523 -214.49523 0.011767415 0.038257216 -0.056270798 0.053315827 -214.49523 0 1755700 -214.49523 -214.49523 0.0010738138 -0.0021937356 0.0037248955 0.0016902814 -214.49523 0 1755800 -214.49523 -214.49523 0.00020819957 -0.00011172002 0.00073359921 2.719516e-06 -214.49523 0 1755900 -214.49523 -214.49523 1.1624123e-05 2.4628447e-05 3.4625734e-05 -2.4381811e-05 -214.49523 0 1755996 -214.49523 -214.49523 -1.380347e-06 -1.1045667e-06 -2.4614294e-06 -5.7504474e-07 -214.49523 0 Loop time of 31.0006 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.49522439 -214.495231826 -214.495231826 Force two-norm initial, final = 0.0148765 8.62767e-09 Force max component initial, final = 0.012011 7.67779e-09 Final line search alpha, max atom move = 1 7.67779e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.1 | 29.1 | 29.1 | 0.0 | 93.87 Neigh | 0.065082 | 0.065082 | 0.065082 | 0.0 | 0.21 Comm | 0.42783 | 0.42783 | 0.42783 | 0.0 | 1.38 Output | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.00 Modify | 0.022516 | 0.022516 | 0.022516 | 0.0 | 0.07 Other | | 1.385 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74638 ave 74638 max 74638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74638 Ave neighs/atom = 643.431 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 : 1755996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755996 -214.50692 -214.50692 -5.402256 13.651923 1.0347012 -30.893392 -214.50692 0 1756000 -214.50696 -214.50696 17.514741 28.792256 13.081295 10.670674 -214.50696 0 1756100 -214.50699 -214.50699 -0.51410634 -0.93478262 -0.67275177 0.065215362 -214.50699 0 1756200 -214.507 -214.507 -0.049996117 0.1850921 -0.42257483 0.087494376 -214.507 0 1756300 -214.507 -214.507 -0.089553309 -0.33934542 0.19951705 -0.12883156 -214.507 0 1756400 -214.507 -214.507 -0.0014258553 -0.0066749465 -0.00047375313 0.0028711337 -214.507 0 1756500 -214.507 -214.507 0.0071836897 -0.0051720022 0.020718375 0.0060046969 -214.507 0 1756600 -214.507 -214.507 0.00020603856 0.00017195249 0.00015971141 0.00028645178 -214.507 0 1756700 -214.507 -214.507 3.3425725e-07 3.9770847e-06 -6.328638e-06 3.354325e-06 -214.507 0 1756763 -214.507 -214.507 -4.2142408e-07 -1.9120958e-06 -2.010412e-06 2.6582356e-06 -214.507 0 Loop time of 31.0545 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.506924102 -214.506996033 -214.506996033 Force two-norm initial, final = 0.10731 1.26178e-08 Force max component initial, final = 0.0963641 8.29189e-09 Final line search alpha, max atom move = 1 8.29189e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.016 | 29.016 | 29.016 | 0.0 | 93.44 Neigh | 0.17043 | 0.17043 | 0.17043 | 0.0 | 0.55 Comm | 0.57981 | 0.57981 | 0.57981 | 0.0 | 1.87 Output | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.00 Modify | 0.022444 | 0.022444 | 0.022444 | 0.0 | 0.07 Other | | 1.265 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74610 ave 74610 max 74610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74610 Ave neighs/atom = 643.19 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 : 1756763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756763 -214.53147 -214.53147 -11.547746 27.984981 2.1434247 -64.771644 -214.53147 0 1756800 -214.53174 -214.53174 4.2646704 0.83294483 6.0798756 5.8811909 -214.53174 0 1756900 -214.53176 -214.53176 1.3208956 0.41053402 1.5780519 1.9741008 -214.53176 0 1757000 -214.53176 -214.53176 0.26525959 -0.2463645 1.0016472 0.040496021 -214.53176 0 1757100 -214.53177 -214.53177 0.042496091 -0.082755312 0.049503706 0.16073988 -214.53177 0 1757200 -214.53177 -214.53177 -0.0099232213 -0.00014988661 -0.012839919 -0.016779858 -214.53177 0 1757300 -214.53177 -214.53177 -0.0039060287 -0.0077146873 -0.00092983071 -0.0030735682 -214.53177 0 1757400 -214.53177 -214.53177 0.0018516011 0.0014718428 0.0018001291 0.0022828312 -214.53177 0 Loop time of 26.347 on 1 procs for 637 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.531469935 -214.531766145 -214.531766145 Force two-norm initial, final = 0.223894 1.02279e-05 Force max component initial, final = 0.20203 7.12074e-06 Final line search alpha, max atom move = 1 7.12074e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.046 | 24.046 | 24.046 | 0.0 | 91.27 Neigh | 0.7111 | 0.7111 | 0.7111 | 0.0 | 2.70 Comm | 0.32235 | 0.32235 | 0.32235 | 0.0 | 1.22 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.022062 | 0.022062 | 0.022062 | 0.0 | 0.08 Other | | 1.245 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74642 ave 74642 max 74642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74642 Ave neighs/atom = 643.466 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757400 -214.56841 -214.56841 -16.475778 41.891096 4.4819451 -95.800377 -214.56841 0 1757500 -214.56906 -214.56906 2.1545444 5.1825505 -0.75838413 2.0394668 -214.56906 0 1757600 -214.56906 -214.56906 -0.032104715 -0.094784012 -0.033986512 0.032456379 -214.56906 0 1757700 -214.56906 -214.56906 -0.018701945 -0.03662777 0.033933341 -0.053411405 -214.56906 0 1757800 -214.56906 -214.56906 -0.013120464 -0.02176569 -0.0041643901 -0.013431313 -214.56906 0 1757900 -214.56906 -214.56906 -0.0013743218 -0.00097590434 0.00078344261 -0.0039305037 -214.56906 0 1758000 -214.56906 -214.56906 0.00017371998 -0.00012319645 0.00038177735 0.00026257904 -214.56906 0 1758100 -214.56906 -214.56906 -2.1683807e-06 -1.0578438e-07 -2.3645444e-06 -4.0348132e-06 -214.56906 0 1758200 -214.56906 -214.56906 5.9329549e-09 6.154643e-09 5.2359519e-09 6.4082699e-09 -214.56906 0 1758300 -214.56906 -214.56906 -3.8102602e-09 -1.2121618e-08 8.2808517e-09 -7.5900139e-09 -214.56906 0 1758363 -214.56906 -214.56906 -1.4999529e-10 -3.9182578e-10 -1.5453082e-10 9.6370744e-11 -214.56906 0 Loop time of 39.1115 on 1 procs for 963 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.568409218 -214.569064965 -214.569064965 Force two-norm initial, final = 0.331912 2.06759e-12 Force max component initial, final = 0.298783 1.2217e-12 Final line search alpha, max atom move = 1 1.2217e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.332 | 36.332 | 36.332 | 0.0 | 92.89 Neigh | 0.39793 | 0.39793 | 0.39793 | 0.0 | 1.02 Comm | 0.77897 | 0.77897 | 0.77897 | 0.0 | 1.99 Output | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.00 Modify | 0.023078 | 0.023078 | 0.023078 | 0.0 | 0.06 Other | | 1.579 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74710 ave 74710 max 74710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74710 Ave neighs/atom = 644.052 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 : 1758363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758363 -214.61699 -214.61699 -22.176127 52.96396 6.0808147 -125.57316 -214.61699 0 1758400 -214.61803 -214.61803 -6.4573558 6.7664545 -2.5275976 -23.610924 -214.61803 0 1758500 -214.6181 -214.6181 3.0669841 2.7531592 -0.33532098 6.7831141 -214.6181 0 1758600 -214.61812 -214.61812 -0.49444671 -1.465814 -0.6601638 0.64263769 -214.61812 0 1758700 -214.61812 -214.61812 0.037401124 -0.019134879 0.99895802 -0.86761977 -214.61812 0 1758800 -214.61812 -214.61812 -0.022686267 -0.40473077 0.12151622 0.21515575 -214.61812 0 1758900 -214.61812 -214.61812 -0.0012328341 -0.0034294383 -0.00025147902 -1.7584851e-05 -214.61812 0 1759000 -214.61812 -214.61812 0.002178982 0.0036012555 0.001855336 0.0010803544 -214.61812 0 1759100 -214.61812 -214.61812 0.00099191923 0.0015457349 0.0017163601 -0.00028633728 -214.61812 0 1759200 -214.61812 -214.61812 -4.4062308e-08 2.0665874e-08 4.7849274e-09 -1.5763772e-07 -214.61812 0 1759300 -214.61812 -214.61812 -9.9171976e-10 -2.3615878e-09 -3.1132918e-09 2.4997203e-09 -214.61812 0 1759400 -214.61812 -214.61812 7.173763e-10 5.8178795e-09 -6.9569568e-10 -2.970055e-09 -214.61812 0 1759443 -214.61812 -214.61812 -1.3224992e-09 5.7539565e-10 -2.0870916e-09 -2.4558017e-09 -214.61812 0 Loop time of 45.2301 on 1 procs for 1080 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.616994648 -214.618124841 -214.618124841 Force two-norm initial, final = 0.432595 1.04633e-11 Force max component initial, final = 0.391584 7.65893e-12 Final line search alpha, max atom move = 1 7.65893e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.997 | 40.997 | 40.997 | 0.0 | 90.64 Neigh | 1.5921 | 1.5921 | 1.5921 | 0.0 | 3.52 Comm | 0.7047 | 0.7047 | 0.7047 | 0.0 | 1.56 Output | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.00 Modify | 0.0030048 | 0.0030048 | 0.0030048 | 0.0 | 0.01 Other | | 1.933 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 Neighbor list builds = 136 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759443 -214.67615 -214.67615 -26.420905 62.276209 8.5092862 -150.04821 -214.67615 0 1759500 -214.67774 -214.67774 -0.70027368 -1.3972768 -0.93223125 0.22868701 -214.67774 0 1759600 -214.6778 -214.6778 0.90770516 0.49411164 1.3641683 0.86483556 -214.6778 0 1759700 -214.6778 -214.6778 -0.035333802 -0.017971379 -0.016199441 -0.071830587 -214.6778 0 1759800 -214.6778 -214.6778 0.0052547747 0.011990078 0.011522761 -0.0077485148 -214.6778 0 1759900 -214.6778 -214.6778 0.0019466672 0.0026708463 0.0013902139 0.0017789414 -214.6778 0 1760000 -214.6778 -214.6778 -3.8273175e-06 -1.8877496e-05 -3.2606511e-05 4.0002055e-05 -214.6778 0 1760001 -214.6778 -214.6778 -9.1510287e-05 -0.00039606732 0.00029663504 -0.00017509858 -214.6778 0 Loop time of 23.3341 on 1 procs for 558 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.676145765 -214.677804859 -214.677804859 Force two-norm initial, final = 0.515965 1.66096e-06 Force max component initial, final = 0.46782 1.23434e-06 Final line search alpha, max atom move = 1 1.23434e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.891 | 20.891 | 20.891 | 0.0 | 89.53 Neigh | 0.89045 | 0.89045 | 0.89045 | 0.0 | 3.82 Comm | 0.48261 | 0.48261 | 0.48261 | 0.0 | 2.07 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0015564 | 0.0015564 | 0.0015564 | 0.0 | 0.01 Other | | 1.068 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760001 -214.74431 -214.74431 -30.138954 68.577571 11.478046 -170.47248 -214.74431 0 1760100 -214.74648 -214.74648 5.4485307 2.275225 1.9198371 12.15053 -214.74648 0 1760200 -214.74649 -214.74649 0.16834815 0.02714816 -0.20120437 0.67910065 -214.74649 0 1760300 -214.74649 -214.74649 0.083552772 0.11085061 0.057039516 0.08276819 -214.74649 0 1760400 -214.74649 -214.74649 0.0088105635 0.0045831978 0.013220544 0.0086279492 -214.74649 0 1760500 -214.74649 -214.74649 0.00030064936 -0.0006152138 -0.00030695141 0.0018241133 -214.74649 0 1760600 -214.74649 -214.74649 7.1551994e-05 8.3026153e-05 7.2031851e-05 5.9597978e-05 -214.74649 0 1760700 -214.74649 -214.74649 1.4219357e-06 -5.2897411e-06 5.827819e-06 3.7277291e-06 -214.74649 0 1760778 -214.74649 -214.74649 -4.9598409e-08 -1.7538144e-07 1.8194464e-08 8.3917531e-09 -214.74649 0 Loop time of 32.236 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.744306089 -214.746493124 -214.746493124 Force two-norm initial, final = 0.583965 6.44531e-10 Force max component initial, final = 0.531384 5.46421e-10 Final line search alpha, max atom move = 1 5.46421e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.4 | 29.4 | 29.4 | 0.0 | 91.20 Neigh | 0.9456 | 0.9456 | 0.9456 | 0.0 | 2.93 Comm | 0.54062 | 0.54062 | 0.54062 | 0.0 | 1.68 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.0021443 | 0.0021443 | 0.0021443 | 0.0 | 0.01 Other | | 1.347 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760778 -214.81938 -214.81938 -32.788957 70.673754 15.538916 -184.57954 -214.81938 0 1760800 -214.82156 -214.82156 6.4415904 19.788157 -3.2030046 2.7396185 -214.82156 0 1760900 -214.82201 -214.82201 -0.3779419 0.30856931 0.0016684857 -1.4440635 -214.82201 0 1761000 -214.82202 -214.82202 0.54202744 1.3776005 -0.16250703 0.4109888 -214.82202 0 1761100 -214.82202 -214.82202 0.3632754 0.90129 0.50260171 -0.31406551 -214.82202 0 1761200 -214.82202 -214.82202 0.048725707 -0.079050644 0.20200671 0.023221055 -214.82202 0 1761300 -214.82202 -214.82202 -0.11941492 -0.08037153 -0.20457237 -0.073300877 -214.82202 0 1761400 -214.82202 -214.82202 0.033546966 0.069694853 0.012738469 0.018207576 -214.82202 0 1761500 -214.82202 -214.82202 0.075146784 0.011846026 0.13542384 0.078170486 -214.82202 0 1761600 -214.82202 -214.82202 -0.00024454736 0.0067205685 -0.00034033302 -0.0071138776 -214.82202 0 1761700 -214.82202 -214.82202 8.2650284e-05 0.00011501478 7.5390408e-05 5.7545662e-05 -214.82202 0 1761800 -214.82202 -214.82202 2.3481592e-08 -9.1633049e-09 2.2549611e-09 7.735312e-08 -214.82202 0 1761900 -214.82202 -214.82202 -3.4860688e-08 -1.2122679e-07 -9.8710384e-08 1.1535511e-07 -214.82202 0 1761979 -214.82202 -214.82202 1.3875542e-09 2.6760482e-09 3.2305301e-09 -1.7439156e-09 -214.82202 0 Loop time of 49.3642 on 1 procs for 1201 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.819382949 -214.822019973 -214.822019973 Force two-norm initial, final = 0.628989 1.76747e-11 Force max component initial, final = 0.575218 1.00656e-11 Final line search alpha, max atom move = 1 1.00656e-11 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.497 | 45.497 | 45.497 | 0.0 | 92.17 Neigh | 0.95343 | 0.95343 | 0.95343 | 0.0 | 1.93 Comm | 0.65345 | 0.65345 | 0.65345 | 0.0 | 1.32 Output | 0.02112 | 0.02112 | 0.02112 | 0.0 | 0.04 Modify | 0.023589 | 0.023589 | 0.023589 | 0.0 | 0.05 Other | | 2.215 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75026 ave 75026 max 75026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75026 Ave neighs/atom = 646.776 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761979 -214.89867 -214.89867 -33.834408 68.916204 20.700194 -191.11962 -214.89867 0 1762000 -214.90112 -214.90112 1.1395364 -1.2960681 -6.6176426 11.33232 -214.90112 0 1762100 -214.90158 -214.90158 -1.5611313 -0.91341017 -2.9567412 -0.8132424 -214.90158 0 1762200 -214.90159 -214.90159 0.084583662 0.73683902 -0.67797169 0.19488365 -214.90159 0 1762300 -214.90159 -214.90159 -0.013312402 -0.0019150905 -0.022981043 -0.015041071 -214.90159 0 1762376 -214.90159 -214.90159 -7.4295655e-06 7.1357473e-06 -3.1802285e-05 2.3778416e-06 -214.90159 0 Loop time of 17.245 on 1 procs for 397 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.898673552 -214.901592233 -214.901592233 Force two-norm initial, final = 0.648099 7.664e-07 Force max component initial, final = 0.595446 1.72443e-07 Final line search alpha, max atom move = 1 1.72443e-07 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.073 | 15.073 | 15.073 | 0.0 | 87.40 Neigh | 1.0534 | 1.0534 | 1.0534 | 0.0 | 6.11 Comm | 0.47775 | 0.47775 | 0.47775 | 0.0 | 2.77 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.01 Other | | 0.6398 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75066 ave 75066 max 75066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75066 Ave neighs/atom = 647.121 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762376 -214.9788 -214.9788 -34.088403 61.312904 26.51942 -190.09753 -214.9788 0 1762400 -214.98121 -214.98121 -8.9509182 -34.609821 -19.715779 27.472846 -214.98121 0 1762500 -214.98175 -214.98175 -0.60480264 -0.39752266 1.1790409 -2.5959262 -214.98175 0 1762600 -214.98176 -214.98176 -0.55643436 -0.52287321 -0.48771807 -0.6587118 -214.98176 0 1762700 -214.98177 -214.98177 -0.67836251 -1.1631065 -0.97638472 0.10440368 -214.98177 0 1762800 -214.98177 -214.98177 -0.39336557 -0.18817242 -0.24147292 -0.75045136 -214.98177 0 1762900 -214.98177 -214.98177 -0.12864848 -0.16371216 -0.31235068 0.09011741 -214.98177 0 1763000 -214.98177 -214.98177 -0.072022073 0.0008034711 -0.02086863 -0.19600106 -214.98177 0 1763100 -214.98177 -214.98177 0.012470836 0.021888781 -0.00021283393 0.015736561 -214.98177 0 1763200 -214.98177 -214.98177 0.0012384484 0.0017798999 0.00039383927 0.0015416059 -214.98177 0 1763300 -214.98177 -214.98177 -1.1446211e-05 -1.9884006e-05 -3.0172131e-05 1.5717502e-05 -214.98177 0 1763400 -214.98177 -214.98177 -2.0945872e-06 -2.0349746e-06 -2.8019586e-06 -1.4468285e-06 -214.98177 0 1763500 -214.98177 -214.98177 3.164822e-08 -5.2383212e-09 6.9959127e-08 3.0223853e-08 -214.98177 0 1763600 -214.98177 -214.98177 6.906285e-09 -1.9726651e-08 1.3411991e-08 2.7033515e-08 -214.98177 0 1763650 -214.98177 -214.98177 3.1418011e-10 -9.8205893e-10 1.802602e-09 1.2199725e-10 -214.98177 0 Loop time of 53.1255 on 1 procs for 1274 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.97880305 -214.981774221 -214.981774221 Force two-norm initial, final = 0.639666 6.86776e-12 Force max component initial, final = 0.592108 5.61333e-12 Final line search alpha, max atom move = 1 5.61333e-12 Iterations, force evaluations = 1274 2548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48 | 48 | 48 | 0.0 | 90.35 Neigh | 1.6958 | 1.6958 | 1.6958 | 0.0 | 3.19 Comm | 0.969 | 0.969 | 0.969 | 0.0 | 1.82 Output | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.00 Modify | 0.019918 | 0.019918 | 0.019918 | 0.0 | 0.04 Other | | 2.44 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 146 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763650 -215.05585 -215.05585 -32.645979 48.852467 33.29571 -180.08611 -215.05585 0 1763700 -215.05833 -215.05833 5.1664675 1.7808902 4.8196783 8.898834 -215.05833 0 1763800 -215.05857 -215.05857 3.2939738 3.2257702 3.7485117 2.9076395 -215.05857 0 1763900 -215.05859 -215.05859 -0.0032189536 -0.39520765 -0.06136936 0.44692015 -215.05859 0 1764000 -215.05859 -215.05859 0.24292375 0.18088101 0.31385962 0.23403063 -215.05859 0 1764100 -215.05859 -215.05859 -0.0025995169 0.002552548 0.0022532745 -0.012604373 -215.05859 0 1764200 -215.05859 -215.05859 -0.01313287 -0.032729605 -0.014372474 0.00770347 -215.05859 0 1764300 -215.05859 -215.05859 -0.00041111186 -0.00086557019 -0.0023025494 0.001934784 -215.05859 0 1764400 -215.05859 -215.05859 -0.0053222081 -0.004512013 -0.0048603728 -0.0065942384 -215.05859 0 1764500 -215.05859 -215.05859 -1.2279917e-05 -1.6538579e-05 -2.2100063e-05 1.7988931e-06 -215.05859 0 1764600 -215.05859 -215.05859 -1.1147991e-07 -1.4991376e-07 -3.3734665e-08 -1.507913e-07 -215.05859 0 1764605 -215.05859 -215.05859 1.1882957e-09 -1.511123e-08 5.7491373e-09 1.2926979e-08 -215.05859 0 Loop time of 40.1089 on 1 procs for 955 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.055854385 -215.058587145 -215.058587145 Force two-norm initial, final = 0.601906 9.27207e-11 Force max component initial, final = 0.560782 4.70339e-11 Final line search alpha, max atom move = 1 4.70339e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.257 | 36.257 | 36.257 | 0.0 | 90.40 Neigh | 1.7151 | 1.7151 | 1.7151 | 0.0 | 4.28 Comm | 0.76376 | 0.76376 | 0.76376 | 0.0 | 1.90 Output | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.00 Modify | 0.022994 | 0.022994 | 0.022994 | 0.0 | 0.06 Other | | 1.349 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 139 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764605 -215.12552 -215.12552 -29.352771 31.396088 40.714876 -160.16927 -215.12552 0 1764700 -215.12761 -215.12761 2.1359197 -5.6913012 0.48132514 11.617735 -215.12761 0 1764800 -215.12771 -215.12771 1.6826305 3.8529307 1.8482385 -0.65327765 -215.12771 0 1764900 -215.12774 -215.12774 0.5319581 0.66538959 0.70729622 0.22318848 -215.12774 0 1765000 -215.12774 -215.12774 0.40233301 0.66648531 0.80757795 -0.26706423 -215.12774 0 1765100 -215.12774 -215.12774 0.16730591 0.28087926 0.19991872 0.021119746 -215.12774 0 1765200 -215.12774 -215.12774 0.14343434 0.19826029 0.15625334 0.075789388 -215.12774 0 1765300 -215.12774 -215.12774 0.049934242 0.054713824 0.076132095 0.018956808 -215.12774 0 1765400 -215.12774 -215.12774 -0.019523531 -0.056736222 0.039341361 -0.041175731 -215.12774 0 1765500 -215.12774 -215.12774 0.0018100918 0.0023195516 0.00012736845 0.0029833553 -215.12774 0 1765600 -215.12774 -215.12774 -0.00039210719 -0.00069365088 -0.00043034073 -5.232996e-05 -215.12774 0 1765700 -215.12774 -215.12774 0.00012516058 0.00012364204 0.00012392427 0.00012791543 -215.12774 0 1765716 -215.12774 -215.12774 -7.4837387e-08 -1.2377942e-05 1.167459e-05 4.788407e-07 -215.12774 0 Loop time of 49.0065 on 1 procs for 1111 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 = -215.125516163 -215.12774387 -215.12774387 Force two-norm initial, final = 0.534344 6.04764e-08 Force max component initial, final = 0.498646 3.85212e-08 Final line search alpha, max atom move = 0.5 1.92606e-08 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.128 | 42.128 | 42.128 | 0.0 | 85.96 Neigh | 3.9921 | 3.9921 | 3.9921 | 0.0 | 8.15 Comm | 1.0136 | 1.0136 | 1.0136 | 0.0 | 2.07 Output | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.00 Modify | 0.043716 | 0.043716 | 0.043716 | 0.0 | 0.09 Other | | 1.829 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 350 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1765716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765716 -215.18362 -215.18362 -24.185989 10.257135 48.681576 -131.49668 -215.18362 0 1765800 -215.1851 -215.1851 -0.34727585 -1.9123143 4.5622168 -3.69173 -215.1851 0 1765900 -215.18516 -215.18516 0.81443817 3.5638229 -0.91623941 -0.20426896 -215.18516 0 1766000 -215.18516 -215.18516 0.086943477 0.20895299 0.24378935 -0.19191191 -215.18516 0 1766100 -215.18516 -215.18516 0.0033473616 0.0017030617 0.0070254284 0.0013135948 -215.18516 0 1766200 -215.18516 -215.18516 0.00077455952 0.0030837487 -0.0048242793 0.0040642092 -215.18516 0 1766300 -215.18516 -215.18516 4.7541471e-06 6.7975544e-05 -4.04026e-05 -1.3310503e-05 -215.18516 0 1766400 -215.18516 -215.18516 1.2169922e-08 1.3070345e-08 7.3809146e-08 -5.0369726e-08 -215.18516 0 1766500 -215.18516 -215.18516 -4.7771774e-09 -2.3601571e-08 6.6706517e-09 2.5993871e-09 -215.18516 0 1766600 -215.18516 -215.18516 7.8539677e-09 7.3857618e-09 1.3068826e-08 3.1073153e-09 -215.18516 0 1766700 -215.18516 -215.18516 8.040947e-10 1.0959003e-09 -3.3431537e-09 4.6595375e-09 -215.18516 0 1766800 -215.18516 -215.18516 -1.2039909e-09 -1.231525e-09 -1.3322901e-09 -1.0481575e-09 -215.18516 0 1766845 -215.18516 -215.18516 1.5506212e-09 1.2674427e-09 1.7782975e-09 1.6061234e-09 -215.18516 0 Loop time of 47.0687 on 1 procs for 1129 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.183619396 -215.185163801 -215.185163801 Force two-norm initial, final = 0.446398 8.56148e-12 Force max component initial, final = 0.409297 5.53345e-12 Final line search alpha, max atom move = 1 5.53345e-12 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.794 | 42.794 | 42.794 | 0.0 | 90.92 Neigh | 1.6213 | 1.6213 | 1.6213 | 0.0 | 3.44 Comm | 0.89677 | 0.89677 | 0.89677 | 0.0 | 1.91 Output | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.00 Modify | 0.023568 | 0.023568 | 0.023568 | 0.0 | 0.05 Other | | 1.732 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 135 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766845 -215.22669 -215.22669 -17.629374 -13.597908 56.87498 -96.165195 -215.22669 0 1766900 -215.22751 -215.22751 -6.5744119 -20.03519 -5.5326802 5.8446348 -215.22751 0 1767000 -215.22755 -215.22755 -0.24835587 0.22859412 -0.27931818 -0.69434354 -215.22755 0 1767100 -215.22755 -215.22755 -0.11180343 -0.40710894 -0.33462934 0.406328 -215.22755 0 1767200 -215.22755 -215.22755 -0.27229751 -0.26577264 -0.25952673 -0.29159317 -215.22755 0 1767300 -215.22755 -215.22755 0.00028995887 -1.8664676e-06 0.00041383054 0.00045791254 -215.22755 0 1767358 -215.22755 -215.22755 0.0014285841 0.0023037701 0.0048947482 -0.0029127659 -215.22755 0 Loop time of 21.1514 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 = -215.226685512 -215.227549517 -215.227549517 Force two-norm initial, final = 0.356311 1.92313e-05 Force max component initial, final = 0.299276 1.5228e-05 Final line search alpha, max atom move = 1 1.5228e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.554 | 19.554 | 19.554 | 0.0 | 92.45 Neigh | 0.35994 | 0.35994 | 0.35994 | 0.0 | 1.70 Comm | 0.38771 | 0.38771 | 0.38771 | 0.0 | 1.83 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0014527 | 0.0014527 | 0.0014527 | 0.0 | 0.01 Other | | 0.8476 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74938 ave 74938 max 74938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74938 Ave neighs/atom = 646.017 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 : 1767358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767358 -215.25273 -215.25273 -10.503614 -37.840106 63.716901 -57.387636 -215.25273 0 1767400 -215.25306 -215.25306 -0.49239938 0.5534708 -2.0603626 0.029693686 -215.25306 0 1767500 -215.25308 -215.25308 -0.55022233 -0.52482602 -0.62045019 -0.50539077 -215.25308 0 1767600 -215.25308 -215.25308 0.13429979 0.2178283 -0.0022834068 0.18735448 -215.25308 0 1767700 -215.25308 -215.25308 -0.12431922 -0.64640153 0.21102424 0.06241964 -215.25308 0 1767800 -215.25308 -215.25308 -0.19785164 0.052340096 -0.46640982 -0.17948518 -215.25308 0 1767900 -215.25308 -215.25308 -0.020689974 -0.037863084 -0.014102384 -0.010104454 -215.25308 0 1768000 -215.25308 -215.25308 -0.052371992 -0.063671241 -0.071895682 -0.021549055 -215.25308 0 1768100 -215.25308 -215.25308 0.0052779892 0.0094122276 0.0016068494 0.0048148905 -215.25308 0 1768200 -215.25308 -215.25308 -2.7714931e-07 7.2780191e-06 1.4074889e-05 -2.2184356e-05 -215.25308 0 1768300 -215.25308 -215.25308 2.8645875e-07 5.8776277e-07 -4.2056626e-08 3.136701e-07 -215.25308 0 1768400 -215.25308 -215.25308 6.172458e-09 1.1198483e-08 -8.0009303e-09 1.5319822e-08 -215.25308 0 1768500 -215.25308 -215.25308 -1.3074607e-09 -4.3360805e-10 6.9910338e-11 -3.5586845e-09 -215.25308 0 1768545 -215.25308 -215.25308 -2.1882607e-10 2.4424618e-10 -6.1144483e-12 -8.9460996e-10 -215.25308 0 Loop time of 48.2697 on 1 procs for 1187 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.252732121 -215.253078167 -215.253078167 Force two-norm initial, final = 0.294367 2.99136e-12 Force max component initial, final = 0.198271 2.78409e-12 Final line search alpha, max atom move = 1 2.78409e-12 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.996 | 44.996 | 44.996 | 0.0 | 93.22 Neigh | 0.5148 | 0.5148 | 0.5148 | 0.0 | 1.07 Comm | 0.86999 | 0.86999 | 0.86999 | 0.0 | 1.80 Output | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.00 Modify | 0.003212 | 0.003212 | 0.003212 | 0.0 | 0.01 Other | | 1.885 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74934 ave 74934 max 74934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74934 Ave neighs/atom = 645.983 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 : 1768545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768545 -215.26165 -215.26165 -3.4477948 -59.429047 68.652374 -19.566711 -215.26165 0 1768600 -215.26174 -215.26174 -0.46607606 -0.010131389 0.1761838 -1.5642806 -215.26174 0 1768700 -215.26175 -215.26175 0.42732857 0.44551555 0.4276456 0.40882456 -215.26175 0 1768800 -215.26175 -215.26175 -0.11761396 0.076646322 0.079484406 -0.50897261 -215.26175 0 1768900 -215.26175 -215.26175 0.057538925 0.026511855 -0.089487584 0.2355925 -215.26175 0 1769000 -215.26175 -215.26175 -0.001447052 -0.0044626968 0.013385185 -0.013263644 -215.26175 0 1769099 -215.26175 -215.26175 -0.00025634115 -0.00034997515 1.8635145e-05 -0.00043768345 -215.26175 0 Loop time of 22.5716 on 1 procs for 554 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.261647182 -215.26174777 -215.26174777 Force two-norm initial, final = 0.289405 2.91181e-06 Force max component initial, final = 0.213615 1.36192e-06 Final line search alpha, max atom move = 1 1.36192e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.217 | 21.217 | 21.217 | 0.0 | 94.00 Neigh | 0.25108 | 0.25108 | 0.25108 | 0.0 | 1.11 Comm | 0.35315 | 0.35315 | 0.35315 | 0.0 | 1.56 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.00 Modify | 0.017844 | 0.017844 | 0.017844 | 0.0 | 0.08 Other | | 0.7321 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 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 : 1769099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769099 -215.25527 -215.25527 2.4556636 -77.794933 70.1678 14.994124 -215.25527 0 1769100 -215.25535 -215.25535 -3.2631603 0.938979 -2.5854739 -8.142986 -215.25535 0 1769200 -215.25538 -215.25538 -0.19640476 -0.22202556 0.036893639 -0.40408234 -215.25538 0 1769300 -215.25538 -215.25538 -0.042942745 -0.049519434 0.05080808 -0.13011688 -215.25538 0 1769400 -215.25538 -215.25538 -0.25099116 -0.11184229 0.049517429 -0.69064861 -215.25538 0 1769500 -215.25538 -215.25538 0.0012265687 -0.0010979412 -0.00135608 0.0061337272 -215.25538 0 1769600 -215.25538 -215.25538 3.0485798e-05 2.6736391e-05 2.8406006e-05 3.6314996e-05 -215.25538 0 1769700 -215.25538 -215.25538 1.6064328e-06 6.4575211e-06 -6.1925474e-07 -1.0189679e-06 -215.25538 0 1769721 -215.25538 -215.25538 -3.5221864e-08 6.3821166e-08 4.8715098e-08 -2.1820186e-07 -215.25538 0 Loop time of 25.3502 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.255273297 -215.255377944 -215.255377944 Force two-norm initial, final = 0.32951 8.6414e-10 Force max component initial, final = 0.242057 6.78909e-10 Final line search alpha, max atom move = 1 6.78909e-10 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.567 | 23.567 | 23.567 | 0.0 | 92.97 Neigh | 0.30112 | 0.30112 | 0.30112 | 0.0 | 1.19 Comm | 0.47526 | 0.47526 | 0.47526 | 0.0 | 1.87 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.0016882 | 0.0016882 | 0.0016882 | 0.0 | 0.01 Other | | 1.005 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74798 ave 74798 max 74798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74798 Ave neighs/atom = 644.81 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 : 1769721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769721 -215.23693 -215.23693 8.1549808 -88.256656 69.961607 42.759991 -215.23693 0 1769800 -215.23718 -215.23718 -0.025763539 -0.32519229 1.4617379 -1.2138362 -215.23718 0 1769900 -215.23718 -215.23718 0.12816022 -0.1661655 -0.39226693 0.9429131 -215.23718 0 1770000 -215.23718 -215.23718 0.40569181 0.81891207 0.56391668 -0.16575333 -215.23718 0 1770100 -215.23718 -215.23718 0.28938618 0.26880554 0.23311361 0.3662394 -215.23718 0 1770200 -215.23718 -215.23718 0.0041023689 -0.058466788 0.067348167 0.003425728 -215.23718 0 1770300 -215.23718 -215.23718 -0.011163072 -0.0096182822 -0.025143706 0.001272771 -215.23718 0 1770400 -215.23718 -215.23718 0.0063954793 0.01240659 -0.0086893337 0.015469182 -215.23718 0 1770500 -215.23718 -215.23718 4.0737095e-05 0.0017704938 -0.0011636845 -0.00048459799 -215.23718 0 1770600 -215.23718 -215.23718 4.2615689e-06 3.1884877e-06 2.5834832e-05 -1.6238613e-05 -215.23718 0 1770700 -215.23718 -215.23718 4.2908826e-07 6.990851e-07 7.4716773e-08 5.1346291e-07 -215.23718 0 1770771 -215.23718 -215.23718 1.3581137e-09 -1.424001e-09 3.9509923e-10 5.1032428e-09 -215.23718 0 Loop time of 42.7076 on 1 procs for 1050 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.236928482 -215.237180839 -215.237180839 Force two-norm initial, final = 0.375977 2.71795e-11 Force max component initial, final = 0.274613 1.58777e-11 Final line search alpha, max atom move = 1 1.58777e-11 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.718 | 39.718 | 39.718 | 0.0 | 93.00 Neigh | 0.47471 | 0.47471 | 0.47471 | 0.0 | 1.11 Comm | 0.75743 | 0.75743 | 0.75743 | 0.0 | 1.77 Output | 0.016865 | 0.016865 | 0.016865 | 0.0 | 0.04 Modify | 0.019136 | 0.019136 | 0.019136 | 0.0 | 0.04 Other | | 1.721 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 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 : 1770771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770771 -215.25985 -215.25985 -9.4441069 2.1235465 21.286382 -51.74225 -215.25985 0 1770800 -215.26005 -215.26005 3.3678072 3.5227439 5.0401151 1.5405627 -215.26005 0 1770900 -215.26009 -215.26009 1.0038839 -1.0446029 1.6596121 2.3966427 -215.26009 0 1771000 -215.2601 -215.2601 -0.56426778 -0.62942494 0.021542686 -1.0849211 -215.2601 0 1771100 -215.2601 -215.2601 -0.57889107 -0.43235211 -0.72982797 -0.57449314 -215.2601 0 1771200 -215.2601 -215.2601 0.0018577478 0.093903046 -0.038812267 -0.049517535 -215.2601 0 1771300 -215.2601 -215.2601 0.060749672 0.12769612 0.068205369 -0.013652473 -215.2601 0 1771400 -215.2601 -215.2601 0.001074664 -6.9241684e-05 -0.0019187764 0.00521201 -215.2601 0 1771500 -215.2601 -215.2601 3.4042742e-06 1.314958e-05 4.1682279e-06 -7.1049851e-06 -215.2601 0 1771600 -215.2601 -215.2601 1.3635264e-06 3.2930236e-06 3.5032695e-07 4.4722861e-07 -215.2601 0 Loop time of 34.9639 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.259851373 -215.26010019 -215.26010019 Force two-norm initial, final = 0.177763 1.05648e-08 Force max component initial, final = 0.161005 1.02462e-08 Final line search alpha, max atom move = 1 1.02462e-08 Iterations, force evaluations = 829 1657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.197 | 31.197 | 31.197 | 0.0 | 89.23 Neigh | 1.6021 | 1.6021 | 1.6021 | 0.0 | 4.58 Comm | 0.64803 | 0.64803 | 0.64803 | 0.0 | 1.85 Output | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.00 Modify | 0.0022817 | 0.0022817 | 0.0022817 | 0.0 | 0.01 Other | | 1.514 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74434 ave 74434 max 74434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74434 Ave neighs/atom = 641.672 Neighbor list builds = 138 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1771600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771600 -215.23691 -215.23691 9.3946122 -94.664007 70.291479 52.556365 -215.23691 0 1771700 -215.23724 -215.23724 1.0580144 8.242595 -2.3818158 -2.6867359 -215.23724 0 1771800 -215.23725 -215.23725 -0.31469645 -0.17817728 -0.74248189 -0.023430192 -215.23725 0 1771900 -215.23725 -215.23725 -0.12765369 -0.29130763 0.040484723 -0.13213818 -215.23725 0 1772000 -215.23725 -215.23725 0.067322336 0.13900901 0.053925525 0.0090324772 -215.23725 0 1772100 -215.23725 -215.23725 -0.081895144 -0.08934148 -0.10261889 -0.053725059 -215.23725 0 1772200 -215.23725 -215.23725 -0.041021548 -0.061012746 -0.035423772 -0.026628125 -215.23725 0 1772300 -215.23725 -215.23725 0.00095377177 -0.00057145834 0.0034449072 -1.2133578e-05 -215.23725 0 1772400 -215.23725 -215.23725 3.0389292e-06 8.9434009e-07 2.918021e-06 5.3044265e-06 -215.23725 0 1772500 -215.23725 -215.23725 -2.3236093e-08 -2.8300325e-07 2.0266614e-07 1.0628828e-08 -215.23725 0 1772600 -215.23725 -215.23725 1.0063861e-09 1.8976255e-09 2.4843035e-09 -1.3627707e-09 -215.23725 0 1772700 -215.23725 -215.23725 -2.3147529e-09 -1.0670281e-08 -8.32904e-09 1.2055062e-08 -215.23725 0 1772760 -215.23725 -215.23725 -1.4280781e-09 -5.3255251e-09 4.0652078e-09 -3.0239171e-09 -215.23725 0 Loop time of 47.3271 on 1 procs for 1160 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.236910532 -215.237251903 -215.237251903 Force two-norm initial, final = 0.403287 2.30771e-11 Force max component initial, final = 0.294547 1.65781e-11 Final line search alpha, max atom move = 1 1.65781e-11 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.902 | 43.902 | 43.902 | 0.0 | 92.76 Neigh | 0.69773 | 0.69773 | 0.69773 | 0.0 | 1.47 Comm | 0.79135 | 0.79135 | 0.79135 | 0.0 | 1.67 Output | 0.020985 | 0.020985 | 0.020985 | 0.0 | 0.04 Modify | 0.003083 | 0.003083 | 0.003083 | 0.0 | 0.01 Other | | 1.912 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74402 ave 74402 max 74402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74402 Ave neighs/atom = 641.397 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1772760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772760 -215.20956 -215.20956 11.468347 -92.702681 63.739395 63.368326 -215.20956 0 1772800 -215.20996 -215.20996 0.79534662 2.7457992 -7.703339 7.3435797 -215.20996 0 1772900 -215.20998 -215.20998 0.17846897 -1.309651 1.0676636 0.77739424 -215.20998 0 1773000 -215.20999 -215.20999 0.0040391849 0.16657033 -0.035698908 -0.11875387 -215.20999 0 1773100 -215.20999 -215.20999 0.045243904 0.18240701 -0.038249769 -0.0084255279 -215.20999 0 1773200 -215.20999 -215.20999 0.0259681 0.0380098 0.0068894228 0.033005077 -215.20999 0 1773300 -215.20999 -215.20999 -0.000218325 -0.00086878248 0.0022020585 -0.001988251 -215.20999 0 1773400 -215.20999 -215.20999 -1.148795e-07 -3.1721754e-06 2.2554104e-05 -1.9726567e-05 -215.20999 0 1773421 -215.20999 -215.20999 7.3091083e-06 6.7633798e-06 8.5970233e-06 6.5669218e-06 -215.20999 0 Loop time of 27.4114 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.209555038 -215.209985325 -215.209985325 Force two-norm initial, final = 0.404078 5.7353e-08 Force max component initial, final = 0.288461 2.67456e-08 Final line search alpha, max atom move = 1 2.67456e-08 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.098 | 25.098 | 25.098 | 0.0 | 91.56 Neigh | 0.74435 | 0.74435 | 0.74435 | 0.0 | 2.72 Comm | 0.54278 | 0.54278 | 0.54278 | 0.0 | 1.98 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.001776 | 0.001776 | 0.001776 | 0.0 | 0.01 Other | | 1.025 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74214 ave 74214 max 74214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74214 Ave neighs/atom = 639.776 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773421 -215.18166 -215.18166 12.196775 -83.672516 55.064566 65.198274 -215.18166 0 1773500 -215.18207 -215.18207 4.3783029 1.4113166 1.8503794 9.8732128 -215.18207 0 1773600 -215.18208 -215.18208 0.27705414 0.16202768 0.49895966 0.17017507 -215.18208 0 1773700 -215.18208 -215.18208 -0.18144018 0.14992284 -0.16340099 -0.53084239 -215.18208 0 1773800 -215.18208 -215.18208 0.17266409 0.33752699 0.072008486 0.1084568 -215.18208 0 1773900 -215.18208 -215.18208 0.0037367381 0.024759787 0.050433776 -0.063983349 -215.18208 0 1774000 -215.18208 -215.18208 -0.0024371224 0.0068609915 0.005370937 -0.019543296 -215.18208 0 1774100 -215.18208 -215.18208 0.001795546 0.0056070853 0.0023595526 -0.0025799997 -215.18208 0 1774200 -215.18208 -215.18208 3.9631303e-05 4.368713e-05 3.0048144e-05 4.5158636e-05 -215.18208 0 1774300 -215.18208 -215.18208 1.5258421e-08 -1.3263394e-07 1.2147611e-07 5.6933086e-08 -215.18208 0 1774343 -215.18208 -215.18208 -4.1821207e-08 5.3004217e-09 -7.0606307e-08 -6.0157736e-08 -215.18208 0 Loop time of 38.3576 on 1 procs for 922 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.181658619 -215.182083822 -215.182083822 Force two-norm initial, final = 0.374514 2.93196e-10 Force max component initial, final = 0.26038 2.19685e-10 Final line search alpha, max atom move = 1 2.19685e-10 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.793 | 34.793 | 34.793 | 0.0 | 90.71 Neigh | 1.1647 | 1.1647 | 1.1647 | 0.0 | 3.04 Comm | 0.59217 | 0.59217 | 0.59217 | 0.0 | 1.54 Output | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.00 Modify | 0.0025527 | 0.0025527 | 0.0025527 | 0.0 | 0.01 Other | | 1.805 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1774343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774343 -215.15647 -215.15647 11.081645 -70.633466 44.449203 59.429198 -215.15647 0 1774400 -215.1568 -215.1568 -0.50179895 -1.9409889 2.5393659 -2.1037739 -215.1568 0 1774500 -215.1568 -215.1568 -0.26737582 -0.1540485 -0.16958048 -0.47849849 -215.1568 0 1774600 -215.15681 -215.15681 0.32639013 0.32986986 0.34270176 0.30659878 -215.15681 0 1774700 -215.15681 -215.15681 0.17064725 -1.0770617 0.39903139 1.189972 -215.15681 0 1774800 -215.15681 -215.15681 -0.04751974 -0.032688914 -0.057133604 -0.052736701 -215.15681 0 1774900 -215.15681 -215.15681 0.0030885961 0.0015262914 0.0034517198 0.0042877771 -215.15681 0 1775000 -215.15681 -215.15681 0.00043246561 0.00059663549 0.0013315104 -0.00063074902 -215.15681 0 1775100 -215.15681 -215.15681 -4.1349817e-06 0.00014285311 -0.00016112018 5.8621264e-06 -215.15681 0 1775105 -215.15681 -215.15681 -5.1234176e-07 -1.6461196e-06 -1.7031767e-06 1.812271e-06 -215.15681 0 Loop time of 31.1117 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.156469779 -215.156808048 -215.156808048 Force two-norm initial, final = 0.321327 4.90327e-08 Force max component initial, final = 0.21982 1.16512e-08 Final line search alpha, max atom move = 0.5 5.82558e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.568 | 28.568 | 28.568 | 0.0 | 91.82 Neigh | 0.48323 | 0.48323 | 0.48323 | 0.0 | 1.55 Comm | 0.65991 | 0.65991 | 0.65991 | 0.0 | 2.12 Output | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.00 Modify | 0.022395 | 0.022395 | 0.022395 | 0.0 | 0.07 Other | | 1.378 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 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 : 1775105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775105 -215.13651 -215.13651 8.896617 -53.423373 32.840527 47.272698 -215.13651 0 1775200 -215.13671 -215.13671 0.75440621 1.655854 1.0104831 -0.40311852 -215.13671 0 1775300 -215.13672 -215.13672 -0.68672566 -0.76710709 -1.1114908 -0.1815791 -215.13672 0 1775400 -215.13672 -215.13672 -0.083648961 0.10441531 0.17980863 -0.53517082 -215.13672 0 1775500 -215.13672 -215.13672 -0.043435841 -0.048095042 -0.13000319 0.047790707 -215.13672 0 1775600 -215.13672 -215.13672 0.0049494178 0.0084201562 0.0081842707 -0.0017561735 -215.13672 0 1775700 -215.13672 -215.13672 0.0051498215 -0.00098093586 0.0036802739 0.012750126 -215.13672 0 1775800 -215.13672 -215.13672 0.0015252623 0.0049283871 -0.00087428567 0.00052168547 -215.13672 0 1775900 -215.13672 -215.13672 -4.1139181e-08 -2.9229204e-06 -2.3280198e-06 5.1275227e-06 -215.13672 0 1776000 -215.13672 -215.13672 2.0247258e-08 9.0065442e-09 1.8339396e-08 3.3395834e-08 -215.13672 0 1776080 -215.13672 -215.13672 2.1372186e-09 4.9486729e-09 9.243045e-10 5.3867849e-10 -215.13672 0 Loop time of 39.7615 on 1 procs for 975 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.136505635 -215.136716607 -215.136716607 Force two-norm initial, final = 0.246468 1.60939e-11 Force max component initial, final = 0.166272 1.5406e-11 Final line search alpha, max atom move = 1 1.5406e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.867 | 36.867 | 36.867 | 0.0 | 92.72 Neigh | 0.56098 | 0.56098 | 0.56098 | 0.0 | 1.41 Comm | 0.6473 | 0.6473 | 0.6473 | 0.0 | 1.63 Output | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.00 Modify | 0.002615 | 0.002615 | 0.002615 | 0.0 | 0.01 Other | | 1.683 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 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 : 1776080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776080 -215.12351 -215.12351 5.5032756 -34.312326 20.585835 30.236319 -215.12351 0 1776100 -215.12359 -215.12359 0.32522218 0.041577336 0.46857179 0.4655174 -215.12359 0 1776200 -215.1236 -215.1236 -0.038884894 0.061240645 -0.33037245 0.15247712 -215.1236 0 1776300 -215.1236 -215.1236 -0.30910634 -0.27100924 -0.46564962 -0.19066017 -215.1236 0 1776400 -215.1236 -215.1236 -0.018667752 0.012294857 -0.013014044 -0.055284069 -215.1236 0 1776500 -215.1236 -215.1236 0.0053023758 0.0048154592 -0.00075618538 0.011847854 -215.1236 0 1776600 -215.1236 -215.1236 9.2096899e-05 9.7686558e-05 5.7703308e-05 0.00012090083 -215.1236 0 1776700 -215.1236 -215.1236 1.1648824e-06 9.4901016e-07 -3.6943008e-08 2.5825801e-06 -215.1236 0 1776800 -215.1236 -215.1236 6.5047215e-09 5.3660752e-08 1.5432696e-07 -1.8847355e-07 -215.1236 0 1776900 -215.1236 -215.1236 -2.4415465e-08 -1.9606308e-09 -5.0888633e-08 -2.0397133e-08 -215.1236 0 1776975 -215.1236 -215.1236 5.2833832e-10 -3.2092756e-09 -1.9962058e-10 4.9939112e-09 -215.1236 0 Loop time of 36.377 on 1 procs for 895 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.123506916 -215.123596841 -215.123596841 Force two-norm initial, final = 0.157489 1.91929e-11 Force max component initial, final = 0.106798 1.55429e-11 Final line search alpha, max atom move = 1 1.55429e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.813 | 33.813 | 33.813 | 0.0 | 92.95 Neigh | 0.28043 | 0.28043 | 0.28043 | 0.0 | 0.77 Comm | 0.69476 | 0.69476 | 0.69476 | 0.0 | 1.91 Output | 0.020885 | 0.020885 | 0.020885 | 0.0 | 0.06 Modify | 0.0024712 | 0.0024712 | 0.0024712 | 0.0 | 0.01 Other | | 1.566 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 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 : 1776975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776975 -215.11854 -215.11854 2.4669895 -12.634573 7.5861742 12.449368 -215.11854 0 1777000 -215.11855 -215.11855 -1.1630079 -0.74489327 -0.98436283 -1.7597675 -215.11855 0 1777100 -215.11855 -215.11855 0.0088884863 0.038207246 0.01153514 -0.023076927 -215.11855 0 1777200 -215.11855 -215.11855 0.001853234 0.0092066432 0.0043253745 -0.0079723156 -215.11855 0 1777251 -215.11855 -215.11855 -0.0080853284 -0.016944233 -0.0078144005 0.00050264863 -215.11855 0 Loop time of 11.2114 on 1 procs for 276 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.118536286 -215.118552225 -215.118552225 Force two-norm initial, final = 0.0606849 6.10873e-05 Force max component initial, final = 0.0393268 5.27446e-05 Final line search alpha, max atom move = 1 5.27446e-05 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.42 | 10.42 | 10.42 | 0.0 | 92.94 Neigh | 0.11362 | 0.11362 | 0.11362 | 0.0 | 1.01 Comm | 0.21466 | 0.21466 | 0.21466 | 0.0 | 1.91 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.01 Other | | 0.4621 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74182 ave 74182 max 74182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74182 Ave neighs/atom = 639.5 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 : 1777251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777251 -215.12196 -215.12196 -1.9833017 8.0642994 -5.4173139 -8.5968905 -215.12196 0 1777300 -215.12196 -215.12196 -0.92903094 -0.85181883 -0.56346 -1.371814 -215.12196 0 1777400 -215.12196 -215.12196 -0.0014497772 0.38660358 -0.28727427 -0.10367864 -215.12196 0 1777500 -215.12197 -215.12197 -0.0022035965 0.031582547 -0.1429681 0.10477476 -215.12197 0 1777600 -215.12197 -215.12197 0.057265036 0.014831459 0.014013811 0.14294984 -215.12197 0 1777700 -215.12197 -215.12197 0.0098243189 0.075713002 -0.024786753 -0.021453292 -215.12197 0 1777800 -215.12197 -215.12197 0.00015989196 0.00041696869 -0.0010442347 0.0011069419 -215.12197 0 1777900 -215.12197 -215.12197 4.0969818e-06 2.5553361e-05 5.1371083e-06 -1.8399524e-05 -215.12197 0 1778000 -215.12197 -215.12197 -1.79638e-08 -5.2478502e-07 2.6829958e-07 2.0259405e-07 -215.12197 0 1778100 -215.12197 -215.12197 2.4894825e-09 1.5631217e-08 7.9325896e-09 -1.6095359e-08 -215.12197 0 1778200 -215.12197 -215.12197 1.8743033e-08 9.3469022e-09 2.7756945e-08 1.9125253e-08 -215.12197 0 1778300 -215.12197 -215.12197 3.1910246e-09 3.1762715e-09 2.0528042e-09 4.3439981e-09 -215.12197 0 1778400 -215.12197 -215.12197 5.2428508e-10 1.2402935e-09 5.9660089e-10 -2.6403916e-10 -215.12197 0 1778424 -215.12197 -215.12197 7.3440159e-10 9.6765524e-10 -6.2601075e-10 1.8615603e-09 -215.12197 0 Loop time of 47.4016 on 1 procs for 1173 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.121956384 -215.121965159 -215.121965159 Force two-norm initial, final = 0.0408945 7.6469e-12 Force max component initial, final = 0.0267594 5.79451e-12 Final line search alpha, max atom move = 1 5.79451e-12 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.826 | 44.826 | 44.826 | 0.0 | 94.57 Neigh | 0.085022 | 0.085022 | 0.085022 | 0.0 | 0.18 Comm | 0.66027 | 0.66027 | 0.66027 | 0.0 | 1.39 Output | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.00 Modify | 0.044038 | 0.044038 | 0.044038 | 0.0 | 0.09 Other | | 1.785 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74162 ave 74162 max 74162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74162 Ave neighs/atom = 639.328 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 : 1778424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778424 -215.13351 -215.13351 -5.2507736 29.408964 -17.952196 -27.209089 -215.13351 0 1778500 -215.13357 -215.13357 -0.14207043 0.30008337 -1.9574869 1.2311922 -215.13357 0 1778600 -215.13358 -215.13358 0.73009396 0.9742962 0.80982545 0.40616023 -215.13358 0 1778700 -215.13358 -215.13358 -0.071594731 -0.33786356 0.042771638 0.080307729 -215.13358 0 1778800 -215.13358 -215.13358 0.020975259 0.010165319 0.050967937 0.0017925221 -215.13358 0 1778900 -215.13358 -215.13358 0.063946718 0.12417179 0.026925154 0.040743206 -215.13358 0 1779000 -215.13358 -215.13358 6.8255785e-07 -0.00026116419 7.3138742e-05 0.00019007312 -215.13358 0 1779100 -215.13358 -215.13358 -8.4923977e-07 -6.1533768e-06 -1.2962125e-05 1.6567783e-05 -215.13358 0 1779200 -215.13358 -215.13358 4.3960638e-09 -1.6465965e-06 -1.6419263e-06 3.301711e-06 -215.13358 0 1779256 -215.13358 -215.13358 1.1029402e-08 1.8267102e-08 6.4208138e-09 8.4002913e-09 -215.13358 0 Loop time of 33.8479 on 1 procs for 832 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.133509878 -215.13357961 -215.13357961 Force two-norm initial, final = 0.137868 1.00181e-10 Force max component initial, final = 0.0915397 5.68507e-11 Final line search alpha, max atom move = 1 5.68507e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.549 | 31.549 | 31.549 | 0.0 | 93.21 Neigh | 0.25182 | 0.25182 | 0.25182 | 0.0 | 0.74 Comm | 0.68583 | 0.68583 | 0.68583 | 0.0 | 2.03 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.00 Modify | 0.0022492 | 0.0022492 | 0.0022492 | 0.0 | 0.01 Other | | 1.358 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 1779256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779256 -215.15224 -215.15224 -8.374229 48.739717 -30.209768 -43.652636 -215.15224 0 1779300 -215.15241 -215.15241 -0.26994186 0.18360056 -0.52961457 -0.46381157 -215.15241 0 1779400 -215.15242 -215.15242 -0.094984304 -0.079637752 -0.076698837 -0.12861632 -215.15242 0 1779500 -215.15242 -215.15242 -0.080082253 0.030131943 -0.17222015 -0.098158557 -215.15242 0 1779600 -215.15242 -215.15242 -0.079400224 -0.18991326 -0.011901923 -0.036385485 -215.15242 0 1779700 -215.15242 -215.15242 -0.0025030114 -0.0040783432 -0.0023978017 -0.0010328892 -215.15242 0 1779800 -215.15242 -215.15242 0.0005917278 0.00032817834 0.00019009989 0.0012569052 -215.15242 0 1779900 -215.15242 -215.15242 -5.6058894e-05 -1.4286568e-06 -0.00014744221 -1.9305816e-05 -215.15242 0 1779901 -215.15242 -215.15242 4.8687569e-06 2.3333077e-05 1.5656898e-05 -2.4383705e-05 -215.15242 0 Loop time of 26.4899 on 1 procs for 645 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.152235654 -215.152416806 -215.152416806 Force two-norm initial, final = 0.226202 1.77958e-07 Force max component initial, final = 0.151704 7.59004e-08 Final line search alpha, max atom move = 1 7.59004e-08 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.357 | 24.357 | 24.357 | 0.0 | 91.95 Neigh | 0.42735 | 0.42735 | 0.42735 | 0.0 | 1.61 Comm | 0.59384 | 0.59384 | 0.59384 | 0.0 | 2.24 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.0016761 | 0.0016761 | 0.0016761 | 0.0 | 0.01 Other | | 1.109 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 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 : 1779901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779901 -215.17652 -215.17652 -10.391206 65.8522 -41.60666 -55.419159 -215.17652 0 1780000 -215.17682 -215.17682 -0.88222586 1.1372885 -4.3107756 0.5268095 -215.17682 0 1780100 -215.17683 -215.17683 -0.14865432 -0.055251906 -0.32956438 -0.061146674 -215.17683 0 1780200 -215.17683 -215.17683 0.00027174162 -0.024451558 -0.004926557 0.03019334 -215.17683 0 1780276 -215.17683 -215.17683 0.00059737899 0.00096035166 0.00029393671 0.00053784859 -215.17683 0 Loop time of 15.8129 on 1 procs for 375 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.176521843 -215.176827239 -215.176827239 Force two-norm initial, final = 0.299891 6.13159e-06 Force max component initial, final = 0.204956 2.98798e-06 Final line search alpha, max atom move = 1 2.98798e-06 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.301 | 14.301 | 14.301 | 0.0 | 90.44 Neigh | 0.69026 | 0.69026 | 0.69026 | 0.0 | 4.37 Comm | 0.19898 | 0.19898 | 0.19898 | 0.0 | 1.26 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.01 Other | | 0.6213 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74134 ave 74134 max 74134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74134 Ave neighs/atom = 639.086 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 : 1780276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780276 -215.204 -215.204 -11.675424 79.481084 -51.954072 -62.553285 -215.204 0 1780300 -215.20436 -215.20436 0.89109381 -5.8808444 11.173137 -2.6190114 -215.20436 0 1780400 -215.2044 -215.2044 -0.66172753 -1.1366437 1.4707618 -2.3193007 -215.2044 0 1780500 -215.2044 -215.2044 0.0044349637 0.014720995 -0.0058111867 0.0043950833 -215.2044 0 1780600 -215.2044 -215.2044 -0.011035008 -0.052664108 -0.024400171 0.043959254 -215.2044 0 1780700 -215.2044 -215.2044 0.00034134399 0.00025079156 0.00048699778 0.00028624262 -215.2044 0 1780800 -215.2044 -215.2044 3.9234332e-06 2.8413698e-06 5.3722138e-06 3.5567159e-06 -215.2044 0 1780900 -215.2044 -215.2044 2.291483e-08 -2.7689806e-09 1.6058463e-07 -8.907116e-08 -215.2044 0 1781000 -215.2044 -215.2044 3.9932929e-10 -1.4339312e-11 6.8898967e-10 5.233375e-10 -215.2044 0 1781100 -215.2044 -215.2044 4.9322392e-10 -3.0393142e-09 2.0601973e-09 2.4587886e-09 -215.2044 0 1781117 -215.2044 -215.2044 -3.600648e-10 -1.1428873e-09 6.504185e-11 -2.3489279e-12 -215.2044 0 Loop time of 34.5855 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.204002277 -215.204403603 -215.204403603 Force two-norm initial, final = 0.35639 4.55665e-12 Force max component initial, final = 0.247358 3.55542e-12 Final line search alpha, max atom move = 1 3.55542e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.89 | 31.89 | 31.89 | 0.0 | 92.21 Neigh | 0.69545 | 0.69545 | 0.69545 | 0.0 | 2.01 Comm | 0.49923 | 0.49923 | 0.49923 | 0.0 | 1.44 Output | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.00 Modify | 0.0022969 | 0.0022969 | 0.0022969 | 0.0 | 0.01 Other | | 1.498 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74170 ave 74170 max 74170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74170 Ave neighs/atom = 639.397 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781117 -215.2316 -215.2316 -11.578524 88.739645 -61.242287 -62.232929 -215.2316 0 1781200 -215.23201 -215.23201 -1.7648171 -1.9510236 -2.18364 -1.1597877 -215.23201 0 1781300 -215.23202 -215.23202 -0.094870467 0.23779568 -0.07529048 -0.4471166 -215.23202 0 1781400 -215.23203 -215.23203 0.61519178 0.82623103 0.57766663 0.44167769 -215.23203 0 1781500 -215.23203 -215.23203 -0.060575011 -0.030389719 -0.07993171 -0.071403603 -215.23203 0 1781600 -215.23203 -215.23203 -0.10122247 -0.11249893 -0.073683155 -0.11748532 -215.23203 0 1781700 -215.23203 -215.23203 0.0017389241 0.0011946949 0.0083141472 -0.0042920698 -215.23203 0 1781800 -215.23203 -215.23203 0.00089847336 0.0083523639 -0.002303734 -0.0033532098 -215.23203 0 1781900 -215.23203 -215.23203 -1.8255423e-05 -9.4202546e-05 9.2856172e-05 -5.3419894e-05 -215.23203 0 1782000 -215.23203 -215.23203 -1.8147273e-07 -2.4722253e-07 1.6152506e-07 -4.587207e-07 -215.23203 0 1782100 -215.23203 -215.23203 -5.6265644e-09 -4.4412934e-09 -7.9778867e-11 -1.2358621e-08 -215.23203 0 1782156 -215.23203 -215.23203 8.7339598e-10 3.7722272e-09 -1.1948453e-09 4.2806026e-11 -215.23203 0 Loop time of 42.482 on 1 procs for 1039 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.231603764 -215.232028237 -215.232028237 Force two-norm initial, final = 0.389716 1.27554e-11 Force max component initial, final = 0.276151 1.17336e-11 Final line search alpha, max atom move = 1 1.17336e-11 Iterations, force evaluations = 1039 2077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.629 | 39.629 | 39.629 | 0.0 | 93.28 Neigh | 0.52903 | 0.52903 | 0.52903 | 0.0 | 1.25 Comm | 0.68228 | 0.68228 | 0.68228 | 0.0 | 1.61 Output | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.00 Modify | 0.002667 | 0.002667 | 0.002667 | 0.0 | 0.01 Other | | 1.639 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74170 ave 74170 max 74170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74170 Ave neighs/atom = 639.397 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782156 -215.25565 -215.25565 -9.7110368 92.788145 -68.300905 -53.62035 -215.25565 0 1782200 -215.25598 -215.25598 -0.42860246 2.510626 -1.7686252 -2.0278082 -215.25598 0 1782300 -215.25599 -215.25599 -0.94867387 -2.0058732 0.018007114 -0.85815551 -215.25599 0 1782400 -215.256 -215.256 0.41743709 0.97018596 0.16524491 0.11688041 -215.256 0 1782500 -215.256 -215.256 0.54685231 0.31718366 0.38256819 0.94080507 -215.256 0 1782600 -215.256 -215.256 -0.0089211096 0.058626872 0.055638787 -0.14102899 -215.256 0 1782700 -215.256 -215.256 -0.0011946882 -0.0022397836 0.0015871598 -0.0029314407 -215.256 0 1782800 -215.256 -215.256 -0.00075900131 0.0055113985 -0.0081157174 0.00032731492 -215.256 0 1782895 -215.256 -215.256 -6.2167685e-05 -0.00017575612 -0.00033016287 0.00031941593 -215.256 0 Loop time of 30.832 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.255646287 -215.256001393 -215.256001393 Force two-norm initial, final = 0.397152 1.75564e-06 Force max component initial, final = 0.288729 1.02762e-06 Final line search alpha, max atom move = 1 1.02762e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.204 | 28.204 | 28.204 | 0.0 | 91.48 Neigh | 0.96827 | 0.96827 | 0.96827 | 0.0 | 3.14 Comm | 0.53662 | 0.53662 | 0.53662 | 0.0 | 1.74 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.00 Modify | 0.0020487 | 0.0020487 | 0.0020487 | 0.0 | 0.01 Other | | 1.12 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74438 ave 74438 max 74438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74438 Ave neighs/atom = 641.707 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782895 -215.27203 -215.27203 -6.991035 89.260508 -73.330806 -36.902807 -215.27203 0 1782900 -215.27219 -215.27219 -28.096851 -39.362856 -35.920907 -9.00679 -215.27219 0 1783000 -215.27225 -215.27225 -0.19735551 -0.40229494 0.011296558 -0.20106815 -215.27225 0 1783100 -215.27225 -215.27225 -0.11381392 0.22420511 -0.42839418 -0.13725269 -215.27225 0 1783200 -215.27225 -215.27225 -0.0048741446 -0.0047902502 0.0077187171 -0.017550901 -215.27225 0 1783300 -215.27225 -215.27225 -0.0025991673 0.0017070196 -0.0045279194 -0.0049766022 -215.27225 0 1783400 -215.27225 -215.27225 -7.6827469e-07 7.4708989e-06 -5.5909721e-06 -4.1847509e-06 -215.27225 0 1783500 -215.27225 -215.27225 -1.4665725e-08 -2.6561068e-07 2.8951531e-07 -6.7901801e-08 -215.27225 0 1783600 -215.27225 -215.27225 -1.3476901e-09 -1.2504611e-09 -1.1418647e-09 -1.6507444e-09 -215.27225 0 1783625 -215.27225 -215.27225 6.8426021e-10 2.0013155e-09 -1.1301484e-10 1.6447999e-10 -215.27225 0 Loop time of 29.8656 on 1 procs for 730 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.27203205 -215.272253434 -215.272253434 Force two-norm initial, final = 0.378191 6.54578e-12 Force max component initial, final = 0.277735 6.22434e-12 Final line search alpha, max atom move = 1 6.22434e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.955 | 27.955 | 27.955 | 0.0 | 93.60 Neigh | 0.31301 | 0.31301 | 0.31301 | 0.0 | 1.05 Comm | 0.40195 | 0.40195 | 0.40195 | 0.0 | 1.35 Output | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.00 Modify | 0.022426 | 0.022426 | 0.022426 | 0.0 | 0.08 Other | | 1.173 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 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 : 1783625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783625 -215.27674 -215.27674 -1.6799549 80.717757 -75.417412 -10.34021 -215.27674 0 1783700 -215.27684 -215.27684 -0.015633879 -0.045256748 -0.13511862 0.13347374 -215.27684 0 1783800 -215.27684 -215.27684 -0.094588211 -0.048779419 0.178972 -0.41395721 -215.27684 0 1783900 -215.27684 -215.27684 0.028321235 0.073796715 -0.018028462 0.029195451 -215.27684 0 1784000 -215.27684 -215.27684 0.00045578762 -0.031257504 0.0053365325 0.027288334 -215.27684 0 1784100 -215.27684 -215.27684 -0.003155542 -0.0028840283 -0.0035700573 -0.0030125405 -215.27684 0 1784200 -215.27684 -215.27684 5.6418022e-05 -0.00010560705 0.00017476573 0.00010009538 -215.27684 0 1784300 -215.27684 -215.27684 3.5247241e-07 1.0987254e-06 2.499743e-07 -2.9128243e-07 -215.27684 0 1784400 -215.27684 -215.27684 4.3794416e-09 3.7690323e-09 3.9170951e-09 5.4521974e-09 -215.27684 0 1784405 -215.27684 -215.27684 -9.7771384e-09 -2.2665282e-08 -2.5447797e-08 1.8781663e-08 -215.27684 0 Loop time of 31.6406 on 1 procs for 780 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.276736281 -215.276839498 -215.276839498 Force two-norm initial, final = 0.345333 1.22728e-10 Force max component initial, final = 0.251143 7.9204e-11 Final line search alpha, max atom move = 1 7.9204e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.662 | 29.662 | 29.662 | 0.0 | 93.75 Neigh | 0.13832 | 0.13832 | 0.13832 | 0.0 | 0.44 Comm | 0.47452 | 0.47452 | 0.47452 | 0.0 | 1.50 Output | 0.020845 | 0.020845 | 0.020845 | 0.0 | 0.07 Modify | 0.022617 | 0.022617 | 0.022617 | 0.0 | 0.07 Other | | 1.323 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784405 -215.26639 -215.26639 4.2830826 64.661266 -74.944896 23.132878 -215.26639 0 1784500 -215.26652 -215.26652 -1.0514926 -0.64671252 -1.0978912 -1.4098741 -215.26652 0 1784600 -215.26652 -215.26652 0.021293117 -0.10240123 0.093148376 0.073132208 -215.26652 0 1784700 -215.26652 -215.26652 -0.28863116 -0.27707194 -0.31797655 -0.27084498 -215.26652 0 1784800 -215.26652 -215.26652 0.035697618 0.058583983 -0.027154329 0.0756632 -215.26652 0 1784900 -215.26652 -215.26652 -0.00056100588 -0.0035648301 0.0066551695 -0.0047733571 -215.26652 0 1785000 -215.26652 -215.26652 -8.857561e-05 9.1723481e-05 -0.00011478244 -0.00024266787 -215.26652 0 1785100 -215.26652 -215.26652 -2.87372e-06 -5.1382084e-06 -2.2570123e-06 -1.2259394e-06 -215.26652 0 1785200 -215.26652 -215.26652 -1.3709347e-09 1.75402e-09 1.5648987e-09 -7.4317229e-09 -215.26652 0 1785300 -215.26652 -215.26652 -7.8080057e-09 6.6404976e-09 -1.5503886e-08 -1.4560629e-08 -215.26652 0 1785311 -215.26652 -215.26652 1.0648986e-09 1.1940801e-09 8.1878231e-10 1.1818333e-09 -215.26652 0 Loop time of 36.7204 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.266394887 -215.266520584 -215.266520584 Force two-norm initial, final = 0.31676 1.30831e-11 Force max component initial, final = 0.233179 3.71421e-12 Final line search alpha, max atom move = 1 3.71421e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.458 | 34.458 | 34.458 | 0.0 | 93.84 Neigh | 0.13043 | 0.13043 | 0.13043 | 0.0 | 0.36 Comm | 0.56077 | 0.56077 | 0.56077 | 0.0 | 1.53 Output | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.00 Modify | 0.0024872 | 0.0024872 | 0.0024872 | 0.0 | 0.01 Other | | 1.568 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 1785311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785311 -215.23901 -215.23901 11.621815 43.670524 -71.322314 62.517233 -215.23901 0 1785400 -215.23941 -215.23941 2.728005 3.4394484 -0.045040474 4.7896069 -215.23941 0 1785500 -215.23941 -215.23941 0.0091087493 -0.17714892 0.1849359 0.01953927 -215.23941 0 1785600 -215.23941 -215.23941 0.11096843 0.1062455 0.29899046 -0.072330654 -215.23941 0 1785700 -215.23941 -215.23941 0.00092126121 -0.0040192088 0.006522808 0.00026018442 -215.23941 0 1785800 -215.23941 -215.23941 -0.00024005801 -0.0016836643 8.3661131e-05 0.00087982917 -215.23941 0 1785900 -215.23941 -215.23941 -3.2152187e-05 -1.421504e-05 -3.8473081e-05 -4.3768441e-05 -215.23941 0 1786000 -215.23941 -215.23941 -3.6366732e-07 2.2865966e-07 -7.7045108e-07 -5.4921053e-07 -215.23941 0 1786038 -215.23941 -215.23941 -1.0136764e-06 -1.211205e-06 -1.2256926e-06 -6.0413171e-07 -215.23941 0 Loop time of 30.0782 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.239008653 -215.239410595 -215.239410595 Force two-norm initial, final = 0.327766 6.42712e-09 Force max component initial, final = 0.221914 3.81503e-09 Final line search alpha, max atom move = 1 3.81503e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.903 | 27.903 | 27.903 | 0.0 | 92.77 Neigh | 0.72053 | 0.72053 | 0.72053 | 0.0 | 2.40 Comm | 0.42157 | 0.42157 | 0.42157 | 0.0 | 1.40 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.0019908 | 0.0019908 | 0.0019908 | 0.0 | 0.01 Other | | 1.031 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 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 : 1786038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786038 -215.19446 -215.19446 18.863588 19.286696 -65.490718 102.79479 -215.19446 0 1786100 -215.19536 -215.19536 1.4271341 5.7540206 -1.0053895 -0.46722882 -215.19536 0 1786200 -215.19541 -215.19541 0.08699925 0.55365709 0.060228487 -0.35288783 -215.19541 0 1786300 -215.19542 -215.19542 0.040005226 -0.19384687 0.040091315 0.27377123 -215.19542 0 1786400 -215.19542 -215.19542 -0.060804656 -0.11968372 -0.010956139 -0.05177411 -215.19542 0 1786500 -215.19542 -215.19542 -0.0018990887 -0.030359619 0.0077829605 0.016879393 -215.19542 0 1786600 -215.19542 -215.19542 -0.0043337969 -0.0096665559 -0.0044421784 0.0011073436 -215.19542 0 1786700 -215.19542 -215.19542 -0.00072831614 -0.0031982244 0.0047696239 -0.0037563479 -215.19542 0 1786800 -215.19542 -215.19542 0.0001238143 6.8719095e-06 0.00025493103 0.00010963997 -215.19542 0 1786900 -215.19542 -215.19542 3.438088e-07 5.6241426e-08 8.4800843e-07 1.2717655e-07 -215.19542 0 1787000 -215.19542 -215.19542 1.2519688e-08 1.1113855e-08 3.0985603e-08 -4.540393e-09 -215.19542 0 1787100 -215.19542 -215.19542 -5.4965745e-11 8.1715605e-11 -2.7741784e-10 3.0805001e-11 -215.19542 0 1787158 -215.19542 -215.19542 -2.0555406e-09 -3.4044872e-09 -1.4833759e-09 -1.2787586e-09 -215.19542 0 Loop time of 46.1411 on 1 procs for 1120 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.194461934 -215.195419045 -215.195419045 Force two-norm initial, final = 0.390406 1.2445e-11 Force max component initial, final = 0.31986 1.05941e-11 Final line search alpha, max atom move = 1 1.05941e-11 Iterations, force evaluations = 1120 2239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.527 | 42.527 | 42.527 | 0.0 | 92.17 Neigh | 0.88925 | 0.88925 | 0.88925 | 0.0 | 1.93 Comm | 0.78844 | 0.78844 | 0.78844 | 0.0 | 1.71 Output | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.00 Modify | 0.0029857 | 0.0029857 | 0.0029857 | 0.0 | 0.01 Other | | 1.932 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 77 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787158 -215.1346 -215.1346 25.983242 -5.2840871 -57.637749 140.87156 -215.1346 0 1787200 -215.1362 -215.1362 1.8867754 1.8667959 3.37528 0.41825033 -215.1362 0 1787300 -215.13629 -215.13629 -0.1777541 -0.21757259 -0.16712403 -0.14856568 -215.13629 0 1787400 -215.1363 -215.1363 0.12336493 0.036055215 0.15028275 0.18375683 -215.1363 0 1787500 -215.1363 -215.1363 0.26100316 0.35451261 0.35729261 0.071204261 -215.1363 0 1787600 -215.1363 -215.1363 -0.00066870636 -0.0018283045 0.00060410254 -0.00078191712 -215.1363 0 1787700 -215.1363 -215.1363 -0.0023541794 -0.0034322907 -0.0029242368 -0.00070601073 -215.1363 0 1787800 -215.1363 -215.1363 0.00048779917 0.0018057957 4.619994e-05 -0.00038859816 -215.1363 0 1787900 -215.1363 -215.1363 -0.0001234991 0.0036918766 -0.0020297739 -0.0020326 -215.1363 0 1788000 -215.1363 -215.1363 1.9772372e-09 3.2184075e-08 3.399255e-08 -6.0244913e-08 -215.1363 0 1788095 -215.1363 -215.1363 -7.2700225e-09 -4.5055052e-09 -1.1923048e-08 -5.3815147e-09 -215.1363 0 Loop time of 38.7764 on 1 procs for 937 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.134596907 -215.136295754 -215.136295754 Force two-norm initial, final = 0.48351 4.80452e-11 Force max component initial, final = 0.438393 3.7117e-11 Final line search alpha, max atom move = 1 3.7117e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.967 | 35.967 | 35.967 | 0.0 | 92.75 Neigh | 0.87975 | 0.87975 | 0.87975 | 0.0 | 2.27 Comm | 0.78477 | 0.78477 | 0.78477 | 0.0 | 2.02 Output | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.00 Modify | 0.0024977 | 0.0024977 | 0.0024977 | 0.0 | 0.01 Other | | 1.142 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788095 -215.06281 -215.06281 32.023548 -28.651799 -48.996006 173.71845 -215.06281 0 1788100 -215.06438 -215.06438 -14.066077 -28.388756 -2.3905284 -11.418947 -215.06438 0 1788200 -215.06525 -215.06525 9.4114991 8.0796436 10.634051 9.5208027 -215.06525 0 1788300 -215.06526 -215.06526 0.48268292 0.44215574 -0.079586997 1.08548 -215.06526 0 1788400 -215.06526 -215.06526 0.052352754 -0.087245728 -0.0022402327 0.24654422 -215.06526 0 1788500 -215.06527 -215.06527 -0.13822784 0.061470964 -0.079433576 -0.39672091 -215.06527 0 1788600 -215.06527 -215.06527 0.060489299 0.056567928 0.10910046 0.015799509 -215.06527 0 1788700 -215.06527 -215.06527 0.05597302 -0.0052251697 0.0070700172 0.16607421 -215.06527 0 1788800 -215.06527 -215.06527 0.018800939 0.030131646 0.019893587 0.0063775859 -215.06527 0 1788900 -215.06527 -215.06527 0.00079374568 0.00084491301 -7.3765447e-07 0.0015370617 -215.06527 0 1789000 -215.06527 -215.06527 0.00091922493 0.0014164201 0.00046539708 0.00087585763 -215.06527 0 1789100 -215.06527 -215.06527 -0.00062250388 -6.2891477e-05 -0.00076462254 -0.0010399976 -215.06527 0 1789150 -215.06527 -215.06527 -3.0452499e-05 -0.0025208605 0.0026030858 -0.00017358283 -215.06527 0 Loop time of 44.2915 on 1 procs for 1055 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 = -215.062808886 -215.065265168 -215.065265168 Force two-norm initial, final = 0.580555 1.13947e-05 Force max component initial, final = 0.5407 8.10467e-06 Final line search alpha, max atom move = 1 8.10467e-06 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.256 | 40.256 | 40.256 | 0.0 | 90.89 Neigh | 1.1993 | 1.1993 | 1.1993 | 0.0 | 2.71 Comm | 0.92496 | 0.92496 | 0.92496 | 0.0 | 2.09 Output | 0.016983 | 0.016983 | 0.016983 | 0.0 | 0.04 Modify | 0.023219 | 0.023219 | 0.023219 | 0.0 | 0.05 Other | | 1.871 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 95 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1789150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789150 -214.98337 -214.98337 35.680605 -48.381968 -40.622929 196.04671 -214.98337 0 1789200 -214.98625 -214.98625 3.4621728 7.2687902 2.2707649 0.84696336 -214.98625 0 1789300 -214.9864 -214.9864 -1.8636365 -0.5815641 -4.1949287 -0.81441671 -214.9864 0 1789400 -214.9864 -214.9864 -0.10438902 0.13024583 -0.40640793 -0.037004959 -214.9864 0 1789500 -214.9864 -214.9864 -0.0004793389 -0.00099928625 -4.4087223e-05 -0.00039464323 -214.9864 0 1789521 -214.9864 -214.9864 -0.00030416705 -0.00032268097 -0.00024459125 -0.00034522894 -214.9864 0 Loop time of 16.8921 on 1 procs for 371 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 = -214.98336768 -214.986396194 -214.986396194 Force two-norm initial, final = 0.65428 5.7707e-06 Force max component initial, final = 0.610324 1.28857e-06 Final line search alpha, max atom move = 1 1.28857e-06 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.003 | 15.003 | 15.003 | 0.0 | 88.82 Neigh | 0.90323 | 0.90323 | 0.90323 | 0.0 | 5.35 Comm | 0.27527 | 0.27527 | 0.27527 | 0.0 | 1.63 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.01 Other | | 0.7091 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1789521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789521 -214.90067 -214.90067 37.709781 -62.683148 -32.718104 208.53059 -214.90067 0 1789600 -214.90385 -214.90385 -6.2883035 -6.5260875 -4.3497372 -7.9890858 -214.90385 0 1789700 -214.90395 -214.90395 -2.3082729 -2.2585407 -2.8515407 -1.8147372 -214.90395 0 1789800 -214.90398 -214.90398 -0.041642103 0.0083691843 -0.045769662 -0.087525831 -214.90398 0 1789900 -214.90398 -214.90398 -0.01037776 -0.0065268884 -0.011307932 -0.01329846 -214.90398 0 1790000 -214.90398 -214.90398 -0.0028980149 0.005639476 -0.017938003 0.0036044825 -214.90398 0 1790100 -214.90398 -214.90398 -1.5399408e-05 -0.00016520542 7.059136e-05 4.8415837e-05 -214.90398 0 1790200 -214.90398 -214.90398 -0.00019213667 -0.00027009496 -0.00018167763 -0.00012463742 -214.90398 0 1790300 -214.90398 -214.90398 3.3308044e-08 6.0514102e-07 -7.7113919e-07 2.6592231e-07 -214.90398 0 1790318 -214.90398 -214.90398 9.0431343e-10 1.8619307e-09 3.5994678e-09 -2.7484582e-09 -214.90398 0 Loop time of 37.3747 on 1 procs for 797 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 = -214.900674492 -214.903983778 -214.903983778 Force two-norm initial, final = 0.699187 2.09393e-11 Force max component initial, final = 0.649344 1.12113e-11 Final line search alpha, max atom move = 1 1.12113e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.069 | 32.069 | 32.069 | 0.0 | 85.80 Neigh | 3.1467 | 3.1467 | 3.1467 | 0.0 | 8.42 Comm | 0.58982 | 0.58982 | 0.58982 | 0.0 | 1.58 Output | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.00 Modify | 0.0023098 | 0.0023098 | 0.0023098 | 0.0 | 0.01 Other | | 1.566 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75038 ave 75038 max 75038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75038 Ave neighs/atom = 646.879 Neighbor list builds = 236 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790318 -214.81878 -214.81878 37.4596 -71.836972 -25.899676 210.11545 -214.81878 0 1790400 -214.82198 -214.82198 -6.3647703 0.26954565 -7.6356902 -11.728166 -214.82198 0 1790500 -214.82204 -214.82204 -0.10711955 0.18889832 -0.13839272 -0.37186423 -214.82204 0 1790600 -214.82204 -214.82204 0.10014878 -0.23904447 0.069114383 0.47037642 -214.82204 0 1790700 -214.82204 -214.82204 0.27883893 -0.31475768 0.79623151 0.35504295 -214.82204 0 1790800 -214.82204 -214.82204 -0.13318205 0.052041387 -0.33693463 -0.1146529 -214.82204 0 1790900 -214.82204 -214.82204 0.026779145 0.0065650443 -0.011866519 0.085638909 -214.82204 0 1790940 -214.82204 -214.82204 0.015646886 0.018686679 0.017302139 0.010951839 -214.82204 0 Loop time of 28.083 on 1 procs for 622 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 = -214.818775571 -214.82203874 -214.82203874 Force two-norm initial, final = 0.709647 9.47987e-05 Force max component initial, final = 0.654452 5.82355e-05 Final line search alpha, max atom move = 1 5.82355e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.355 | 25.355 | 25.355 | 0.0 | 90.29 Neigh | 1.3813 | 1.3813 | 1.3813 | 0.0 | 4.92 Comm | 0.40603 | 0.40603 | 0.40603 | 0.0 | 1.45 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.0017247 | 0.0017247 | 0.0017247 | 0.0 | 0.01 Other | | 0.9383 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75018 ave 75018 max 75018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75018 Ave neighs/atom = 646.707 Neighbor list builds = 105 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790940 -214.74107 -214.74107 35.954555 -74.935918 -19.931801 202.73138 -214.74107 0 1791000 -214.74391 -214.74391 -2.9601947 1.9992825 -8.7752865 -2.1045801 -214.74391 0 1791100 -214.74402 -214.74402 0.011087861 -0.045526646 0.36378036 -0.28499013 -214.74402 0 1791200 -214.74403 -214.74403 0.2459205 0.42305062 0.31745969 -0.0027488037 -214.74403 0 1791300 -214.74403 -214.74403 0.16684562 0.39438318 0.2087337 -0.10258003 -214.74403 0 1791400 -214.74403 -214.74403 -0.0014385176 -0.0017411834 -0.0015261975 -0.0010481719 -214.74403 0 1791500 -214.74403 -214.74403 -0.00011709995 4.0110424e-05 -0.00045704847 6.5638187e-05 -214.74403 0 1791600 -214.74403 -214.74403 -3.0811208e-06 1.3976026e-06 9.4322e-06 -2.0073165e-05 -214.74403 0 1791700 -214.74403 -214.74403 -1.3258606e-07 9.1665157e-08 2.3074141e-06 -2.7968374e-06 -214.74403 0 1791729 -214.74403 -214.74403 2.0444804e-07 -1.5487959e-06 3.0961862e-06 -9.3404615e-07 -214.74403 0 Loop time of 35.1725 on 1 procs for 789 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 = -214.741073742 -214.744027973 -214.744027973 Force two-norm initial, final = 0.688764 1.20195e-08 Force max component initial, final = 0.631623 9.6484e-09 Final line search alpha, max atom move = 1 9.6484e-09 Iterations, force evaluations = 789 1577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.052 | 32.052 | 32.052 | 0.0 | 91.13 Neigh | 1.2908 | 1.2908 | 1.2908 | 0.0 | 3.67 Comm | 0.57593 | 0.57593 | 0.57593 | 0.0 | 1.64 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.00 Modify | 0.0023177 | 0.0023177 | 0.0023177 | 0.0 | 0.01 Other | | 1.251 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 Neighbor list builds = 108 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791729 -214.6703 -214.6703 33.002887 -72.801461 -14.929717 186.73984 -214.6703 0 1791800 -214.67269 -214.67269 -0.90122948 -3.5666194 -1.1174428 1.9803738 -214.67269 0 1791900 -214.67275 -214.67275 0.22626051 1.3132479 0.257476 -0.89194236 -214.67275 0 1792000 -214.67276 -214.67276 0.56957707 1.0304158 0.32274812 0.35556726 -214.67276 0 1792100 -214.67276 -214.67276 0.30085065 0.44810452 0.04812293 0.40632449 -214.67276 0 1792200 -214.67276 -214.67276 0.19602607 0.2139655 0.32950079 0.044611931 -214.67276 0 1792300 -214.67276 -214.67276 0.17608203 0.17890138 0.042586883 0.30675781 -214.67276 0 1792400 -214.67276 -214.67276 0.10877528 0.11754612 0.16623604 0.042543676 -214.67276 0 1792500 -214.67276 -214.67276 -0.022333566 -0.028053469 -0.01364232 -0.025304907 -214.67276 0 1792600 -214.67276 -214.67276 0.00059122372 -0.00079562666 -0.0015659629 0.0041352607 -214.67276 0 1792700 -214.67276 -214.67276 3.3091828e-06 1.7762901e-05 2.6142557e-06 -1.0449608e-05 -214.67276 0 1792800 -214.67276 -214.67276 -1.2842932e-05 -1.2590123e-05 -1.3533747e-05 -1.2404926e-05 -214.67276 0 1792818 -214.67276 -214.67276 3.4939814e-07 3.5000703e-06 -1.8278596e-06 -6.2401632e-07 -214.67276 0 Loop time of 48.1921 on 1 procs for 1089 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 = -214.670299139 -214.672760474 -214.672760474 Force two-norm initial, final = 0.637667 1.31418e-08 Force max component initial, final = 0.581955 1.0913e-08 Final line search alpha, max atom move = 1 1.0913e-08 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.02 | 44.02 | 44.02 | 0.0 | 91.34 Neigh | 1.3252 | 1.3252 | 1.3252 | 0.0 | 2.75 Comm | 0.88795 | 0.88795 | 0.88795 | 0.0 | 1.84 Output | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.00 Modify | 0.0034504 | 0.0034504 | 0.0034504 | 0.0 | 0.01 Other | | 1.955 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792818 -214.60855 -214.60855 28.973526 -66.98288 -10.833164 164.73662 -214.60855 0 1792900 -214.61039 -214.61039 -1.8990485 -0.88396031 2.3065619 -7.1197469 -214.61039 0 1793000 -214.61043 -214.61043 -0.58885092 -0.77114437 -1.0006482 0.0052398324 -214.61043 0 1793100 -214.61043 -214.61043 0.075542463 -0.27744779 0.62506699 -0.1209918 -214.61043 0 1793200 -214.61043 -214.61043 0.010622809 0.7936158 -0.31707204 -0.44467533 -214.61043 0 1793300 -214.61043 -214.61043 0.029782954 0.018519359 0.041725104 0.029104398 -214.61043 0 1793400 -214.61043 -214.61043 0.00017698279 -3.788885e-05 -0.00027536125 0.00084419848 -214.61043 0 1793500 -214.61043 -214.61043 -2.0278414e-05 -2.4577583e-05 -4.0446185e-05 4.1885279e-06 -214.61043 0 1793600 -214.61043 -214.61043 -4.1075925e-08 2.9522166e-07 -2.5129497e-07 -1.6715446e-07 -214.61043 0 1793675 -214.61043 -214.61043 5.0526035e-10 6.6621506e-09 6.4446695e-10 -5.7908365e-09 -214.61043 0 Loop time of 38.1113 on 1 procs for 857 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.608548995 -214.610431404 -214.610431404 Force two-norm initial, final = 0.565143 4.26008e-11 Force max component initial, final = 0.513513 2.07763e-11 Final line search alpha, max atom move = 1 2.07763e-11 Iterations, force evaluations = 857 1713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.049 | 35.049 | 35.049 | 0.0 | 91.97 Neigh | 1.1223 | 1.1223 | 1.1223 | 0.0 | 2.94 Comm | 0.51844 | 0.51844 | 0.51844 | 0.0 | 1.36 Output | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.00 Modify | 0.0026352 | 0.0026352 | 0.0026352 | 0.0 | 0.01 Other | | 1.418 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793675 -214.55739 -214.55739 24.147813 -57.198444 -7.9296118 137.57149 -214.55739 0 1793700 -214.55857 -214.55857 3.3557788 -2.7936743 3.6369529 9.2240577 -214.55857 0 1793800 -214.55868 -214.55868 0.86337409 0.1419245 1.0456303 1.4025675 -214.55868 0 1793900 -214.55869 -214.55869 -0.0142459 0.064530012 -0.1215105 0.01424279 -214.55869 0 1794000 -214.55869 -214.55869 -0.11881705 -0.11797248 -0.22359492 -0.014883742 -214.55869 0 1794100 -214.55869 -214.55869 0.023453554 0.03493814 -0.0048452392 0.04026776 -214.55869 0 1794200 -214.55869 -214.55869 -0.00059302008 0.00043423705 1.9812654e-06 -0.0022152786 -214.55869 0 1794300 -214.55869 -214.55869 -0.00014174671 -7.3633552e-05 -0.00030811222 -4.3494361e-05 -214.55869 0 1794400 -214.55869 -214.55869 -2.003257e-06 -2.3311493e-06 -1.7018716e-06 -1.9767502e-06 -214.55869 0 1794500 -214.55869 -214.55869 -7.9004646e-08 -2.5209627e-08 -1.6550754e-07 -4.6296769e-08 -214.55869 0 1794600 -214.55869 -214.55869 -3.8766201e-09 -2.1811448e-10 -5.0176054e-09 -6.3941405e-09 -214.55869 0 1794622 -214.55869 -214.55869 -1.1217896e-09 -1.353667e-09 -1.3107778e-09 -7.009242e-10 -214.55869 0 Loop time of 41.1837 on 1 procs for 947 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 = -214.557392504 -214.558688807 -214.558688807 Force two-norm initial, final = 0.473226 9.79074e-12 Force max component initial, final = 0.428933 4.22213e-12 Final line search alpha, max atom move = 1 4.22213e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.077 | 38.077 | 38.077 | 0.0 | 92.46 Neigh | 0.99468 | 0.99468 | 0.99468 | 0.0 | 2.42 Comm | 0.56969 | 0.56969 | 0.56969 | 0.0 | 1.38 Output | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.00 Modify | 0.0027671 | 0.0027671 | 0.0027671 | 0.0 | 0.01 Other | | 1.539 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794622 -214.51791 -214.51791 18.892244 -45.444126 -5.1731457 107.294 -214.51791 0 1794700 -214.51868 -214.51868 0.59448599 0.98098077 0.3664681 0.43600909 -214.51868 0 1794800 -214.51869 -214.51869 0.1065754 0.11801468 0.18896889 0.012742643 -214.51869 0 1794900 -214.51869 -214.51869 0.11936006 0.13524416 0.14194352 0.080892506 -214.51869 0 1795000 -214.51869 -214.51869 0.032568726 0.041462175 0.033711311 0.022532693 -214.51869 0 1795100 -214.51869 -214.51869 0.0027758828 0.0015298634 -0.0068792565 0.013677042 -214.51869 0 1795200 -214.51869 -214.51869 0.00011951338 0.00029458466 2.0399016e-05 4.355648e-05 -214.51869 0 1795201 -214.51869 -214.51869 -0.00022227396 -0.00021913844 -0.00099894307 0.00055125964 -214.51869 0 Loop time of 25.1862 on 1 procs for 579 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 = -214.517913758 -214.518691168 -214.518691168 Force two-norm initial, final = 0.369863 3.70292e-06 Force max component initial, final = 0.334595 3.11551e-06 Final line search alpha, max atom move = 1 3.11551e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.137 | 23.137 | 23.137 | 0.0 | 91.86 Neigh | 0.50598 | 0.50598 | 0.50598 | 0.0 | 2.01 Comm | 0.34928 | 0.34928 | 0.34928 | 0.0 | 1.39 Output | 0.021125 | 0.021125 | 0.021125 | 0.0 | 0.08 Modify | 0.0015893 | 0.0015893 | 0.0015893 | 0.0 | 0.01 Other | | 1.172 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74678 ave 74678 max 74678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74678 Ave neighs/atom = 643.776 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 : 1795201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795201 -214.49087 -214.49087 12.440945 -31.759401 -3.5760483 72.658285 -214.49087 0 1795300 -214.49123 -214.49123 -0.8920168 -2.0282096 0.29431676 -0.94215758 -214.49123 0 1795400 -214.49123 -214.49123 -0.084452067 -0.086520015 -0.069695869 -0.097140317 -214.49123 0 1795500 -214.49123 -214.49123 -0.12487989 -0.026819541 -0.21206518 -0.13575494 -214.49123 0 1795575 -214.49123 -214.49123 0.0027565237 0.004355327 0.00056336592 0.0033508782 -214.49123 0 Loop time of 16.5651 on 1 procs for 374 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 = -214.490868841 -214.491234391 -214.491234391 Force two-norm initial, final = 0.251821 2.80638e-05 Force max component initial, final = 0.226619 1.35867e-05 Final line search alpha, max atom move = 1 1.35867e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.214 | 15.214 | 15.214 | 0.0 | 91.84 Neigh | 0.49101 | 0.49101 | 0.49101 | 0.0 | 2.96 Comm | 0.3098 | 0.3098 | 0.3098 | 0.0 | 1.87 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.01 Other | | 0.5495 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74650 ave 74650 max 74650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74650 Ave neighs/atom = 643.534 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 : 1795575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795575 -214.47672 -214.47672 7.0867835 -16.368507 -1.4712793 39.100137 -214.47672 0 1795600 -214.47681 -214.47681 -3.3429183 -1.6731367 -5.5326618 -2.8229565 -214.47681 0 1795700 -214.47682 -214.47682 0.14726488 -0.17951405 0.063725042 0.55758363 -214.47682 0 1795800 -214.47682 -214.47682 -0.049211252 -0.075235409 -0.052871824 -0.019526524 -214.47682 0 1795900 -214.47682 -214.47682 -0.00013464465 -6.4327737e-05 -0.00013128185 -0.00020832435 -214.47682 0 1796000 -214.47682 -214.47682 1.8608729e-07 1.6949187e-05 1.896575e-05 -3.5356675e-05 -214.47682 0 1796100 -214.47682 -214.47682 2.3381407e-07 2.8575243e-07 2.0959292e-07 2.0609687e-07 -214.47682 0 1796200 -214.47682 -214.47682 6.8289095e-09 -1.5026489e-08 3.4665946e-08 8.4727098e-10 -214.47682 0 1796274 -214.47682 -214.47682 4.3092996e-09 -3.4873092e-09 1.9278317e-09 1.4487376e-08 -214.47682 0 Loop time of 30.1816 on 1 procs for 699 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 = -214.476716413 -214.4768234 -214.4768234 Force two-norm initial, final = 0.134583 4.69941e-11 Force max component initial, final = 0.121965 4.51891e-11 Final line search alpha, max atom move = 1 4.51891e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.856 | 27.856 | 27.856 | 0.0 | 92.30 Neigh | 0.41981 | 0.41981 | 0.41981 | 0.0 | 1.39 Comm | 0.56352 | 0.56352 | 0.56352 | 0.0 | 1.87 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.0018878 | 0.0018878 | 0.0018878 | 0.0 | 0.01 Other | | 1.34 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74606 ave 74606 max 74606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74606 Ave neighs/atom = 643.155 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 : 1796274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796274 -214.47569 -214.47569 0.43308526 -1.51867 -0.094758967 2.9126848 -214.47569 0 1796300 -214.47569 -214.47569 0.022696392 -0.19574943 0.14320867 0.12062993 -214.47569 0 1796400 -214.47569 -214.47569 0.063496659 0.50611993 0.0077796849 -0.32340964 -214.47569 0 1796500 -214.47569 -214.47569 -0.064766755 -0.14245225 -0.082792583 0.030944569 -214.47569 0 1796600 -214.47569 -214.47569 -0.034083946 -0.077627985 0.037250163 -0.061874016 -214.47569 0 1796700 -214.47569 -214.47569 0.0031468061 0.0034719101 0.003281911 0.0026865972 -214.47569 0 1796800 -214.47569 -214.47569 0.0012930524 0.0031139142 0.0038008293 -0.0030355864 -214.47569 0 1796806 -214.47569 -214.47569 0.0052862619 0.0049558249 0.0052325198 0.0056704409 -214.47569 0 Loop time of 22.6755 on 1 procs for 532 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 = -214.47568747 -214.475694748 -214.475694748 Force two-norm initial, final = 0.0121029 2.87055e-05 Force max component initial, final = 0.00908603 1.76887e-05 Final line search alpha, max atom move = 1 1.76887e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.307 | 21.307 | 21.307 | 0.0 | 93.97 Neigh | 0.02431 | 0.02431 | 0.02431 | 0.0 | 0.11 Comm | 0.31112 | 0.31112 | 0.31112 | 0.0 | 1.37 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.0014999 | 0.0014999 | 0.0014999 | 0.0 | 0.01 Other | | 1.031 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74622 ave 74622 max 74622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74622 Ave neighs/atom = 643.293 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 : 1796806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796806 -214.48779 -214.48779 -5.6438897 13.868434 1.4516581 -32.251761 -214.48779 0 1796900 -214.48787 -214.48787 0.89015958 0.25346116 0.58688569 1.8301319 -214.48787 0 1797000 -214.48787 -214.48787 0.05205555 0.0095212849 0.12097718 0.025668187 -214.48787 0 1797100 -214.48787 -214.48787 0.031827496 0.075769091 -0.0032083057 0.022921702 -214.48787 0 1797200 -214.48787 -214.48787 -0.0082117999 -0.0016138893 -0.016573349 -0.0064481616 -214.48787 0 1797300 -214.48787 -214.48787 1.1726354e-05 3.6943151e-05 9.683584e-05 -9.8599929e-05 -214.48787 0 1797400 -214.48787 -214.48787 5.6388426e-05 9.1761863e-05 7.7668399e-05 -2.6498464e-07 -214.48787 0 1797500 -214.48787 -214.48787 6.4025567e-07 9.5633947e-07 3.6144716e-06 -2.6500441e-06 -214.48787 0 1797512 -214.48787 -214.48787 -5.7875256e-10 -1.4190372e-09 -4.2967561e-09 3.9795357e-09 -214.48787 0 Loop time of 30.3225 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 = -214.487793887 -214.487870985 -214.487870985 Force two-norm initial, final = 0.11157 6.48261e-10 Force max component initial, final = 0.100609 1.37558e-10 Final line search alpha, max atom move = 0.5 6.87791e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.199 | 28.199 | 28.199 | 0.0 | 93.00 Neigh | 0.26552 | 0.26552 | 0.26552 | 0.0 | 0.88 Comm | 0.50917 | 0.50917 | 0.50917 | 0.0 | 1.68 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00 Modify | 0.00195 | 0.00195 | 0.00195 | 0.0 | 0.01 Other | | 1.346 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74610 ave 74610 max 74610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74610 Ave neighs/atom = 643.19 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 : 1797512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797512 -214.51285 -214.51285 -11.666463 27.972181 2.9940579 -65.965627 -214.51285 0 1797600 -214.51315 -214.51315 -0.62043309 0.038197729 -1.0679567 -0.83154032 -214.51315 0 1797700 -214.51316 -214.51316 0.00059200475 0.013396869 0.026288568 -0.037909423 -214.51316 0 1797800 -214.51316 -214.51316 0.0021480071 0.021914634 0.00088547482 -0.016356087 -214.51316 0 1797900 -214.51316 -214.51316 -0.0001985784 0.0081631007 0.0011568371 -0.009915673 -214.51316 0 1798000 -214.51316 -214.51316 -3.0053185e-07 5.186351e-06 -7.1408409e-06 1.0528943e-06 -214.51316 0 1798085 -214.51316 -214.51316 1.1228331e-07 4.8270006e-09 3.5453742e-08 2.965692e-07 -214.51316 0 Loop time of 25.1173 on 1 procs for 573 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 = -214.512854553 -214.51316158 -214.51316158 Force two-norm initial, final = 0.227508 9.43043e-10 Force max component initial, final = 0.205769 9.25144e-10 Final line search alpha, max atom move = 1 9.25144e-10 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.891 | 22.891 | 22.891 | 0.0 | 91.13 Neigh | 0.64689 | 0.64689 | 0.64689 | 0.0 | 2.58 Comm | 0.5145 | 0.5145 | 0.5145 | 0.0 | 2.05 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.0018783 | 0.0018783 | 0.0018783 | 0.0 | 0.01 Other | | 1.063 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74638 ave 74638 max 74638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74638 Ave neighs/atom = 643.431 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1798085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798085 -214.55042 -214.55042 -17.263512 41.569047 4.991907 -98.351491 -214.55042 0 1798100 -214.55097 -214.55097 -0.13473184 18.929618 -3.121794 -16.21202 -214.55097 0 1798200 -214.55109 -214.55109 -1.2615168 -0.16058421 -2.6517858 -0.97218036 -214.55109 0 1798300 -214.5511 -214.5511 -0.11951928 0.71194219 -0.60167376 -0.46882627 -214.5511 0 1798400 -214.5511 -214.5511 -0.017431406 -0.12236226 0.07012571 -5.7667446e-05 -214.5511 0 1798500 -214.5511 -214.5511 0.016699575 0.013655934 0.019090456 0.017352335 -214.5511 0 1798600 -214.5511 -214.5511 0.0003153064 8.1625322e-05 -0.00047526089 0.0013395548 -214.5511 0 1798700 -214.5511 -214.5511 -0.00018329714 -0.0001051384 -0.0001554734 -0.00028927963 -214.5511 0 1798800 -214.5511 -214.5511 -1.3220617e-05 -2.9737828e-05 -2.8033491e-05 1.8109466e-05 -214.5511 0 1798900 -214.5511 -214.5511 -1.3939241e-06 -2.8234518e-07 -2.5731909e-06 -1.3262361e-06 -214.5511 0 1799000 -214.5511 -214.5511 2.9671796e-07 2.2532003e-07 3.1312299e-07 3.5171085e-07 -214.5511 0 1799100 -214.5511 -214.5511 6.9643854e-09 -1.8823511e-08 -3.2313378e-09 4.2948005e-08 -214.5511 0 1799115 -214.5511 -214.5511 -3.0461198e-08 -5.1670891e-08 -3.7488115e-08 -2.2245894e-09 -214.5511 0 Loop time of 45.183 on 1 procs for 1030 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 = -214.550421381 -214.551102347 -214.551102347 Force two-norm initial, final = 0.339001 2.196e-10 Force max component initial, final = 0.306761 1.6112e-10 Final line search alpha, max atom move = 1 1.6112e-10 Iterations, force evaluations = 1030 2059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.556 | 41.556 | 41.556 | 0.0 | 91.97 Neigh | 1.0873 | 1.0873 | 1.0873 | 0.0 | 2.41 Comm | 0.76064 | 0.76064 | 0.76064 | 0.0 | 1.68 Output | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.00 Modify | 0.0031297 | 0.0031297 | 0.0031297 | 0.0 | 0.01 Other | | 1.775 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74682 ave 74682 max 74682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74682 Ave neighs/atom = 643.81 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799115 -214.59979 -214.59979 -22.471669 52.796077 7.3400934 -127.55118 -214.59979 0 1799200 -214.60095 -214.60095 0.95439759 0.22431465 4.2841981 -1.64532 -214.60095 0 1799300 -214.60096 -214.60096 0.45096531 0.28365122 0.49750731 0.57173739 -214.60096 0 1799400 -214.60096 -214.60096 -0.00068310492 -0.00077153547 0.0034212872 -0.0046990665 -214.60096 0 1799500 -214.60096 -214.60096 0.00010475829 -0.00062373898 0.0016676469 -0.00072963306 -214.60096 0 1799600 -214.60096 -214.60096 4.4044612e-05 0.00011990072 0.00013140098 -0.00011916786 -214.60096 0 1799619 -214.60096 -214.60096 -4.3064827e-07 3.3143144e-08 -7.072679e-07 -6.1782004e-07 -214.60096 0 Loop time of 22.314 on 1 procs for 504 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 = -214.599793598 -214.600961048 -214.600961048 Force two-norm initial, final = 0.438449 1.37486e-08 Force max component initial, final = 0.397778 2.33793e-09 Final line search alpha, max atom move = 1 2.33793e-09 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.117 | 20.117 | 20.117 | 0.0 | 90.15 Neigh | 0.90157 | 0.90157 | 0.90157 | 0.0 | 4.04 Comm | 0.32047 | 0.32047 | 0.32047 | 0.0 | 1.44 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.0014129 | 0.0014129 | 0.0014129 | 0.0 | 0.01 Other | | 0.9733 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 67 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799619 -214.65993 -214.65993 -26.665076 61.946875 10.608886 -152.55099 -214.65993 0 1799700 -214.66161 -214.66161 -0.82455551 0.11965492 -1.0595178 -1.5338037 -214.66161 0 1799800 -214.66162 -214.66162 -0.5017747 0.20520772 -0.92617564 -0.78435619 -214.66162 0 1799900 -214.66163 -214.66163 -0.60038368 -0.46252122 -0.95535878 -0.38327104 -214.66163 0 1800000 -214.66164 -214.66164 0.32719054 0.48663247 0.12800152 0.36693762 -214.66164 0 1800100 -214.66164 -214.66164 -0.06067171 -0.017441784 -0.083259893 -0.081313452 -214.66164 0 1800200 -214.66164 -214.66164 0.015878015 0.053934029 0.0022514352 -0.0085514195 -214.66164 0 1800300 -214.66164 -214.66164 -0.0013322848 0.0045203904 -0.0044035414 -0.0041137033 -214.66164 0 1800400 -214.66164 -214.66164 9.3795556e-09 9.9253124e-07 2.7722733e-07 -1.2416199e-06 -214.66164 0 1800417 -214.66164 -214.66164 -3.0312667e-08 -2.4050211e-07 -1.1086278e-07 2.6042689e-07 -214.66164 0 Loop time of 34.9213 on 1 procs for 798 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 = -214.659926762 -214.661636999 -214.661636999 Force two-norm initial, final = 0.523365 2.13246e-08 Force max component initial, final = 0.475652 4.78569e-09 Final line search alpha, max atom move = 0.5 2.39284e-09 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.8 | 31.8 | 31.8 | 0.0 | 91.06 Neigh | 0.77052 | 0.77052 | 0.77052 | 0.0 | 2.21 Comm | 0.70355 | 0.70355 | 0.70355 | 0.0 | 2.01 Output | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.00 Modify | 0.0023057 | 0.0023057 | 0.0023057 | 0.0 | 0.01 Other | | 1.644 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800417 -214.72931 -214.72931 -30.862073 68.124397 13.530701 -174.24132 -214.72931 0 1800500 -214.73151 -214.73151 -2.2039626 -2.2938495 0.88196005 -5.1999983 -214.73151 0 1800600 -214.73157 -214.73157 0.20061936 0.36790498 0.18560784 0.048345272 -214.73157 0 1800700 -214.73157 -214.73157 -0.22206695 -0.21562537 -0.15597768 -0.29459779 -214.73157 0 1800800 -214.73157 -214.73157 0.038402685 0.033897639 0.090191494 -0.0088810782 -214.73157 0 1800900 -214.73157 -214.73157 -0.00012715983 0.01579798 -0.011715032 -0.0044644274 -214.73157 0 1800993 -214.73157 -214.73157 0.0016148555 0.01361964 -0.0041305825 -0.0046444913 -214.73157 0 Loop time of 25.9576 on 1 procs for 576 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 = -214.729306736 -214.731573539 -214.731573539 Force two-norm initial, final = 0.594986 4.70522e-05 Force max component initial, final = 0.543163 4.24359e-05 Final line search alpha, max atom move = 1 4.24359e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.121 | 23.121 | 23.121 | 0.0 | 89.07 Neigh | 1.301 | 1.301 | 1.301 | 0.0 | 5.01 Comm | 0.47335 | 0.47335 | 0.47335 | 0.0 | 1.82 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.0017273 | 0.0017273 | 0.0017273 | 0.0 | 0.01 Other | | 1.06 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74930 ave 74930 max 74930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74930 Ave neighs/atom = 645.948 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800993 -214.80592 -214.80592 -33.542032 70.132105 17.947362 -188.70556 -214.80592 0 1801000 -214.80771 -214.80771 9.3957074 0.91856417 7.9814701 19.287088 -214.80771 0 1801100 -214.80864 -214.80864 1.200362 0.67427577 2.055032 0.87177828 -214.80864 0 1801200 -214.80865 -214.80865 -0.13244226 -0.6213794 0.13741249 0.086640113 -214.80865 0 1801300 -214.80867 -214.80867 0.040820491 0.01664985 0.045840578 0.059971045 -214.80867 0 1801400 -214.80867 -214.80867 0.00094699052 -0.0011413957 0.0029963579 0.0009860093 -214.80867 0 1801472 -214.80867 -214.80867 0.00048560698 0.00027998871 0.00031936961 0.00085746261 -214.80867 0 Loop time of 21.9443 on 1 procs for 479 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 = -214.805921823 -214.808665273 -214.808665273 Force two-norm initial, final = 0.641292 3.92634e-06 Force max component initial, final = 0.588107 2.67286e-06 Final line search alpha, max atom move = 1 2.67286e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.314 | 19.314 | 19.314 | 0.0 | 88.01 Neigh | 1.3769 | 1.3769 | 1.3769 | 0.0 | 6.27 Comm | 0.44789 | 0.44789 | 0.44789 | 0.0 | 2.04 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.038021 | 0.038021 | 0.038021 | 0.0 | 0.17 Other | | 0.7671 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75006 ave 75006 max 75006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75006 Ave neighs/atom = 646.603 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801472 -214.88714 -214.88714 -34.702574 68.364817 23.6151 -196.08764 -214.88714 0 1801500 -214.88987 -214.88987 -3.2555268 -20.798816 31.959331 -20.927095 -214.88987 0 1801600 -214.8902 -214.8902 1.6136603 -3.8171655 -0.6461303 9.3042768 -214.8902 0 1801700 -214.8902 -214.8902 0.62576464 0.47546656 1.1891043 0.21272303 -214.8902 0 1801800 -214.8902 -214.8902 0.018623413 0.02789765 0.014653431 0.013319157 -214.8902 0 1801900 -214.8902 -214.8902 -2.7841425e-05 0.0015196992 0.00069592791 -0.0022991513 -214.8902 0 1801908 -214.8902 -214.8902 2.6205086e-05 3.5652147e-05 2.3956656e-05 1.9006456e-05 -214.8902 0 Loop time of 19.8165 on 1 procs for 436 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 = -214.887144506 -214.890203511 -214.890203511 Force two-norm initial, final = 0.663336 8.70637e-07 Force max component initial, final = 0.610951 2.19882e-07 Final line search alpha, max atom move = 0.5 1.09941e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.376 | 17.376 | 17.376 | 0.0 | 87.69 Neigh | 1.2455 | 1.2455 | 1.2455 | 0.0 | 6.29 Comm | 0.43862 | 0.43862 | 0.43862 | 0.0 | 2.21 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0012269 | 0.0012269 | 0.0012269 | 0.0 | 0.01 Other | | 0.7545 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75090 ave 75090 max 75090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75090 Ave neighs/atom = 647.328 Neighbor list builds = 95 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801908 -214.96967 -214.96967 -35.182278 60.807267 29.692591 -196.04669 -214.96967 0 1802000 -214.97271 -214.97271 -0.17518545 0.631901 1.8732996 -3.0307569 -214.97271 0 1802100 -214.97282 -214.97282 0.079275841 0.063579988 0.28311382 -0.10886628 -214.97282 0 1802200 -214.97282 -214.97282 -0.066577089 -0.10268684 -0.093744617 -0.0032998075 -214.97282 0 1802300 -214.97282 -214.97282 -0.0066260766 -0.0064699208 0.0016805467 -0.015088856 -214.97282 0 1802400 -214.97282 -214.97282 0.01036452 0.027034695 0.0057350103 -0.0016761464 -214.97282 0 1802500 -214.97282 -214.97282 1.6716302e-05 -2.1431613e-05 -6.7873293e-05 0.00013945381 -214.97282 0 1802600 -214.97282 -214.97282 1.8122409e-06 -6.63737e-06 -1.7119181e-07 1.2245285e-05 -214.97282 0 1802628 -214.97282 -214.97282 4.3418179e-07 -2.7455219e-06 2.35862e-06 1.6894473e-06 -214.97282 0 Loop time of 32.116 on 1 procs for 720 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 = -214.969674172 -214.972820238 -214.972820238 Force two-norm initial, final = 0.65844 3.20101e-08 Force max component initial, final = 0.61066 8.54743e-09 Final line search alpha, max atom move = 1 8.54743e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.917 | 28.917 | 28.917 | 0.0 | 90.04 Neigh | 1.3458 | 1.3458 | 1.3458 | 0.0 | 4.19 Comm | 0.53192 | 0.53192 | 0.53192 | 0.0 | 1.66 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.00213 | 0.00213 | 0.00213 | 0.0 | 0.01 Other | | 1.319 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 108 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1802628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802628 -215.04966 -215.04966 -33.704716 48.450063 36.944997 -186.50921 -215.04966 0 1802700 -215.05248 -215.05248 -1.3560424 -2.8289979 -2.0953605 0.85623124 -215.05248 0 1802800 -215.05259 -215.05259 -0.36626315 -0.4286527 0.11488409 -0.78502085 -215.05259 0 1802900 -215.05259 -215.05259 -0.5429634 -0.3929636 -0.68220225 -0.55372433 -215.05259 0 1803000 -215.0526 -215.0526 0.58996836 0.8448974 -0.31545245 1.2404601 -215.0526 0 1803100 -215.0526 -215.0526 -0.045504059 -0.031967744 -0.033510317 -0.071034115 -215.0526 0 1803200 -215.0526 -215.0526 0.0037422105 -0.0028607962 0.0024946542 0.011592774 -215.0526 0 1803242 -215.0526 -215.0526 0.000133734 0.0011231627 -0.00015347502 -0.00056848571 -215.0526 0 Loop time of 27.6123 on 1 procs for 614 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 = -215.049656158 -215.052596661 -215.052596661 Force two-norm initial, final = 0.623149 7.11942e-06 Force max component initial, final = 0.580799 3.49592e-06 Final line search alpha, max atom move = 1 3.49592e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.687 | 24.687 | 24.687 | 0.0 | 89.41 Neigh | 1.3942 | 1.3942 | 1.3942 | 0.0 | 5.05 Comm | 0.55609 | 0.55609 | 0.55609 | 0.0 | 2.01 Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.00 Modify | 0.018918 | 0.018918 | 0.018918 | 0.0 | 0.07 Other | | 0.9555 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1803242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803242 -215.12281 -215.12281 -30.437175 31.020646 45.102578 -167.43475 -215.12281 0 1803300 -215.12517 -215.12517 -12.680198 -16.963049 -10.414607 -10.662939 -215.12517 0 1803400 -215.12526 -215.12526 0.34948838 -1.2388697 0.38637799 1.9009568 -215.12526 0 1803500 -215.12526 -215.12526 0.11159121 0.63017788 -0.80323165 0.50782741 -215.12526 0 1803600 -215.12526 -215.12526 0.010783125 0.01635333 -0.022823549 0.038819593 -215.12526 0 1803700 -215.12526 -215.12526 0.063033432 0.19483586 -0.056966644 0.051231074 -215.12526 0 1803800 -215.12526 -215.12526 0.00082041337 0.0016399231 -0.0011459676 0.0019672846 -215.12526 0 1803900 -215.12526 -215.12526 0.0012439547 0.0034876759 0.00013836792 0.00010582036 -215.12526 0 1804000 -215.12526 -215.12526 -1.6566439e-06 -0.00011016457 0.00014280759 -3.7612951e-05 -215.12526 0 1804100 -215.12526 -215.12526 4.7171054e-09 2.0178403e-09 7.0705056e-09 5.0629703e-09 -215.12526 0 1804134 -215.12526 -215.12526 -1.1738757e-09 -1.6836535e-10 -1.7203587e-09 -1.6329031e-09 -215.12526 0 Loop time of 39.2384 on 1 procs for 892 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 = -215.122813521 -215.125262534 -215.125262534 Force two-norm initial, final = 0.559595 1.75665e-11 Force max component initial, final = 0.521273 5.35432e-12 Final line search alpha, max atom move = 1 5.35432e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.841 | 35.841 | 35.841 | 0.0 | 91.34 Neigh | 1.1845 | 1.1845 | 1.1845 | 0.0 | 3.02 Comm | 0.75429 | 0.75429 | 0.75429 | 0.0 | 1.92 Output | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.00 Modify | 0.023327 | 0.023327 | 0.023327 | 0.0 | 0.06 Other | | 1.435 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1804134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804134 -215.18491 -215.18491 -25.544885 9.8504086 53.460911 -139.94598 -215.18491 0 1804200 -215.1866 -215.1866 -0.82006995 -1.1460104 -0.44310861 -0.87109081 -215.1866 0 1804300 -215.18667 -215.18667 -2.7382678 -3.7298342 -1.1986905 -3.2862788 -215.18667 0 1804400 -215.18667 -215.18667 0.52398242 0.57529714 0.63986096 0.35678917 -215.18667 0 1804500 -215.18667 -215.18667 0.70266305 -0.065105219 0.71753731 1.4555571 -215.18667 0 1804600 -215.18667 -215.18667 0.0051617558 0.11748675 0.077282183 -0.17928366 -215.18667 0 1804700 -215.18667 -215.18667 0.075977463 0.17821856 -0.023143694 0.07285752 -215.18667 0 1804800 -215.18667 -215.18667 -0.071121453 0.0090510135 -0.1222651 -0.10015027 -215.18667 0 1804900 -215.18667 -215.18667 -0.022095247 -0.031077058 -0.058704816 0.023496133 -215.18667 0 1805000 -215.18667 -215.18667 8.5744305e-05 -0.0001455197 0.00046003214 -5.7279523e-05 -215.18667 0 1805100 -215.18667 -215.18667 0.0013681544 0.00078407106 0.001608895 0.0017114971 -215.18667 0 1805200 -215.18667 -215.18667 0.0013738493 0.0021433132 0.00059532627 0.0013829083 -215.18667 0 1805300 -215.18667 -215.18667 3.6931557e-09 4.682381e-08 -2.0367602e-08 -1.5376741e-08 -215.18667 0 1805347 -215.18667 -215.18667 6.7615284e-09 8.8122685e-08 -5.1511922e-08 -1.6326178e-08 -215.18667 0 Loop time of 53.3965 on 1 procs for 1213 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 = -215.184913944 -215.186673156 -215.186673156 Force two-norm initial, final = 0.476676 3.33425e-10 Force max component initial, final = 0.435599 2.74226e-10 Final line search alpha, max atom move = 1 2.74226e-10 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.911 | 48.911 | 48.911 | 0.0 | 91.60 Neigh | 1.3511 | 1.3511 | 1.3511 | 0.0 | 2.53 Comm | 1.0548 | 1.0548 | 1.0548 | 0.0 | 1.98 Output | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.00 Modify | 0.045507 | 0.045507 | 0.045507 | 0.0 | 0.09 Other | | 2.034 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 120 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1805347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805347 -215.23236 -215.23236 -19.559645 -14.125106 61.53706 -106.09089 -215.23236 0 1805400 -215.23336 -215.23336 -0.41168251 1.2661561 4.0695713 -6.5707749 -215.23336 0 1805500 -215.2334 -215.2334 0.83899442 1.4853611 1.0732505 -0.041628347 -215.2334 0 1805600 -215.2334 -215.2334 0.085658499 0.059905927 -0.34658155 0.54365112 -215.2334 0 1805700 -215.23341 -215.23341 -0.039141887 -0.69859245 0.02979065 0.55137614 -215.23341 0 1805800 -215.23341 -215.23341 0.0084612334 0.017499239 -0.002067829 0.0099522904 -215.23341 0 1805900 -215.23341 -215.23341 0.00070199507 0.00071611042 0.00040542314 0.00098445166 -215.23341 0 1806000 -215.23341 -215.23341 -0.0020388666 -0.00058606298 -0.0024265922 -0.0031039447 -215.23341 0 1806100 -215.23341 -215.23341 -0.00017208195 0.0001593288 -0.00052591513 -0.00014965953 -215.23341 0 1806200 -215.23341 -215.23341 1.4746772e-05 2.5418706e-05 4.7227903e-07 1.8349332e-05 -215.23341 0 1806300 -215.23341 -215.23341 -5.8904809e-06 -1.3209016e-05 3.9823341e-07 -4.8606602e-06 -215.23341 0 1806400 -215.23341 -215.23341 -4.7213824e-07 -2.6462768e-06 -1.7863888e-06 3.0162508e-06 -215.23341 0 1806500 -215.23341 -215.23341 4.8906056e-09 7.9745539e-09 2.6279846e-09 4.0692784e-09 -215.23341 0 1806543 -215.23341 -215.23341 -3.2744115e-09 -6.5390903e-09 -5.387416e-09 2.1032717e-09 -215.23341 0 Loop time of 51.886 on 1 procs for 1196 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 = -215.232363004 -215.233406154 -215.233406154 Force two-norm initial, final = 0.390865 3.76315e-11 Force max component initial, final = 0.330165 2.03485e-11 Final line search alpha, max atom move = 1 2.03485e-11 Iterations, force evaluations = 1196 2391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.002 | 48.002 | 48.002 | 0.0 | 92.51 Neigh | 0.74488 | 0.74488 | 0.74488 | 0.0 | 1.44 Comm | 0.77365 | 0.77365 | 0.77365 | 0.0 | 1.49 Output | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.00 Modify | 0.024156 | 0.024156 | 0.024156 | 0.0 | 0.05 Other | | 2.341 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1806543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806543 -215.26296 -215.26296 -12.352074 -38.205711 68.795732 -67.646244 -215.26296 0 1806600 -215.26339 -215.26339 0.727578 -0.65003967 0.3676944 2.4650793 -215.26339 0 1806700 -215.26342 -215.26342 0.027808193 -0.68744229 1.5364098 -0.76554297 -215.26342 0 1806800 -215.26342 -215.26342 0.0036207194 0.34715464 -0.097391684 -0.2389008 -215.26342 0 1806900 -215.26342 -215.26342 0.0085903193 -0.025856802 -0.0022005312 0.053828291 -215.26342 0 1807000 -215.26342 -215.26342 0.0007547274 0.0038140954 0.0037131074 -0.0052630206 -215.26342 0 1807100 -215.26342 -215.26342 -0.0015587095 -0.0071796313 0.0046567739 -0.002153271 -215.26342 0 1807200 -215.26342 -215.26342 -0.0065476184 -0.012592685 -0.0032242737 -0.0038258967 -215.26342 0 1807292 -215.26342 -215.26342 -1.7939716e-06 -1.1725295e-06 -2.0996169e-06 -2.1097684e-06 -215.26342 0 Loop time of 33.2803 on 1 procs for 749 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 = -215.26295555 -215.263423854 -215.263423854 Force two-norm initial, final = 0.326245 1.81669e-07 Force max component initial, final = 0.214072 3.94077e-08 Final line search alpha, max atom move = 1 3.94077e-08 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.516 | 30.516 | 30.516 | 0.0 | 91.69 Neigh | 1.105 | 1.105 | 1.105 | 0.0 | 3.32 Comm | 0.61333 | 0.61333 | 0.61333 | 0.0 | 1.84 Output | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.00 Modify | 0.022688 | 0.022688 | 0.022688 | 0.0 | 0.07 Other | | 1.023 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807292 -215.27635 -215.27635 -4.9528649 -60.235145 73.99039 -28.61384 -215.27635 0 1807300 -215.27646 -215.27646 1.1879059 -1.1637687 1.6047117 3.1227747 -215.27646 0 1807400 -215.27649 -215.27649 0.23310824 0.81967461 -0.3470794 0.22672952 -215.27649 0 1807500 -215.27649 -215.27649 -0.1684153 0.28512948 -0.26743257 -0.52294282 -215.27649 0 1807600 -215.27649 -215.27649 -0.11231843 -0.13252878 0.059947442 -0.26437395 -215.27649 0 1807700 -215.27649 -215.27649 0.12033865 0.23983116 -0.048124378 0.16930916 -215.27649 0 1807800 -215.27649 -215.27649 -0.00028833743 -0.0017519398 -0.0016617503 0.0025486778 -215.27649 0 1807851 -215.27649 -215.27649 0.0024149159 0.013568417 0.0080154272 -0.014339096 -215.27649 0 Loop time of 24.4166 on 1 procs for 559 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 = -215.276345576 -215.276494918 -215.276494918 Force two-norm initial, final = 0.310645 6.67593e-05 Force max component initial, final = 0.230218 4.46179e-05 Final line search alpha, max atom move = 1 4.46179e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.488 | 22.488 | 22.488 | 0.0 | 92.10 Neigh | 0.54502 | 0.54502 | 0.54502 | 0.0 | 2.23 Comm | 0.2326 | 0.2326 | 0.2326 | 0.0 | 0.95 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.001632 | 0.001632 | 0.001632 | 0.0 | 0.01 Other | | 1.148 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807851 -215.27412 -215.27412 1.0606911 -78.250296 75.813483 5.6188857 -215.27412 0 1807900 -215.27422 -215.27422 0.11240054 0.0097592527 0.10531653 0.22212585 -215.27422 0 1808000 -215.27422 -215.27422 0.30237828 0.46226352 0.11355801 0.3313133 -215.27422 0 1808100 -215.27422 -215.27422 -0.009361403 0.0050242084 -0.02202993 -0.011078487 -215.27422 0 1808200 -215.27422 -215.27422 -0.0028825158 -0.0027736847 -0.0020570343 -0.0038168284 -215.27422 0 1808300 -215.27422 -215.27422 0.00087509618 0.0015179095 0.00087425163 0.00023312736 -215.27422 0 1808400 -215.27422 -215.27422 4.5584125e-05 0.00010154609 -3.6846015e-05 7.2052299e-05 -215.27422 0 1808405 -215.27422 -215.27422 -8.7669482e-05 -0.0014822001 0.00043927298 0.00077991869 -215.27422 0 Loop time of 23.6696 on 1 procs for 554 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 = -215.274122454 -215.274215887 -215.274215887 Force two-norm initial, final = 0.339522 5.44891e-06 Force max component initial, final = 0.243465 4.61333e-06 Final line search alpha, max atom move = 1 4.61333e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.286 | 22.286 | 22.286 | 0.0 | 94.15 Neigh | 0.070057 | 0.070057 | 0.070057 | 0.0 | 0.30 Comm | 0.38065 | 0.38065 | 0.38065 | 0.0 | 1.61 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0015445 | 0.0015445 | 0.0015445 | 0.0 | 0.01 Other | | 0.931 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74810 ave 74810 max 74810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74810 Ave neighs/atom = 644.914 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 : 1808405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808405 -215.25944 -215.25944 6.0843878 -89.84654 74.461852 33.637852 -215.25944 0 1808500 -215.25964 -215.25964 0.13325023 0.12562962 0.12460312 0.14951796 -215.25964 0 1808600 -215.25964 -215.25964 0.018672564 0.049289782 0.027889262 -0.021161352 -215.25964 0 1808700 -215.25964 -215.25964 -0.0034383819 -0.0066505016 -0.0046451704 0.00098052629 -215.25964 0 1808800 -215.25964 -215.25964 0.00034983688 -0.00045492064 0.00055961369 0.00094481761 -215.25964 0 1808900 -215.25964 -215.25964 0.00037003698 0.00038416875 -0.00016370939 0.00088965158 -215.25964 0 1808943 -215.25964 -215.25964 -9.9862719e-05 -0.00020829184 -0.00047382561 0.0003825293 -215.25964 0 Loop time of 23.4239 on 1 procs for 538 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 = -215.259438914 -215.259639318 -215.259639318 Force two-norm initial, final = 0.378588 2.2948e-06 Force max component initial, final = 0.279547 1.47381e-06 Final line search alpha, max atom move = 1 1.47381e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.753 | 21.753 | 21.753 | 0.0 | 92.86 Neigh | 0.38584 | 0.38584 | 0.38584 | 0.0 | 1.65 Comm | 0.38404 | 0.38404 | 0.38404 | 0.0 | 1.64 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.00 Modify | 0.0015664 | 0.0015664 | 0.0015664 | 0.0 | 0.01 Other | | 0.8996 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74418 ave 74418 max 74418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74418 Ave neighs/atom = 641.534 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 : 1808943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808943 -215.27804 -215.27804 -7.6480288 1.7635473 17.150623 -41.858257 -215.27804 0 1809000 -215.27818 -215.27818 2.730912 0.37202146 3.3279912 4.4927233 -215.27818 0 1809100 -215.2782 -215.2782 0.96490152 -0.096479486 0.32247943 2.6687046 -215.2782 0 1809200 -215.2782 -215.2782 -0.68769406 -1.1396779 -0.88161721 -0.041787114 -215.2782 0 1809300 -215.2782 -215.2782 -0.36503828 -0.39383827 -0.058972368 -0.6423042 -215.2782 0 1809400 -215.2782 -215.2782 0.036473627 -0.039571148 -0.016823512 0.16581554 -215.2782 0 1809500 -215.2782 -215.2782 0.00010542651 0.00011984389 6.2307664e-05 0.00013412797 -215.2782 0 1809514 -215.2782 -215.2782 5.5345933e-06 8.2296439e-05 3.1605644e-06 -6.8853224e-05 -215.2782 0 Loop time of 25.7248 on 1 procs for 571 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 = -215.278036062 -215.278199734 -215.278199734 Force two-norm initial, final = 0.143727 6.64993e-07 Force max component initial, final = 0.130242 2.56054e-07 Final line search alpha, max atom move = 1 2.56054e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.788 | 22.788 | 22.788 | 0.0 | 88.58 Neigh | 1.4114 | 1.4114 | 1.4114 | 0.0 | 5.49 Comm | 0.57171 | 0.57171 | 0.57171 | 0.0 | 2.22 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.022026 | 0.022026 | 0.022026 | 0.0 | 0.09 Other | | 0.9317 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74450 ave 74450 max 74450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74450 Ave neighs/atom = 641.81 Neighbor list builds = 118 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809514 -215.25755 -215.25755 8.3732924 -95.844161 74.573667 46.390372 -215.25755 0 1809600 -215.25784 -215.25784 0.14380459 2.6193721 -0.9418546 -1.2461038 -215.25784 0 1809700 -215.25785 -215.25785 0.027918488 0.080403182 -0.020569746 0.023922029 -215.25785 0 1809800 -215.25785 -215.25785 -0.12013569 -0.14588169 -0.13254036 -0.081985017 -215.25785 0 1809900 -215.25785 -215.25785 0.00030575904 -0.0076174099 9.2337022e-05 0.00844235 -215.25785 0 1810000 -215.25785 -215.25785 0.012402529 0.0079887977 0.026167115 0.0030516733 -215.25785 0 1810100 -215.25785 -215.25785 -0.00021859636 -0.00089416572 -0.0014523404 0.001690717 -215.25785 0 1810200 -215.25785 -215.25785 -5.717621e-08 7.6413808e-05 0.00030445436 -0.0003810397 -215.25785 0 1810300 -215.25785 -215.25785 -5.5946625e-09 -4.1295284e-07 2.5187344e-07 1.4429542e-07 -215.25785 0 1810371 -215.25785 -215.25785 1.878568e-07 1.6391237e-08 1.0293272e-07 4.4424645e-07 -215.25785 0 Loop time of 35.0115 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 = -215.257552232 -215.257847183 -215.257847183 Force two-norm initial, final = 0.405739 1.42322e-09 Force max component initial, final = 0.298205 1.38209e-09 Final line search alpha, max atom move = 1 1.38209e-09 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.485 | 32.485 | 32.485 | 0.0 | 92.78 Neigh | 0.50261 | 0.50261 | 0.50261 | 0.0 | 1.44 Comm | 0.54484 | 0.54484 | 0.54484 | 0.0 | 1.56 Output | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.00 Modify | 0.022856 | 0.022856 | 0.022856 | 0.0 | 0.07 Other | | 1.456 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74206 ave 74206 max 74206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74206 Ave neighs/atom = 639.707 Neighbor list builds = 46 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1810371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810371 -215.23226 -215.23226 10.911377 -93.441892 67.546077 58.629947 -215.23226 0 1810400 -215.23261 -215.23261 -2.5373489 0.72619532 0.43633104 -8.7745731 -215.23261 0 1810500 -215.23264 -215.23264 -1.010324 -3.4547476 0.27299521 0.15078035 -215.23264 0 1810600 -215.23264 -215.23264 -0.18962111 -0.19458211 -0.015290376 -0.35899084 -215.23264 0 1810700 -215.23264 -215.23264 -0.30152337 -0.2895403 -0.36057683 -0.25445299 -215.23264 0 1810800 -215.23264 -215.23264 0.027340097 -0.085067672 0.097170394 0.06991757 -215.23264 0 1810900 -215.23264 -215.23264 0.0049006361 0.015419751 -0.0099110804 0.0091932371 -215.23264 0 1811000 -215.23264 -215.23264 0.0020501308 -0.0027592619 0.0049531095 0.0039565447 -215.23264 0 1811100 -215.23264 -215.23264 0.00012627771 0.00011496776 0.00011329915 0.00015056622 -215.23264 0 1811142 -215.23264 -215.23264 1.5940105e-08 -1.4598383e-07 1.3029003e-07 6.3514121e-08 -215.23264 0 Loop time of 31.5531 on 1 procs for 771 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.232257324 -215.232641565 -215.232641565 Force two-norm initial, final = 0.404418 9.47641e-09 Force max component initial, final = 0.290745 1.76626e-09 Final line search alpha, max atom move = 0.5 8.83129e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.082 | 29.082 | 29.082 | 0.0 | 92.17 Neigh | 0.51494 | 0.51494 | 0.51494 | 0.0 | 1.63 Comm | 0.5351 | 0.5351 | 0.5351 | 0.0 | 1.70 Output | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.00 Modify | 0.0020702 | 0.0020702 | 0.0020702 | 0.0 | 0.01 Other | | 1.419 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74210 ave 74210 max 74210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74210 Ave neighs/atom = 639.741 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 : 1811142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811142 -215.20601 -215.20601 11.144086 -85.011446 57.868733 60.57497 -215.20601 0 1811200 -215.20637 -215.20637 1.6324628 -1.3597885 1.3661552 4.8910217 -215.20637 0 1811300 -215.20639 -215.20639 -0.40497515 -1.1954264 -0.23440118 0.2149021 -215.20639 0 1811400 -215.20639 -215.20639 -0.011471157 -0.20288036 0.062259598 0.10620729 -215.20639 0 1811500 -215.20639 -215.20639 0.0062597743 0.049475038 -0.054433167 0.023737451 -215.20639 0 1811600 -215.20639 -215.20639 1.2263733e-05 0.00011868427 0.00017109497 -0.00025298804 -215.20639 0 1811700 -215.20639 -215.20639 6.9855882e-06 7.6648555e-05 -5.4632762e-05 -1.0590281e-06 -215.20639 0 1811739 -215.20639 -215.20639 -1.9759015e-06 -6.4432332e-07 -2.194472e-06 -3.0889091e-06 -215.20639 0 Loop time of 25.8482 on 1 procs for 597 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 = -215.206009179 -215.20639346 -215.20639346 Force two-norm initial, final = 0.373666 1.21388e-08 Force max component initial, final = 0.264531 9.6108e-09 Final line search alpha, max atom move = 1 9.6108e-09 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.56 | 23.56 | 23.56 | 0.0 | 91.15 Neigh | 0.89801 | 0.89801 | 0.89801 | 0.0 | 3.47 Comm | 0.41333 | 0.41333 | 0.41333 | 0.0 | 1.60 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.0016253 | 0.0016253 | 0.0016253 | 0.0 | 0.01 Other | | 0.975 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73966 ave 73966 max 73966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73966 Ave neighs/atom = 637.638 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811739 -215.18209 -215.18209 10.705034 -70.975741 46.975337 56.115505 -215.18209 0 1811800 -215.18237 -215.18237 -0.12776826 -0.72295936 3.0316117 -2.6919571 -215.18237 0 1811900 -215.1824 -215.1824 0.39057919 0.22427618 0.027882447 0.91957894 -215.1824 0 1812000 -215.1824 -215.1824 0.097364571 0.3586412 0.0014993773 -0.068046864 -215.1824 0 1812100 -215.1824 -215.1824 0.037076089 0.0013808115 0.029042757 0.080804698 -215.1824 0 1812200 -215.1824 -215.1824 0.0016675734 -0.0065174564 0.0056546807 0.0058654959 -215.1824 0 1812300 -215.1824 -215.1824 0.00059430791 8.7292509e-05 0.00073289335 0.00096273788 -215.1824 0 1812400 -215.1824 -215.1824 2.2606904e-05 4.5264106e-06 5.1417419e-05 1.1876883e-05 -215.1824 0 1812500 -215.1824 -215.1824 -3.6298548e-08 -8.4587898e-08 5.6714604e-08 -8.102235e-08 -215.1824 0 1812600 -215.1824 -215.1824 9.2345692e-10 2.0384369e-09 6.4591428e-10 8.601961e-11 -215.1824 0 1812700 -215.1824 -215.1824 2.2826912e-10 -1.5585772e-09 -2.0236608e-09 4.2670454e-09 -215.1824 0 1812747 -215.1824 -215.1824 -3.6833536e-11 1.6459962e-09 -5.1938747e-11 -1.7045581e-09 -215.1824 0 Loop time of 44.3021 on 1 procs for 1008 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 = -215.182091782 -215.182401904 -215.182401904 Force two-norm initial, final = 0.319479 7.85216e-12 Force max component initial, final = 0.220871 5.30398e-12 Final line search alpha, max atom move = 1 5.30398e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.626 | 40.626 | 40.626 | 0.0 | 91.70 Neigh | 1.0371 | 1.0371 | 1.0371 | 0.0 | 2.34 Comm | 0.68234 | 0.68234 | 0.68234 | 0.0 | 1.54 Output | 0.021073 | 0.021073 | 0.021073 | 0.0 | 0.05 Modify | 0.023264 | 0.023264 | 0.023264 | 0.0 | 0.05 Other | | 1.912 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74178 ave 74178 max 74178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74178 Ave neighs/atom = 639.466 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1812747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812747 -215.16307 -215.16307 8.2446491 -53.612656 34.107591 44.239013 -215.16307 0 1812800 -215.16325 -215.16325 0.42756673 0.47111679 0.46286244 0.34872097 -215.16325 0 1812900 -215.16326 -215.16326 0.43776314 -0.058151182 0.656611 0.71482962 -215.16326 0 1813000 -215.16326 -215.16326 0.41696133 0.48722459 0.070947965 0.69271144 -215.16326 0 1813100 -215.16326 -215.16326 0.10079402 1.6081918 -0.049165102 -1.2566446 -215.16326 0 1813200 -215.16326 -215.16326 0.018900935 0.022125481 0.0061368733 0.028440452 -215.16326 0 1813300 -215.16326 -215.16326 -0.0039507643 -0.0016152905 -0.0022160083 -0.0080209941 -215.16326 0 1813400 -215.16326 -215.16326 -0.0058565398 -0.0056134827 -0.0085317838 -0.0034243529 -215.16326 0 1813405 -215.16326 -215.16326 0.00099816453 0.00054133986 0.00067436047 0.0017787933 -215.16326 0 Loop time of 28.6759 on 1 procs for 658 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 = -215.163065649 -215.163259289 -215.163259289 Force two-norm initial, final = 0.242827 8.04724e-06 Force max component initial, final = 0.16685 5.53546e-06 Final line search alpha, max atom move = 1 5.53546e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.408 | 26.408 | 26.408 | 0.0 | 92.09 Neigh | 0.49217 | 0.49217 | 0.49217 | 0.0 | 1.72 Comm | 0.44971 | 0.44971 | 0.44971 | 0.0 | 1.57 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.022291 | 0.022291 | 0.022291 | 0.0 | 0.08 Other | | 1.303 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 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 : 1813405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813405 -215.15072 -215.15072 4.925852 -34.365029 20.681042 28.461543 -215.15072 0 1813500 -215.15079 -215.15079 -0.46235803 0.11046818 -0.74372621 -0.75381606 -215.15079 0 1813600 -215.1508 -215.1508 -0.15869713 -0.0049368806 -0.090673372 -0.38048113 -215.1508 0 1813700 -215.1508 -215.1508 -0.29850801 -0.49196666 -0.1408214 -0.26273597 -215.1508 0 1813800 -215.1508 -215.1508 -0.01442742 0.00118093 -0.037690345 -0.0067728443 -215.1508 0 1813900 -215.1508 -215.1508 -0.044065661 -0.015005646 -0.037508417 -0.07968292 -215.1508 0 1813996 -215.1508 -215.1508 -0.0055494319 -0.005863691 -0.0168254 0.0060407958 -215.1508 0 Loop time of 25.4986 on 1 procs for 591 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 = -215.150715342 -215.150796826 -215.150796826 Force two-norm initial, final = 0.154329 5.8927e-05 Force max component initial, final = 0.106954 5.23631e-05 Final line search alpha, max atom move = 1 5.23631e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.058 | 24.058 | 24.058 | 0.0 | 94.35 Neigh | 0.12292 | 0.12292 | 0.12292 | 0.0 | 0.48 Comm | 0.22555 | 0.22555 | 0.22555 | 0.0 | 0.88 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.00 Modify | 0.0016713 | 0.0016713 | 0.0016713 | 0.0 | 0.01 Other | | 1.091 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74134 ave 74134 max 74134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74134 Ave neighs/atom = 639.086 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 : 1813996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813996 -215.1461 -215.1461 1.8803598 -12.543032 7.5307039 10.653407 -215.1461 0 1814000 -215.14611 -215.14611 2.2708575 -3.3407105 -3.5723605 13.725643 -215.14611 0 1814100 -215.14611 -215.14611 -0.098723605 -0.11519602 -0.22706881 0.046094017 -215.14611 0 1814200 -215.14612 -215.14612 -0.027104894 0.20790248 -0.085865626 -0.20335153 -215.14612 0 1814300 -215.14612 -215.14612 0.088572253 0.048048996 0.096508262 0.1211595 -215.14612 0 1814400 -215.14612 -215.14612 -0.10020226 -0.15427734 -0.015702833 -0.13062661 -215.14612 0 1814500 -215.14612 -215.14612 -0.00093073173 0.011495068 -0.0029029481 -0.011384315 -215.14612 0 1814600 -215.14612 -215.14612 -0.00024190326 -0.00024809436 -1.0185717e-05 -0.00046742972 -215.14612 0 1814700 -215.14612 -215.14612 -2.7955395e-06 9.5978563e-06 -3.5791321e-06 -1.4405343e-05 -215.14612 0 1814794 -215.14612 -215.14612 7.9075236e-10 1.157682e-09 5.3570444e-10 6.7887068e-10 -215.14612 0 Loop time of 34.323 on 1 procs for 798 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 = -215.146101696 -215.146115629 -215.146115629 Force two-norm initial, final = 0.0569151 1.95523e-11 Force max component initial, final = 0.039039 4.7059e-12 Final line search alpha, max atom move = 1 4.7059e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.656 | 32.656 | 32.656 | 0.0 | 95.14 Neigh | 0.073656 | 0.073656 | 0.073656 | 0.0 | 0.21 Comm | 0.50469 | 0.50469 | 0.50469 | 0.0 | 1.47 Output | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.00 Modify | 0.023787 | 0.023787 | 0.023787 | 0.0 | 0.07 Other | | 1.064 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 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 : 1814794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814794 -215.1496 -215.1496 -1.8178392 8.8517721 -5.9945526 -8.3107369 -215.1496 0 1814800 -215.1496 -215.1496 -0.29569305 0.64561373 -0.49371578 -1.0389771 -215.1496 0 1814900 -215.14961 -215.14961 -0.22555354 -0.28402896 -0.24659778 -0.1460339 -215.14961 0 1815000 -215.14961 -215.14961 0.012749453 0.14783333 0.013233652 -0.12281863 -215.14961 0 1815100 -215.14961 -215.14961 0.075312496 0.077113298 -0.070590455 0.21941465 -215.14961 0 1815200 -215.14961 -215.14961 -0.0034547675 0.02063273 0.084461738 -0.11545877 -215.14961 0 1815300 -215.14961 -215.14961 0.00028545875 0.0008179177 0.0031049667 -0.0030665081 -215.14961 0 1815400 -215.14961 -215.14961 0.00049248117 -0.00027883099 0.0016255204 0.00013075414 -215.14961 0 1815500 -215.14961 -215.14961 0.00026835012 0.00025381285 0.00028564547 0.00026559203 -215.14961 0 1815600 -215.14961 -215.14961 1.4083051e-09 1.044588e-08 7.2086906e-09 -1.3429656e-08 -215.14961 0 1815700 -215.14961 -215.14961 -1.8203511e-08 -5.0735978e-09 -1.5534042e-08 -3.4002894e-08 -215.14961 0 1815800 -215.14961 -215.14961 -6.1155787e-10 -4.5459904e-09 7.3736214e-10 1.9739546e-09 -215.14961 0 1815843 -215.14961 -215.14961 -6.918188e-10 5.6576071e-10 -1.288167e-09 -1.3530501e-09 -215.14961 0 Loop time of 44.9623 on 1 procs for 1049 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 = -215.149596933 -215.149605495 -215.149605495 Force two-norm initial, final = 0.0426351 6.43882e-12 Force max component initial, final = 0.0275506 4.21134e-12 Final line search alpha, max atom move = 1 4.21134e-12 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.287 | 42.287 | 42.287 | 0.0 | 94.05 Neigh | 0.11386 | 0.11386 | 0.11386 | 0.0 | 0.25 Comm | 0.54371 | 0.54371 | 0.54371 | 0.0 | 1.21 Output | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.00 Modify | 0.0029645 | 0.0029645 | 0.0029645 | 0.0 | 0.01 Other | | 2.014 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74166 ave 74166 max 74166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74166 Ave neighs/atom = 639.362 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1815843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815843 -215.16091 -215.16091 -5.0916922 30.303808 -19.396947 -26.181937 -215.16091 0 1815900 -215.16098 -215.16098 -0.13336557 -0.17334408 0.018916226 -0.24566886 -215.16098 0 1816000 -215.16098 -215.16098 0.04294869 -0.064933948 0.034410549 0.15936947 -215.16098 0 1816100 -215.16098 -215.16098 0.0094897815 0.0065031025 -0.012249121 0.034215363 -215.16098 0 1816200 -215.16098 -215.16098 -0.37892877 -0.2679411 -0.54797614 -0.32086908 -215.16098 0 1816300 -215.16098 -215.16098 -0.0057540115 -0.0066273166 -0.0066790643 -0.0039556535 -215.16098 0 1816400 -215.16098 -215.16098 0.0008848542 0.002490577 0.0023159873 -0.0021520017 -215.16098 0 1816500 -215.16098 -215.16098 -5.8970586e-05 -0.00015261642 -6.3991498e-05 3.9696163e-05 -215.16098 0 1816600 -215.16098 -215.16098 3.531021e-06 8.507025e-05 -6.6569297e-05 -7.90789e-06 -215.16098 0 1816612 -215.16098 -215.16098 7.7971132e-07 -3.37778e-05 2.9751159e-05 6.3657751e-06 -215.16098 0 Loop time of 33.2217 on 1 procs for 769 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 = -215.160910891 -215.160978132 -215.160978132 Force two-norm initial, final = 0.13963 1.43998e-07 Force max component initial, final = 0.0943177 1.05115e-07 Final line search alpha, max atom move = 1 1.05115e-07 Iterations, force evaluations = 769 1537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.157 | 31.157 | 31.157 | 0.0 | 93.79 Neigh | 0.22082 | 0.22082 | 0.22082 | 0.0 | 0.66 Comm | 0.46261 | 0.46261 | 0.46261 | 0.0 | 1.39 Output | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.00 Modify | 0.0021424 | 0.0021424 | 0.0021424 | 0.0 | 0.01 Other | | 1.378 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74158 ave 74158 max 74158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74158 Ave neighs/atom = 639.293 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816612 -215.17905 -215.17905 -8.3033654 49.785645 -32.344802 -42.35094 -215.17905 0 1816700 -215.17921 -215.17921 1.2576878 0.73403031 1.9060304 1.1330028 -215.17921 0 1816800 -215.17922 -215.17922 -0.022237695 0.016422159 -0.049074599 -0.034060645 -215.17922 0 1816900 -215.17922 -215.17922 -0.053114388 0.007726481 0.042900258 -0.2099699 -215.17922 0 1817000 -215.17922 -215.17922 -0.0018581138 -0.012353248 -0.048864301 0.055643208 -215.17922 0 1817100 -215.17922 -215.17922 -0.0071302398 -0.01328006 -0.030471931 0.022361272 -215.17922 0 1817200 -215.17922 -215.17922 -0.0005877386 -0.00037983634 3.3700804e-05 -0.0014170803 -215.17922 0 1817300 -215.17922 -215.17922 -7.6606012e-05 -7.5552503e-05 0.0002072846 -0.00036155014 -215.17922 0 1817400 -215.17922 -215.17922 -9.7859744e-06 -2.8828179e-06 -1.7046647e-05 -9.428458e-06 -215.17922 0 1817497 -215.17922 -215.17922 -2.6940551e-09 -4.9022669e-09 -2.6826955e-08 2.3647056e-08 -215.17922 0 Loop time of 38.4517 on 1 procs for 885 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 = -215.179046336 -215.179218883 -215.179218883 Force two-norm initial, final = 0.228707 1.4043e-10 Force max component initial, final = 0.154948 8.35e-11 Final line search alpha, max atom move = 1 8.35e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.008 | 36.008 | 36.008 | 0.0 | 93.64 Neigh | 0.54307 | 0.54307 | 0.54307 | 0.0 | 1.41 Comm | 0.58138 | 0.58138 | 0.58138 | 0.0 | 1.51 Output | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.00 Modify | 0.043291 | 0.043291 | 0.043291 | 0.0 | 0.11 Other | | 1.276 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 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 : 1817497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817497 -215.20232 -215.20232 -9.9939483 67.154207 -44.587548 -52.548504 -215.20232 0 1817500 -215.20238 -215.20238 3.1814231 0.44751986 16.174276 -7.0775264 -215.20238 0 1817600 -215.2026 -215.2026 -0.18584695 -0.27704229 -0.15817871 -0.12231986 -215.2026 0 1817700 -215.2026 -215.2026 0.020080037 0.030867452 0.019441362 0.0099312978 -215.2026 0 1817800 -215.2026 -215.2026 -0.006754516 -0.051741659 0.0012295931 0.030248518 -215.2026 0 1817900 -215.2026 -215.2026 0.035627836 0.068902905 -0.012437295 0.050417898 -215.2026 0 1818000 -215.2026 -215.2026 4.9831804e-05 0.00011664037 0.00019080703 -0.00015795199 -215.2026 0 1818100 -215.2026 -215.2026 6.4468276e-06 8.5448751e-06 4.857522e-06 5.9380858e-06 -215.2026 0 1818200 -215.2026 -215.2026 -6.2480329e-09 -2.8344666e-08 -1.5565495e-08 2.5166062e-08 -215.2026 0 1818228 -215.2026 -215.2026 -1.8089627e-08 -1.4477815e-07 6.5924487e-08 2.4584778e-08 -215.2026 0 Loop time of 31.9551 on 1 procs for 731 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 = -215.20231875 -215.202603446 -215.202603446 Force two-norm initial, final = 0.301595 5.0237e-10 Force max component initial, final = 0.208993 4.50419e-10 Final line search alpha, max atom move = 1 4.50419e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.474 | 29.474 | 29.474 | 0.0 | 92.23 Neigh | 0.56845 | 0.56845 | 0.56845 | 0.0 | 1.78 Comm | 0.60894 | 0.60894 | 0.60894 | 0.0 | 1.91 Output | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.00 Modify | 0.022468 | 0.022468 | 0.022468 | 0.0 | 0.07 Other | | 1.281 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74102 ave 74102 max 74102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74102 Ave neighs/atom = 638.81 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818228 -215.22829 -215.22829 -11.069642 81.007615 -55.552681 -58.663859 -215.22829 0 1818300 -215.22865 -215.22865 -0.23646705 1.0024324 -0.16734472 -1.5444888 -215.22865 0 1818400 -215.22865 -215.22865 0.12126951 0.15169216 0.066049755 0.14606661 -215.22865 0 1818500 -215.22865 -215.22865 0.14578242 0.12395869 0.19445844 0.11893014 -215.22865 0 1818600 -215.22865 -215.22865 -0.0092864862 -0.0035778113 -0.014780496 -0.0095011516 -215.22865 0 1818644 -215.22865 -215.22865 8.8070247e-06 -2.4064671e-05 -1.7285658e-05 6.7771404e-05 -215.22865 0 Loop time of 18.3465 on 1 procs for 416 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 = -215.228286178 -215.228653508 -215.228653508 Force two-norm initial, final = 0.358254 7.6422e-07 Force max component initial, final = 0.252091 2.10922e-07 Final line search alpha, max atom move = 0.5 1.05461e-07 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.779 | 16.779 | 16.779 | 0.0 | 91.46 Neigh | 0.52841 | 0.52841 | 0.52841 | 0.0 | 2.88 Comm | 0.31011 | 0.31011 | 0.31011 | 0.0 | 1.69 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0012014 | 0.0012014 | 0.0012014 | 0.0 | 0.01 Other | | 0.7275 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74174 ave 74174 max 74174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74174 Ave neighs/atom = 639.431 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818644 -215.2538 -215.2538 -10.682992 90.248763 -65.027499 -57.270241 -215.2538 0 1818700 -215.25416 -215.25416 -1.1018032 -1.726972 -1.8421277 0.26369023 -215.25416 0 1818800 -215.25417 -215.25417 -0.34687235 0.45856824 -0.58705353 -0.91213174 -215.25417 0 1818900 -215.25417 -215.25417 -0.92777235 -1.1245317 -0.82754981 -0.83123552 -215.25417 0 1819000 -215.25417 -215.25417 -0.46198204 -0.87335557 -2.381095 1.8685044 -215.25417 0 1819100 -215.25418 -215.25418 -0.0023098057 -0.012247639 -0.0043298938 0.0096481162 -215.25418 0 1819200 -215.25418 -215.25418 0.0010749587 0.00079286053 0.0011850556 0.0012469601 -215.25418 0 1819300 -215.25418 -215.25418 -6.0959571e-05 -0.00013989107 5.4365089e-05 -9.7352729e-05 -215.25418 0 1819400 -215.25418 -215.25418 -1.682664e-07 -1.3167254e-06 -1.9577597e-06 2.769686e-06 -215.25418 0 1819500 -215.25418 -215.25418 -5.411475e-09 -9.4632531e-09 -1.5512304e-08 8.7411323e-09 -215.25418 0 1819600 -215.25418 -215.25418 1.3041724e-09 1.8180502e-09 1.9723514e-09 1.221155e-10 -215.25418 0 1819665 -215.25418 -215.25418 1.7502267e-09 4.0952125e-09 -1.6435913e-09 2.7990589e-09 -215.25418 0 Loop time of 44.1965 on 1 procs for 1021 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 = -215.253797164 -215.254175149 -215.254175149 Force two-norm initial, final = 0.391265 1.68422e-11 Force max component initial, final = 0.280829 1.27374e-11 Final line search alpha, max atom move = 1 1.27374e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.172 | 41.172 | 41.172 | 0.0 | 93.16 Neigh | 0.39049 | 0.39049 | 0.39049 | 0.0 | 0.88 Comm | 0.52244 | 0.52244 | 0.52244 | 0.0 | 1.18 Output | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.00 Modify | 0.0037813 | 0.0037813 | 0.0037813 | 0.0 | 0.01 Other | | 2.108 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1819665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819665 -215.27512 -215.27512 -8.6077626 93.767003 -72.4277 -47.162591 -215.27512 0 1819700 -215.2754 -215.2754 0.75770884 0.6736086 1.3604868 0.23903109 -215.2754 0 1819800 -215.27542 -215.27542 -0.75815464 -0.0742464 -1.5925489 -0.60766863 -215.27542 0 1819900 -215.27542 -215.27542 0.35819313 0.26726827 0.49154441 0.31576671 -215.27542 0 1820000 -215.27542 -215.27542 -0.34579738 -0.54795641 -0.052966201 -0.43646953 -215.27542 0 1820100 -215.27542 -215.27542 -0.084590594 -0.18103456 -0.052438214 -0.020299009 -215.27542 0 1820200 -215.27542 -215.27542 0.0012922815 -0.0061863567 0.0025978987 0.0074653025 -215.27542 0 1820300 -215.27542 -215.27542 1.9115884e-05 -8.1749227e-06 8.2422156e-05 -1.689958e-05 -215.27542 0 1820400 -215.27542 -215.27542 1.8539837e-07 -4.14022e-06 4.2626157e-06 4.3379941e-07 -215.27542 0 1820500 -215.27542 -215.27542 -8.6169065e-09 -7.0987482e-08 -2.752855e-08 7.2665312e-08 -215.27542 0 1820513 -215.27542 -215.27542 2.4674284e-08 1.8550914e-08 -2.7376724e-09 5.820961e-08 -215.27542 0 Loop time of 36.7041 on 1 procs for 848 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 = -215.27512092 -215.275424357 -215.275424357 Force two-norm initial, final = 0.398128 1.91197e-10 Force max component initial, final = 0.291757 1.81136e-10 Final line search alpha, max atom move = 1 1.81136e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.322 | 34.322 | 34.322 | 0.0 | 93.51 Neigh | 0.3775 | 0.3775 | 0.3775 | 0.0 | 1.03 Comm | 0.47821 | 0.47821 | 0.47821 | 0.0 | 1.30 Output | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.00 Modify | 0.022664 | 0.022664 | 0.022664 | 0.0 | 0.06 Other | | 1.503 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74310 ave 74310 max 74310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74310 Ave neighs/atom = 640.603 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 : 1820513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820513 -215.28816 -215.28816 -5.543606 90.223704 -77.713194 -29.141329 -215.28816 0 1820600 -215.28834 -215.28834 -0.31217139 -0.27881458 0.96106628 -1.6187659 -215.28834 0 1820700 -215.28834 -215.28834 0.072111597 0.031314741 -0.087975987 0.27299604 -215.28834 0 1820800 -215.28834 -215.28834 0.21162883 0.27081181 0.36010335 0.0039713423 -215.28834 0 1820900 -215.28834 -215.28834 0.031953857 0.025680612 0.016006078 0.054174881 -215.28834 0 1821000 -215.28834 -215.28834 -0.011993569 -0.0095700751 -0.0094171228 -0.016993508 -215.28834 0 1821100 -215.28834 -215.28834 -0.00016444195 0.0014714888 -0.0011177539 -0.00084706077 -215.28834 0 1821162 -215.28834 -215.28834 -0.001367822 -0.0011872677 -0.0016428771 -0.0012733211 -215.28834 0 Loop time of 28.0568 on 1 procs for 649 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 = -215.288159146 -215.288340747 -215.288340747 Force two-norm initial, final = 0.38197 8.56955e-06 Force max component initial, final = 0.280718 5.1132e-06 Final line search alpha, max atom move = 1 5.1132e-06 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.159 | 26.159 | 26.159 | 0.0 | 93.24 Neigh | 0.21065 | 0.21065 | 0.21065 | 0.0 | 0.75 Comm | 0.6153 | 0.6153 | 0.6153 | 0.0 | 2.19 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.00 Modify | 0.0022843 | 0.0022843 | 0.0022843 | 0.0 | 0.01 Other | | 1.069 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1821162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821162 -215.28896 -215.28896 -0.0076996334 81.247988 -79.836573 -1.4345141 -215.28896 0 1821200 -215.28906 -215.28906 0.44460318 0.39871746 0.82860347 0.10648861 -215.28906 0 1821300 -215.28906 -215.28906 0.020121333 0.016563001 0.005979561 0.037821437 -215.28906 0 1821400 -215.28906 -215.28906 0.00096659089 0.011395161 0.017951577 -0.026446965 -215.28906 0 1821489 -215.28906 -215.28906 0.00096259452 0.00053729872 -0.0016057428 0.0039562276 -215.28906 0 Loop time of 14.0182 on 1 procs for 327 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 = -215.288960916 -215.289059845 -215.289059845 Force two-norm initial, final = 0.35448 1.34311e-05 Force max component initial, final = 0.252783 1.23089e-05 Final line search alpha, max atom move = 1 1.23089e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.254 | 13.254 | 13.254 | 0.0 | 94.55 Neigh | 0.024445 | 0.024445 | 0.024445 | 0.0 | 0.17 Comm | 0.18945 | 0.18945 | 0.18945 | 0.0 | 1.35 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.00 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.01 Other | | 0.5494 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 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 : 1821489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821489 -215.27433 -215.27433 6.0865986 64.43666 -79.274226 33.097362 -215.27433 0 1821500 -215.27448 -215.27448 0.089377496 0.53154239 0.065815131 -0.32922503 -215.27448 0 1821600 -215.2745 -215.2745 1.0953479 1.9172465 1.0045194 0.36427781 -215.2745 0 1821700 -215.2745 -215.2745 0.98393959 0.97642536 0.35031412 1.6250793 -215.2745 0 1821800 -215.27451 -215.27451 0.28445465 0.013286915 0.45614062 0.38393641 -215.27451 0 1821900 -215.27451 -215.27451 0.018741732 0.13600428 -0.026917889 -0.052861199 -215.27451 0 1822000 -215.27451 -215.27451 0.077837113 0.1050077 0.078173282 0.050330359 -215.27451 0 1822100 -215.27451 -215.27451 0.00041197175 0.0018113976 -0.0022200148 0.0016445324 -215.27451 0 1822200 -215.27451 -215.27451 0.0002129178 0.00022764468 0.00022908226 0.00018202645 -215.27451 0 1822300 -215.27451 -215.27451 4.8801167e-07 4.4179327e-07 8.2389041e-07 1.9835132e-07 -215.27451 0 1822400 -215.27451 -215.27451 2.8946405e-09 -1.2028689e-08 1.0987581e-08 9.7250298e-09 -215.27451 0 1822434 -215.27451 -215.27451 1.201831e-09 1.2678149e-09 1.539958e-09 7.9772008e-10 -215.27451 0 Loop time of 40.6844 on 1 procs for 945 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 = -215.274328039 -215.274508357 -215.274508357 Force two-norm initial, final = 0.33496 6.96567e-12 Force max component initial, final = 0.246642 4.79302e-12 Final line search alpha, max atom move = 1 4.79302e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.298 | 38.298 | 38.298 | 0.0 | 94.13 Neigh | 0.10976 | 0.10976 | 0.10976 | 0.0 | 0.27 Comm | 0.47164 | 0.47164 | 0.47164 | 0.0 | 1.16 Output | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.00 Modify | 0.023554 | 0.023554 | 0.023554 | 0.0 | 0.06 Other | | 1.781 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1822434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822434 -215.24253 -215.24253 13.306169 43.229441 -75.652052 72.341119 -215.24253 0 1822500 -215.24304 -215.24304 2.530064 0.39601763 4.5073562 2.6868182 -215.24304 0 1822600 -215.24305 -215.24305 -0.92138489 -1.8061768 -0.13425617 -0.82372165 -215.24305 0 1822700 -215.24305 -215.24305 -0.22152662 -0.11865334 -0.10839689 -0.43752964 -215.24305 0 1822800 -215.24306 -215.24306 0.040207153 0.034465116 0.049422671 0.036733673 -215.24306 0 1822900 -215.24306 -215.24306 0.0091027628 -0.014792873 0.02058355 0.021517611 -215.24306 0 1823000 -215.24306 -215.24306 -0.0013805009 0.00034933362 -0.0014965152 -0.0029943212 -215.24306 0 1823100 -215.24306 -215.24306 0.00015009598 -7.3774111e-05 0.00010738284 0.00041667922 -215.24306 0 1823140 -215.24306 -215.24306 -9.7442802e-07 -1.8653921e-05 1.8354002e-05 -2.6233649e-06 -215.24306 0 Loop time of 31.0855 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 = -215.242530346 -215.243056414 -215.243056414 Force two-norm initial, final = 0.355927 1.54943e-07 Force max component initial, final = 0.235381 5.80333e-08 Final line search alpha, max atom move = 0.5 2.90167e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.794 | 28.794 | 28.794 | 0.0 | 92.63 Neigh | 0.78254 | 0.78254 | 0.78254 | 0.0 | 2.52 Comm | 0.4899 | 0.4899 | 0.4899 | 0.0 | 1.58 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.0019634 | 0.0019634 | 0.0019634 | 0.0 | 0.01 Other | | 1.016 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74946 ave 74946 max 74946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74946 Ave neighs/atom = 646.086 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823140 -215.19373 -215.19373 20.947661 18.781765 -69.092726 113.15394 -215.19373 0 1823200 -215.19479 -215.19479 -2.0394829 -1.2316928 -1.0370273 -3.8497287 -215.19479 0 1823300 -215.19488 -215.19488 0.29335508 0.26828529 0.22760301 0.38417696 -215.19488 0 1823400 -215.19488 -215.19488 0.018102396 -0.036115421 0.036666841 0.053755768 -215.19488 0 1823500 -215.19488 -215.19488 -0.0015853926 0.024869175 0.016340287 -0.04596564 -215.19488 0 1823600 -215.19488 -215.19488 0.0013198498 0.0055703608 -0.00022373285 -0.0013870785 -215.19488 0 1823700 -215.19488 -215.19488 3.7562038e-06 3.4093931e-06 -4.6066164e-06 1.2465835e-05 -215.19488 0 1823786 -215.19488 -215.19488 1.5016411e-07 5.106243e-09 6.1620874e-07 -1.7082264e-07 -215.19488 0 Loop time of 29.2452 on 1 procs for 646 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 = -215.193732628 -215.194879144 -215.194879144 Force two-norm initial, final = 0.423779 2.49432e-09 Force max component initial, final = 0.352091 1.91812e-09 Final line search alpha, max atom move = 1 1.91812e-09 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.062 | 26.062 | 26.062 | 0.0 | 89.12 Neigh | 1.2639 | 1.2639 | 1.2639 | 0.0 | 4.32 Comm | 0.58981 | 0.58981 | 0.58981 | 0.0 | 2.02 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.0017812 | 0.0017812 | 0.0017812 | 0.0 | 0.01 Other | | 1.327 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823786 -215.13003 -215.13003 27.848107 -5.9996331 -61.03142 150.57538 -215.13003 0 1823800 -215.13165 -215.13165 4.7352849 6.6985053 1.9786842 5.5286653 -215.13165 0 1823900 -215.13194 -215.13194 -0.59396395 2.1892969 -4.3425994 0.37141071 -215.13194 0 1824000 -215.13195 -215.13195 0.78952215 0.061151137 0.37595741 1.9314579 -215.13195 0 1824100 -215.13196 -215.13196 -0.6694445 -0.59527524 -1.7361515 0.32309322 -215.13196 0 1824200 -215.13196 -215.13196 0.22221672 -1.2764994 0.10209324 1.8410563 -215.13196 0 1824300 -215.13196 -215.13196 -0.02401344 -0.031185783 -0.035378209 -0.0054763274 -215.13196 0 1824400 -215.13196 -215.13196 0.03390513 0.064301747 0.033190547 0.0042230947 -215.13196 0 1824500 -215.13196 -215.13196 0.0032079606 0.036659605 -0.025005154 -0.0020305695 -215.13196 0 1824600 -215.13196 -215.13196 4.9046858e-05 7.0704009e-05 2.9656356e-05 4.6780211e-05 -215.13196 0 1824685 -215.13196 -215.13196 -1.7022613e-06 -4.2104952e-06 1.2649151e-06 -2.1612038e-06 -215.13196 0 Loop time of 39.7978 on 1 procs for 899 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 = -215.130034871 -215.131961202 -215.131961202 Force two-norm initial, final = 0.516136 1.67413e-08 Force max component initial, final = 0.468592 1.31061e-08 Final line search alpha, max atom move = 1 1.31061e-08 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.298 | 36.298 | 36.298 | 0.0 | 91.21 Neigh | 1.2924 | 1.2924 | 1.2924 | 0.0 | 3.25 Comm | 0.58687 | 0.58687 | 0.58687 | 0.0 | 1.47 Output | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.00 Modify | 0.0025101 | 0.0025101 | 0.0025101 | 0.0 | 0.01 Other | | 1.617 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1824685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824685 -215.055 -215.055 33.256443 -29.420662 -52.478864 181.66885 -215.055 0 1824700 -215.05721 -215.05721 -41.921766 -11.973363 -83.020325 -30.771611 -215.05721 0 1824800 -215.05767 -215.05767 0.47506315 1.9579353 -1.5272676 0.99452167 -215.05767 0 1824900 -215.05768 -215.05768 -0.20843775 -0.61363744 -0.35223365 0.34055784 -215.05768 0 1825000 -215.05769 -215.05769 -0.29810502 0.013179924 -0.21812675 -0.68936823 -215.05769 0 1825100 -215.05769 -215.05769 -0.13079546 -0.11243757 -0.23627963 -0.043669168 -215.05769 0 1825200 -215.05769 -215.05769 -0.004578243 -0.0080698517 -0.0038643544 -0.0018005228 -215.05769 0 1825300 -215.05769 -215.05769 0.0047954843 0.013722764 0.0035067892 -0.0028431007 -215.05769 0 1825400 -215.05769 -215.05769 -0.0028351343 -0.00285858 -0.002903819 -0.002743004 -215.05769 0 1825500 -215.05769 -215.05769 -0.00019504121 0.00026990941 -0.00043559097 -0.00041944206 -215.05769 0 1825600 -215.05769 -215.05769 4.9407941e-05 8.6781465e-05 1.3024088e-05 4.841827e-05 -215.05769 0 1825700 -215.05769 -215.05769 -4.7640653e-07 -1.6816459e-06 5.3983998e-07 -2.8741372e-07 -215.05769 0 1825800 -215.05769 -215.05769 -5.693268e-08 -1.1403821e-07 -2.3048093e-08 -3.3711743e-08 -215.05769 0 1825873 -215.05769 -215.05769 5.5622871e-09 7.2648646e-09 8.072356e-09 1.3496405e-09 -215.05769 0 Loop time of 52.4212 on 1 procs for 1188 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 = -215.055001309 -215.057686828 -215.057686828 Force two-norm initial, final = 0.607929 3.53291e-11 Force max component initial, final = 0.565453 2.5134e-11 Final line search alpha, max atom move = 1 2.5134e-11 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.135 | 48.135 | 48.135 | 0.0 | 91.82 Neigh | 1.39 | 1.39 | 1.39 | 0.0 | 2.65 Comm | 0.79527 | 0.79527 | 0.79527 | 0.0 | 1.52 Output | 0.021144 | 0.021144 | 0.021144 | 0.0 | 0.04 Modify | 0.023673 | 0.023673 | 0.023673 | 0.0 | 0.05 Other | | 2.056 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 108 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1825873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825873 -214.97297 -214.97297 36.606265 -48.82632 -43.555166 202.20028 -214.97297 0 1825900 -214.97588 -214.97588 4.0387749 3.4701436 11.116353 -2.4701717 -214.97588 0 1826000 -214.97616 -214.97616 -0.18091546 2.9256472 -1.9047449 -1.5636487 -214.97616 0 1826100 -214.97618 -214.97618 -0.08333553 -1.967791 0.060980961 1.6568035 -214.97618 0 1826200 -214.97619 -214.97619 1.4386348 0.69647973 1.145952 2.4734727 -214.97619 0 1826300 -214.97619 -214.97619 -0.021892551 -0.034744143 0.029259755 -0.060193263 -214.97619 0 1826400 -214.97619 -214.97619 -0.068108567 -0.017693 -0.14192036 -0.044712338 -214.97619 0 1826500 -214.97619 -214.97619 -0.0037733211 -0.0080747747 -0.0019487289 -0.0012964598 -214.97619 0 1826600 -214.97619 -214.97619 -0.00018336707 -0.00010811773 -0.00023250412 -0.00020947935 -214.97619 0 1826700 -214.97619 -214.97619 -1.1846886e-07 -8.862542e-07 -8.3455844e-07 1.3654061e-06 -214.97619 0 1826762 -214.97619 -214.97619 -4.0702369e-08 4.4697044e-09 -8.4213073e-08 -4.2363739e-08 -214.97619 0 Loop time of 38.6798 on 1 procs for 889 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 = -214.972969723 -214.976193137 -214.976193137 Force two-norm initial, final = 0.675169 2.98802e-10 Force max component initial, final = 0.629496 2.62254e-10 Final line search alpha, max atom move = 1 2.62254e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.721 | 34.721 | 34.721 | 0.0 | 89.76 Neigh | 1.7836 | 1.7836 | 1.7836 | 0.0 | 4.61 Comm | 0.70948 | 0.70948 | 0.70948 | 0.0 | 1.83 Output | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.00 Modify | 0.002435 | 0.002435 | 0.002435 | 0.0 | 0.01 Other | | 1.463 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 151 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826762 -214.88829 -214.88829 38.751214 -62.816396 -35.344036 214.41408 -214.88829 0 1826800 -214.8916 -214.8916 4.3053799 3.18488 3.619799 6.1114606 -214.8916 0 1826900 -214.89176 -214.89176 -0.17176604 -0.27222228 -0.13483956 -0.10823627 -214.89176 0 1827000 -214.89176 -214.89176 -0.045015824 -0.041435593 -0.025769107 -0.067842771 -214.89176 0 1827100 -214.89176 -214.89176 0.041790037 0.050883595 0.054833557 0.01965296 -214.89176 0 1827200 -214.89177 -214.89177 -0.00047608538 -0.00079306162 -0.00064611066 1.0916129e-05 -214.89177 0 1827300 -214.89177 -214.89177 -0.00050341443 0.00026264576 0.00089947364 -0.0026723627 -214.89177 0 1827400 -214.89177 -214.89177 -9.58559e-05 -0.00033354936 -0.0001352073 0.00018118896 -214.89177 0 1827500 -214.89177 -214.89177 1.9303801e-05 -0.00020149805 0.00014439925 0.0001150102 -214.89177 0 1827600 -214.89177 -214.89177 -1.2805941e-09 1.8090922e-08 1.1651422e-08 -3.3584126e-08 -214.89177 0 1827700 -214.89177 -214.89177 1.2588215e-09 2.6365135e-09 -2.4240213e-10 1.3823533e-09 -214.89177 0 1827767 -214.89177 -214.89177 -1.5413003e-09 -1.2807069e-09 1.6763734e-09 -5.0195675e-09 -214.89177 0 Loop time of 41.3934 on 1 procs for 1005 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.88829492 -214.891765014 -214.891765014 Force two-norm initial, final = 0.718262 1.71039e-11 Force max component initial, final = 0.667686 1.56268e-11 Final line search alpha, max atom move = 1 1.56268e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.748 | 37.748 | 37.748 | 0.0 | 91.19 Neigh | 1.0369 | 1.0369 | 1.0369 | 0.0 | 2.51 Comm | 0.84724 | 0.84724 | 0.84724 | 0.0 | 2.05 Output | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.00 Modify | 0.0026934 | 0.0026934 | 0.0026934 | 0.0 | 0.01 Other | | 1.758 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75034 ave 75034 max 75034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75034 Ave neighs/atom = 646.845 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1827767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827767 -214.80496 -214.80496 38.262459 -71.731288 -27.985369 214.50403 -214.80496 0 1827800 -214.80799 -214.80799 -0.52892111 -3.8622793 -3.7197917 5.9953076 -214.80799 0 1827900 -214.80832 -214.80832 0.23674345 3.5507528 -0.037149482 -2.803373 -214.80832 0 1828000 -214.80834 -214.80834 0.19015703 0.13690188 0.37367768 0.059891534 -214.80834 0 1828100 -214.80834 -214.80834 0.089491551 -0.027971632 0.15347706 0.14296923 -214.80834 0 1828200 -214.80834 -214.80834 -0.0072189734 -0.024462577 0.028092332 -0.025286676 -214.80834 0 1828227 -214.80834 -214.80834 0.001848993 0.0014248801 0.0031092277 0.0010128713 -214.80834 0 Loop time of 19.9469 on 1 procs for 460 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.804959941 -214.808341392 -214.808341392 Force two-norm initial, final = 0.723457 1.44728e-05 Force max component initial, final = 0.668147 9.68715e-06 Final line search alpha, max atom move = 1 9.68715e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.522 | 17.522 | 17.522 | 0.0 | 87.84 Neigh | 1.1692 | 1.1692 | 1.1692 | 0.0 | 5.86 Comm | 0.47418 | 0.47418 | 0.47418 | 0.0 | 2.38 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0012369 | 0.0012369 | 0.0012369 | 0.0 | 0.01 Other | | 0.78 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74990 ave 74990 max 74990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74990 Ave neighs/atom = 646.466 Neighbor list builds = 113 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1828227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828227 -214.72628 -214.72628 36.572074 -74.409062 -21.740847 205.86613 -214.72628 0 1828300 -214.72913 -214.72913 -3.7917263 -7.627902 -0.18737473 -3.559902 -214.72913 0 1828400 -214.72927 -214.72927 5.1853585 1.6212912 5.4732942 8.4614901 -214.72927 0 1828500 -214.72931 -214.72931 0.098151457 0.5264432 -0.090858488 -0.14113035 -214.72931 0 1828600 -214.72931 -214.72931 0.30272818 0.29797754 0.17880227 0.43140474 -214.72931 0 1828700 -214.72931 -214.72931 0.006711987 0.017584634 0.018374166 -0.015822839 -214.72931 0 1828800 -214.72931 -214.72931 1.562006e-05 0.00019907668 -0.00015103592 -1.1805717e-06 -214.72931 0 1828900 -214.72931 -214.72931 -3.3915547e-06 -3.2368656e-05 2.1232733e-05 9.6125914e-07 -214.72931 0 1829000 -214.72931 -214.72931 2.5584501e-06 4.4118334e-06 5.9996062e-07 2.6635565e-06 -214.72931 0 1829100 -214.72931 -214.72931 -8.6161731e-10 3.6058572e-10 -1.2601509e-09 -1.6852867e-09 -214.72931 0 1829126 -214.72931 -214.72931 -5.8982653e-10 2.0442081e-09 -1.1028705e-09 -2.7108171e-09 -214.72931 0 Loop time of 39.2783 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 = -214.726281277 -214.729312282 -214.729312282 Force two-norm initial, final = 0.698097 1.14823e-11 Force max component initial, final = 0.64142 8.44435e-12 Final line search alpha, max atom move = 1 8.44435e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.341 | 34.341 | 34.341 | 0.0 | 87.43 Neigh | 2.8221 | 2.8221 | 2.8221 | 0.0 | 7.18 Comm | 0.60125 | 0.60125 | 0.60125 | 0.0 | 1.53 Output | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.00 Modify | 0.043312 | 0.043312 | 0.043312 | 0.0 | 0.11 Other | | 1.47 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74986 ave 74986 max 74986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74986 Ave neighs/atom = 646.431 Neighbor list builds = 246 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1829126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829126 -214.65488 -214.65488 33.414606 -72.577128 -16.679894 189.50084 -214.65488 0 1829200 -214.65735 -214.65735 -2.3512638 -3.9317518 -3.9477534 0.8257138 -214.65735 0 1829300 -214.65739 -214.65739 0.047334478 0.63020578 -0.10767001 -0.38053233 -214.65739 0 1829400 -214.65739 -214.65739 0.20061917 0.33061263 0.45457988 -0.18333498 -214.65739 0 1829500 -214.65739 -214.65739 -0.12547591 -0.20088419 -0.049734288 -0.12580926 -214.65739 0 1829600 -214.65739 -214.65739 0.058995628 0.058629191 0.043691483 0.074666209 -214.65739 0 1829619 -214.65739 -214.65739 0.0040558747 0.004448316 0.0047794713 0.0029398368 -214.65739 0 Loop time of 20.7233 on 1 procs for 493 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.654883263 -214.657391003 -214.657391003 Force two-norm initial, final = 0.645963 3.17241e-05 Force max component initial, final = 0.59059 1.48984e-05 Final line search alpha, max atom move = 1 1.48984e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.613 | 18.613 | 18.613 | 0.0 | 89.82 Neigh | 0.88586 | 0.88586 | 0.88586 | 0.0 | 4.27 Comm | 0.44654 | 0.44654 | 0.44654 | 0.0 | 2.15 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.041945 | 0.041945 | 0.041945 | 0.0 | 0.20 Other | | 0.7353 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1829619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829619 -214.59278 -214.59278 29.109061 -66.509442 -12.366196 166.20282 -214.59278 0 1829700 -214.59465 -214.59465 1.1109084 0.55958146 1.1755895 1.5975541 -214.59465 0 1829800 -214.59469 -214.59469 -0.0033732323 -0.058274525 -0.083960926 0.13211575 -214.59469 0 1829900 -214.59469 -214.59469 0.010339468 0.022187154 0.01682078 -0.0079895315 -214.59469 0 1830000 -214.59469 -214.59469 -0.00068962339 0.0031041886 -0.0050727917 -0.00010026699 -214.59469 0 1830100 -214.59469 -214.59469 0.0013890368 0.0017915261 0.0013672484 0.001008336 -214.59469 0 1830200 -214.59469 -214.59469 0.00014026907 0.00011374717 0.00011317884 0.00019388121 -214.59469 0 1830262 -214.59469 -214.59469 2.4736606e-06 8.6678458e-06 -3.6162732e-06 2.3694091e-06 -214.59469 0 Loop time of 26.9027 on 1 procs for 643 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.592784719 -214.594688924 -214.594688924 Force two-norm initial, final = 0.569229 3.08524e-08 Force max component initial, final = 0.518113 2.70326e-08 Final line search alpha, max atom move = 1 2.70326e-08 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.403 | 24.403 | 24.403 | 0.0 | 90.71 Neigh | 1.0036 | 1.0036 | 1.0036 | 0.0 | 3.73 Comm | 0.47378 | 0.47378 | 0.47378 | 0.0 | 1.76 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.001796 | 0.001796 | 0.001796 | 0.0 | 0.01 Other | | 1.02 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1830262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830262 -214.54148 -214.54148 24.268693 -56.777567 -9.0453375 138.62898 -214.54148 0 1830300 -214.5427 -214.5427 -1.6884788 0.19885783 -11.549979 6.2856843 -214.5427 0 1830400 -214.54278 -214.54278 -0.043825619 -0.10507014 -0.11203828 0.085631553 -214.54278 0 1830500 -214.54278 -214.54278 -0.015618286 -0.061277294 -0.061839881 0.076262318 -214.54278 0 1830600 -214.54278 -214.54278 -0.13290631 -0.16063462 -0.035852216 -0.20223209 -214.54278 0 1830700 -214.54278 -214.54278 -0.014103135 -0.010724311 -0.0032313015 -0.028353794 -214.54278 0 1830800 -214.54278 -214.54278 0.0005131364 0.00047937342 -0.00017420045 0.0012342362 -214.54278 0 1830884 -214.54278 -214.54278 0.00030454451 0.00016596658 0.00055504032 0.00019262662 -214.54278 0 Loop time of 25.9061 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.541479979 -214.542783827 -214.542783827 Force two-norm initial, final = 0.476013 2.23206e-06 Force max component initial, final = 0.432255 1.73089e-06 Final line search alpha, max atom move = 1 1.73089e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.707 | 23.707 | 23.707 | 0.0 | 91.51 Neigh | 0.70561 | 0.70561 | 0.70561 | 0.0 | 2.72 Comm | 0.45355 | 0.45355 | 0.45355 | 0.0 | 1.75 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.0016196 | 0.0016196 | 0.0016196 | 0.0 | 0.01 Other | | 1.038 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75138 ave 75138 max 75138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75138 Ave neighs/atom = 647.741 Neighbor list builds = 73 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1830884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830884 -214.50201 -214.50201 18.685509 -44.979888 -6.1312497 107.16767 -214.50201 0 1830900 -214.50265 -214.50265 -2.5969654 -3.6698302 -3.8023308 -0.31873503 -214.50265 0 1831000 -214.50279 -214.50279 -0.10997977 -0.17602688 -0.2194044 0.065491961 -214.50279 0 1831100 -214.50279 -214.50279 -0.22727922 -0.24176091 0.13252919 -0.57260594 -214.50279 0 1831200 -214.50279 -214.50279 -0.18854047 -0.25264137 -0.066661917 -0.24631814 -214.50279 0 1831300 -214.50279 -214.50279 0.01191873 -0.017785946 -0.012300264 0.0658424 -214.50279 0 1831400 -214.50279 -214.50279 -0.0022570866 0.0034808077 -0.0048365008 -0.0054155667 -214.50279 0 1831500 -214.50279 -214.50279 0.0016857189 0.0015477626 0.0024239223 0.0010854718 -214.50279 0 1831552 -214.50279 -214.50279 0.00072425855 0.00054028111 0.0030930224 -0.0014605278 -214.50279 0 Loop time of 27.3913 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.502014797 -214.502789989 -214.502789989 Force two-norm initial, final = 0.369122 1.09359e-05 Force max component initial, final = 0.334221 9.64714e-06 Final line search alpha, max atom move = 1 9.64714e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.14 | 25.14 | 25.14 | 0.0 | 91.78 Neigh | 0.56936 | 0.56936 | 0.56936 | 0.0 | 2.08 Comm | 0.4056 | 0.4056 | 0.4056 | 0.0 | 1.48 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.022126 | 0.022126 | 0.022126 | 0.0 | 0.08 Other | | 1.254 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74650 ave 74650 max 74650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74650 Ave neighs/atom = 643.534 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 : 1831552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831552 -214.4751 -214.4751 12.96896 -30.813858 -3.6020891 73.322826 -214.4751 0 1831600 -214.47545 -214.47545 -4.2970357 -1.5235143 -4.1210317 -7.246561 -214.47545 0 1831700 -214.47547 -214.47547 0.10650043 0.29783377 0.38809176 -0.36642425 -214.47547 0 1831800 -214.47547 -214.47547 0.014384752 -0.00709854 0.019384689 0.030868106 -214.47547 0 1831900 -214.47547 -214.47547 0.020326671 -0.022115012 0.09803736 -0.014942333 -214.47547 0 1832000 -214.47547 -214.47547 0.0019093939 0.0030611471 0.00064185793 0.0020251766 -214.47547 0 1832100 -214.47547 -214.47547 5.0038272e-05 -1.5980263e-05 0.00012141733 4.4677748e-05 -214.47547 0 1832200 -214.47547 -214.47547 3.039446e-06 1.1722878e-05 5.0583903e-07 -3.1103793e-06 -214.47547 0 1832259 -214.47547 -214.47547 8.7721282e-09 1.7828028e-07 -5.660902e-07 4.1412631e-07 -214.47547 0 Loop time of 28.9221 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.475100261 -214.475465926 -214.475465926 Force two-norm initial, final = 0.252547 2.29862e-09 Force max component initial, final = 0.228705 1.76585e-09 Final line search alpha, max atom move = 1 1.76585e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.887 | 26.887 | 26.887 | 0.0 | 92.96 Neigh | 0.5478 | 0.5478 | 0.5478 | 0.0 | 1.89 Comm | 0.46373 | 0.46373 | 0.46373 | 0.0 | 1.60 Output | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.00 Modify | 0.02234 | 0.02234 | 0.02234 | 0.0 | 0.08 Other | | 1.001 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73314 ave 73314 max 73314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73314 Ave neighs/atom = 632.017 Neighbor list builds = 45 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1832259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832259 -214.46118 -214.46118 6.4688019 -16.325915 -1.9914647 37.723786 -214.46118 0 1832300 -214.46128 -214.46128 2.9138945 5.6917837 -0.12797898 3.1778789 -214.46128 0 1832400 -214.46129 -214.46129 0.68459069 0.60172822 1.4047771 0.047266793 -214.46129 0 1832500 -214.46129 -214.46129 -0.023162371 -0.0028122429 0.014643186 -0.081318057 -214.46129 0 1832600 -214.46129 -214.46129 0.010792889 0.0080400067 0.0070658299 0.017272832 -214.46129 0 1832700 -214.46129 -214.46129 0.00070449487 0.00097616384 0.0016672655 -0.00052994474 -214.46129 0 1832800 -214.46129 -214.46129 -0.00023094131 -0.001761608 0.0029732883 -0.0019045043 -214.46129 0 1832834 -214.46129 -214.46129 -0.0013535029 -0.0026102748 -0.00057892825 -0.00087130563 -214.46129 0 Loop time of 23.2956 on 1 procs for 575 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.461183528 -214.46128585 -214.46128585 Force two-norm initial, final = 0.130655 8.88451e-06 Force max component initial, final = 0.117679 8.14353e-06 Final line search alpha, max atom move = 1 8.14353e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.749 | 21.749 | 21.749 | 0.0 | 93.36 Neigh | 0.28848 | 0.28848 | 0.28848 | 0.0 | 1.24 Comm | 0.34349 | 0.34349 | 0.34349 | 0.0 | 1.47 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.021905 | 0.021905 | 0.021905 | 0.0 | 0.09 Other | | 0.8919 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74590 ave 74590 max 74590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74590 Ave neighs/atom = 643.017 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 : 1832834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832834 -214.46047 -214.46047 0.5661398 -0.91033111 0.16211364 2.4466369 -214.46047 0 1832900 -214.46048 -214.46048 0.01990923 0.24054896 -0.20836166 0.027540395 -214.46048 0 1833000 -214.46048 -214.46048 0.0016532032 0.0017973941 0.0047942892 -0.0016320735 -214.46048 0 1833100 -214.46048 -214.46048 0.00018499228 0.0038907461 -0.0017564885 -0.0015792807 -214.46048 0 1833200 -214.46048 -214.46048 -3.6333232e-06 -7.5710166e-06 -2.4086195e-07 -3.088091e-06 -214.46048 0 1833300 -214.46048 -214.46048 8.2545001e-10 7.2573325e-08 -5.8261422e-08 -1.1835553e-08 -214.46048 0 1833400 -214.46048 -214.46048 -6.0807945e-09 -2.2504342e-09 -2.2846005e-09 -1.3707349e-08 -214.46048 0 Loop time of 22.7551 on 1 procs for 566 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.460468094 -214.460475348 -214.460475348 Force two-norm initial, final = 0.0103662 4.52341e-11 Force max component initial, final = 0.00763266 4.27622e-11 Final line search alpha, max atom move = 1 4.27622e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.389 | 21.389 | 21.389 | 0.0 | 94.00 Neigh | 0.024369 | 0.024369 | 0.024369 | 0.0 | 0.11 Comm | 0.27433 | 0.27433 | 0.27433 | 0.0 | 1.21 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0015547 | 0.0015547 | 0.0015547 | 0.0 | 0.01 Other | | 1.065 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74606 ave 74606 max 74606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74606 Ave neighs/atom = 643.155 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 : 1833400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833400 -214.47297 -214.47297 -5.5633803 14.22347 2.0274187 -32.94103 -214.47297 0 1833500 -214.47305 -214.47305 0.17765916 -0.23351017 0.67790272 0.088584934 -214.47305 0 1833600 -214.47305 -214.47305 0.047167498 -0.0016151885 0.041638288 0.1014794 -214.47305 0 1833700 -214.47305 -214.47305 0.024295971 -0.011950694 0.059515435 0.025323171 -214.47305 0 1833800 -214.47305 -214.47305 0.00098554264 -0.0045139026 -0.0064527638 0.013923294 -214.47305 0 1833900 -214.47305 -214.47305 0.002214512 0.006755751 0.002642416 -0.002754631 -214.47305 0 1834000 -214.47305 -214.47305 -0.00095910402 -0.00014374602 -0.00022926782 -0.0025042982 -214.47305 0 1834100 -214.47305 -214.47305 -0.00010059616 -4.081985e-05 -9.0560079e-05 -0.00017040854 -214.47305 0 1834200 -214.47305 -214.47305 1.1811155e-08 4.9465137e-09 -1.3199655e-08 4.3686607e-08 -214.47305 0 1834260 -214.47305 -214.47305 3.5343775e-07 5.0110538e-07 4.4449826e-07 1.1470961e-07 -214.47305 0 Loop time of 34.7852 on 1 procs for 860 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.47296931 -214.473050448 -214.473050448 Force two-norm initial, final = 0.114144 2.1295e-09 Force max component initial, final = 0.102765 1.56314e-09 Final line search alpha, max atom move = 1 1.56314e-09 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.521 | 32.521 | 32.521 | 0.0 | 93.49 Neigh | 0.24414 | 0.24414 | 0.24414 | 0.0 | 0.70 Comm | 0.52923 | 0.52923 | 0.52923 | 0.0 | 1.52 Output | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.00 Modify | 0.018619 | 0.018619 | 0.018619 | 0.0 | 0.05 Other | | 1.472 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74606 ave 74606 max 74606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74606 Ave neighs/atom = 643.155 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 : 1834260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834260 -214.4985 -214.4985 -11.806828 28.162891 3.8126913 -67.396066 -214.4985 0 1834300 -214.49879 -214.49879 0.6264892 -1.6234297 3.1793228 0.32357456 -214.49879 0 1834400 -214.49882 -214.49882 0.030857514 0.79562076 -1.6401464 0.9370982 -214.49882 0 1834500 -214.49882 -214.49882 0.21215715 0.31623143 -0.11511173 0.43535175 -214.49882 0 1834600 -214.49882 -214.49882 0.20506236 0.15646915 0.29580073 0.16291719 -214.49882 0 1834700 -214.49882 -214.49882 -0.023826429 -0.035966447 -0.031034525 -0.0044783136 -214.49882 0 1834800 -214.49882 -214.49882 1.0623066e-05 3.0542268e-06 3.7598069e-05 -8.7830975e-06 -214.49882 0 1834900 -214.49882 -214.49882 1.4810791e-07 4.5519371e-07 -1.4750686e-06 1.4641987e-06 -214.49882 0 1835000 -214.49882 -214.49882 -9.5875847e-09 -1.208005e-09 -9.5049502e-10 -2.6604254e-08 -214.49882 0 1835100 -214.49882 -214.49882 1.3504693e-09 1.7026624e-09 7.2800717e-11 2.2759448e-09 -214.49882 0 1835200 -214.49882 -214.49882 -1.1920767e-09 -9.3969127e-10 -2.357329e-09 -2.7920971e-10 -214.49882 0 1835232 -214.49882 -214.49882 -8.0168274e-10 -3.9019862e-10 -6.250241e-10 -1.3898255e-09 -214.49882 0 Loop time of 39.5914 on 1 procs for 972 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.498498377 -214.498817256 -214.498817256 Force two-norm initial, final = 0.232049 5.072e-12 Force max component initial, final = 0.210243 4.3358e-12 Final line search alpha, max atom move = 1 4.3358e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.881 | 36.881 | 36.881 | 0.0 | 93.16 Neigh | 0.57664 | 0.57664 | 0.57664 | 0.0 | 1.46 Comm | 0.52941 | 0.52941 | 0.52941 | 0.0 | 1.34 Output | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.00 Modify | 0.0027311 | 0.0027311 | 0.0027311 | 0.0 | 0.01 Other | | 1.601 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74622 ave 74622 max 74622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74622 Ave neighs/atom = 643.293 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1835232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835232 -214.53663 -214.53663 -17.544129 41.538452 5.7450804 -99.915919 -214.53663 0 1835300 -214.53731 -214.53731 -0.86349011 -1.0437582 -0.47534594 -1.0713662 -214.53731 0 1835400 -214.53733 -214.53733 0.117831 0.061848719 0.32444452 -0.032800233 -214.53733 0 1835500 -214.53733 -214.53733 -0.14121446 -0.077309276 -0.34725797 0.00092386786 -214.53733 0 1835600 -214.53733 -214.53733 0.029237401 0.019166418 0.026069026 0.042476761 -214.53733 0 1835700 -214.53733 -214.53733 0.0038282927 0.0022877134 -0.002826186 0.012023351 -214.53733 0 1835800 -214.53733 -214.53733 0.0057095931 0.0084317492 0.0054248651 0.0032721651 -214.53733 0 1835900 -214.53733 -214.53733 0.0014818519 0.0051118137 -1.3056904e-05 -0.00065320117 -214.53733 0 1836000 -214.53733 -214.53733 0.0040327406 0.0041948307 0.0041251471 0.003778244 -214.53733 0 1836100 -214.53733 -214.53733 -3.6433485e-06 -2.920826e-06 -4.3901827e-06 -3.6190366e-06 -214.53733 0 1836200 -214.53733 -214.53733 -1.1577627e-09 -2.5584903e-09 -1.7485263e-09 8.3372847e-10 -214.53733 0 1836300 -214.53733 -214.53733 -1.6476092e-08 -4.6122854e-08 -1.778102e-08 1.4475599e-08 -214.53733 0 1836400 -214.53733 -214.53733 1.1519064e-09 1.7074437e-09 1.5286013e-09 2.196742e-10 -214.53733 0 1836493 -214.53733 -214.53733 -2.8278858e-10 -4.3179377e-10 1.0572893e-10 -5.2230089e-10 -214.53733 0 Loop time of 51.326 on 1 procs for 1261 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.536626361 -214.537328206 -214.537328206 Force two-norm initial, final = 0.343689 2.42283e-12 Force max component initial, final = 0.311658 1.62929e-12 Final line search alpha, max atom move = 1 1.62929e-12 Iterations, force evaluations = 1261 2522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.834 | 47.834 | 47.834 | 0.0 | 93.20 Neigh | 0.66993 | 0.66993 | 0.66993 | 0.0 | 1.31 Comm | 1.0558 | 1.0558 | 1.0558 | 0.0 | 2.06 Output | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.00 Modify | 0.0036228 | 0.0036228 | 0.0036228 | 0.0 | 0.01 Other | | 1.762 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74674 ave 74674 max 74674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74674 Ave neighs/atom = 643.741 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 : 1836493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836493 -214.58668 -214.58668 -22.670911 52.857994 8.5585262 -129.42925 -214.58668 0 1836500 -214.58747 -214.58747 5.7393042 0.80535347 5.2211175 11.191442 -214.58747 0 1836600 -214.58787 -214.58787 0.97256429 1.8369917 2.1228151 -1.0421139 -214.58787 0 1836700 -214.58787 -214.58787 0.037082519 0.32527948 -0.4540349 0.24000297 -214.58787 0 1836800 -214.58787 -214.58787 -0.083582054 -0.19781278 -0.092016737 0.039083359 -214.58787 0 1836900 -214.58787 -214.58787 0.012140109 0.017907734 0.001558811 0.016953782 -214.58787 0 1837000 -214.58787 -214.58787 0.0014384646 -0.0025030301 0.00195668 0.004861744 -214.58787 0 1837100 -214.58787 -214.58787 4.7522566e-06 1.3862827e-05 -1.0481032e-06 1.4420465e-06 -214.58787 0 1837200 -214.58787 -214.58787 -2.515565e-07 9.8711172e-08 -4.6564684e-07 -3.8773382e-07 -214.58787 0 1837300 -214.58787 -214.58787 -3.9467029e-09 1.2258851e-09 -4.0255103e-09 -9.0404835e-09 -214.58787 0 1837400 -214.58787 -214.58787 -1.1100177e-09 -1.0404724e-09 -1.290002e-09 -9.9957863e-10 -214.58787 0 1837500 -214.58787 -214.58787 9.8511462e-10 8.6324978e-09 -5.0428335e-09 -6.3432048e-10 -214.58787 0 1837549 -214.58787 -214.58787 -4.9278601e-10 -1.4652582e-09 2.484813e-10 -2.6158119e-10 -214.58787 0 Loop time of 43.0997 on 1 procs for 1056 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.586677487 -214.587874867 -214.587874867 Force two-norm initial, final = 0.444279 5.45664e-12 Force max component initial, final = 0.403656 4.56814e-12 Final line search alpha, max atom move = 1 4.56814e-12 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.847 | 39.847 | 39.847 | 0.0 | 92.45 Neigh | 0.80168 | 0.80168 | 0.80168 | 0.0 | 1.86 Comm | 0.66632 | 0.66632 | 0.66632 | 0.0 | 1.55 Output | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.00 Modify | 0.0029244 | 0.0029244 | 0.0029244 | 0.0 | 0.01 Other | | 1.781 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1837549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837549 -214.64762 -214.64762 -27.34548 61.576334 11.703463 -155.31624 -214.64762 0 1837600 -214.64927 -214.64927 18.509955 22.631266 4.9721451 27.926452 -214.64927 0 1837700 -214.64938 -214.64938 -0.96585782 -0.58573792 -1.0785501 -1.2332854 -214.64938 0 1837800 -214.64938 -214.64938 -0.12386955 0.0071510785 0.23249433 -0.61125405 -214.64938 0 1837900 -214.64938 -214.64938 -0.14787097 -0.1989719 -0.23297611 -0.011664909 -214.64938 0 1838000 -214.64938 -214.64938 0.013330999 -0.010463887 0.014582602 0.035874282 -214.64938 0 1838100 -214.64938 -214.64938 0.0040922988 -0.0083434339 0.0039771065 0.016643224 -214.64938 0 1838200 -214.64938 -214.64938 0.00471947 0.0010888554 0.0012689616 0.011800593 -214.64938 0 1838300 -214.64938 -214.64938 -6.5130839e-07 -1.5124908e-06 1.6801889e-06 -2.1216232e-06 -214.64938 0 1838400 -214.64938 -214.64938 1.4615191e-05 1.6621477e-06 1.4157422e-05 2.8026004e-05 -214.64938 0 1838500 -214.64938 -214.64938 -4.7740614e-07 -3.1537553e-07 6.6444925e-07 -1.7812921e-06 -214.64938 0 1838600 -214.64938 -214.64938 -1.3881472e-09 -9.4440275e-09 -3.6475352e-09 8.927121e-09 -214.64938 0 Loop time of 43.6032 on 1 procs for 1051 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.647623292 -214.649381717 -214.649381717 Force two-norm initial, final = 0.531292 6.20837e-11 Force max component initial, final = 0.484299 2.94353e-11 Final line search alpha, max atom move = 1 2.94353e-11 Iterations, force evaluations = 1051 2101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.538 | 39.538 | 39.538 | 0.0 | 90.68 Neigh | 1.2873 | 1.2873 | 1.2873 | 0.0 | 2.95 Comm | 0.81682 | 0.81682 | 0.81682 | 0.0 | 1.87 Output | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.00 Modify | 0.0029542 | 0.0029542 | 0.0029542 | 0.0 | 0.01 Other | | 1.958 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1838600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838600 -214.718 -214.718 -30.910236 67.945775 15.79897 -176.47545 -214.718 0 1838700 -214.72028 -214.72028 1.4043743 -3.0451946 1.1138929 6.1444246 -214.72028 0 1838800 -214.72031 -214.72031 -0.59359778 -0.011284516 -0.063971388 -1.7055374 -214.72031 0 1838900 -214.72032 -214.72032 -0.71430769 -0.28293276 -1.2674051 -0.59258523 -214.72032 0 1839000 -214.72033 -214.72033 -1.1300404 -1.2283265 -1.1339818 -1.0278129 -214.72033 0 1839100 -214.72033 -214.72033 -0.58149247 -0.96759563 0.013595768 -0.79047756 -214.72033 0 1839200 -214.72033 -214.72033 0.18086789 0.24332221 0.38364061 -0.084359141 -214.72033 0 1839300 -214.72033 -214.72033 0.17598645 0.15596877 -0.17606826 0.54805883 -214.72033 0 1839400 -214.72033 -214.72033 -0.032036773 -0.002513389 -0.054424319 -0.039172611 -214.72033 0 1839500 -214.72033 -214.72033 -0.00022343904 0.0016065063 -0.0015487847 -0.00072803873 -214.72033 0 1839600 -214.72033 -214.72033 -0.00011282119 0.00053882907 0.00020153737 -0.00107883 -214.72033 0 1839700 -214.72033 -214.72033 -2.8070795e-08 2.2389555e-07 -2.6697029e-07 -4.1137653e-08 -214.72033 0 1839800 -214.72033 -214.72033 1.4069447e-10 3.7006267e-09 -2.187321e-09 -1.0912223e-09 -214.72033 0 1839900 -214.72033 -214.72033 7.6610555e-09 6.8474708e-09 9.6188414e-09 6.5168543e-09 -214.72033 0 1840000 -214.72033 -214.72033 1.0444701e-09 2.6814969e-09 4.7245908e-10 -2.0545662e-11 -214.72033 0 1840038 -214.72033 -214.72033 -7.1096803e-10 -1.6358925e-09 -1.4685341e-09 9.7152249e-10 -214.72033 0 Loop time of 59.2008 on 1 procs for 1438 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.718003491 -214.720331617 -214.720331617 Force two-norm initial, final = 0.60201 7.57566e-12 Force max component initial, final = 0.550152 5.09731e-12 Final line search alpha, max atom move = 1 5.09731e-12 Iterations, force evaluations = 1438 2876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.579 | 54.579 | 54.579 | 0.0 | 92.19 Neigh | 1.0891 | 1.0891 | 1.0891 | 0.0 | 1.84 Comm | 0.85255 | 0.85255 | 0.85255 | 0.0 | 1.44 Output | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.00 Modify | 0.0039973 | 0.0039973 | 0.0039973 | 0.0 | 0.01 Other | | 2.676 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74954 ave 74954 max 74954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74954 Ave neighs/atom = 646.155 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1840038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840038 -214.79585 -214.79585 -33.641392 69.97724 20.46109 -191.36251 -214.79585 0 1840100 -214.79853 -214.79853 -0.9439172 -0.53880222 -0.60032049 -1.6926289 -214.79853 0 1840200 -214.79867 -214.79867 0.61368932 1.6330698 0.52935516 -0.32135698 -214.79867 0 1840300 -214.79867 -214.79867 0.17536455 0.72061666 -0.15222653 -0.042296481 -214.79867 0 1840400 -214.79867 -214.79867 -0.65106793 -0.59694924 -0.25384917 -1.1024054 -214.79867 0 1840500 -214.79867 -214.79867 -0.046990737 0.012220449 -0.10039925 -0.052793407 -214.79867 0 1840600 -214.79867 -214.79867 0.012202293 0.010757209 0.0062689879 0.019580681 -214.79867 0 1840700 -214.79867 -214.79867 0.0046173424 0.00018790986 0.0076663908 0.0059977265 -214.79867 0 1840800 -214.79867 -214.79867 3.3041422e-06 -3.9136871e-06 9.1725618e-06 4.6535519e-06 -214.79867 0 1840836 -214.79867 -214.79867 3.3764293e-06 -1.1521057e-05 1.0857514e-05 1.0792831e-05 -214.79867 0 Loop time of 33.1431 on 1 procs for 798 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.795848796 -214.798673269 -214.798673269 Force two-norm initial, final = 0.649836 6.0161e-08 Force max component initial, final = 0.596411 3.58882e-08 Final line search alpha, max atom move = 1 3.58882e-08 Iterations, force evaluations = 798 1595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.95 | 29.95 | 29.95 | 0.0 | 90.36 Neigh | 1.0457 | 1.0457 | 1.0457 | 0.0 | 3.15 Comm | 0.75661 | 0.75661 | 0.75661 | 0.0 | 2.28 Output | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.00 Modify | 0.0022223 | 0.0022223 | 0.0022223 | 0.0 | 0.01 Other | | 1.389 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75010 ave 75010 max 75010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75010 Ave neighs/atom = 646.638 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1840836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840836 -214.87859 -214.87859 -35.625821 67.502999 25.725353 -200.10582 -214.87859 0 1840900 -214.88154 -214.88154 1.1705591 -0.95423284 -0.39533274 4.8612429 -214.88154 0 1841000 -214.88176 -214.88176 1.4377004 1.0816751 3.5736017 -0.34217579 -214.88176 0 1841100 -214.88176 -214.88176 0.011786809 0.068769928 0.064098131 -0.097507632 -214.88176 0 1841200 -214.88176 -214.88176 -0.093107534 -0.018849212 -0.096196065 -0.16427732 -214.88176 0 1841300 -214.88176 -214.88176 -0.0060564765 0.0081693414 -0.015930064 -0.010408707 -214.88176 0 1841400 -214.88176 -214.88176 -0.0011585464 -0.0013759446 -0.0024174473 0.00031775275 -214.88176 0 1841500 -214.88176 -214.88176 -1.3480941e-05 0.00016952757 -1.9798092e-05 -0.0001901723 -214.88176 0 1841600 -214.88176 -214.88176 -7.0407255e-06 -6.1401341e-06 -5.9845253e-06 -8.9975171e-06 -214.88176 0 1841607 -214.88176 -214.88176 -4.4489782e-09 -3.5643493e-07 -4.0210969e-07 7.4519768e-07 -214.88176 0 Loop time of 32.3418 on 1 procs for 771 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -214.878590416 -214.881764959 -214.881764959 Force two-norm initial, final = 0.675262 4.48272e-09 Force max component initial, final = 0.623493 2.32245e-09 Final line search alpha, max atom move = 0.5 1.16123e-09 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.085 | 29.085 | 29.085 | 0.0 | 89.93 Neigh | 1.1705 | 1.1705 | 1.1705 | 0.0 | 3.62 Comm | 0.63401 | 0.63401 | 0.63401 | 0.0 | 1.96 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.00 Modify | 0.002219 | 0.002219 | 0.002219 | 0.0 | 0.01 Other | | 1.449 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75042 ave 75042 max 75042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75042 Ave neighs/atom = 646.914 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1841607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841607 -214.96301 -214.96301 -35.635127 60.501925 32.724945 -200.13225 -214.96301 0 1841700 -214.9662 -214.9662 6.1669913 4.2646521 5.2997742 8.9365475 -214.9662 0 1841800 -214.96629 -214.96629 0.079941795 0.21053654 0.012625142 0.016663699 -214.96629 0 1841900 -214.96629 -214.96629 -0.032352873 -0.056907422 -0.33991707 0.29976587 -214.96629 0 1842000 -214.96629 -214.96629 -0.35490552 -0.10142635 -0.23793902 -0.72535119 -214.96629 0 1842100 -214.96629 -214.96629 -0.011668018 -0.02322286 -0.010239854 -0.0015413417 -214.96629 0 1842200 -214.96629 -214.96629 -0.017817709 -0.029674669 -0.0057118437 -0.018066615 -214.96629 0 1842300 -214.96629 -214.96629 0.015234494 0.0050812635 0.024190251 0.016431969 -214.96629 0 1842400 -214.96629 -214.96629 0.00030308332 -0.0016459688 -0.0008076192 0.0033628379 -214.96629 0 1842442 -214.96629 -214.96629 -0.0011152743 -0.0016531472 -0.0017941233 0.0001014477 -214.96629 0 Loop time of 35.1089 on 1 procs for 835 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.963008476 -214.966293174 -214.966293174 Force two-norm initial, final = 0.671923 8.39692e-06 Force max component initial, final = 0.623403 5.58711e-06 Final line search alpha, max atom move = 1 5.58711e-06 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.683 | 31.683 | 31.683 | 0.0 | 90.24 Neigh | 1.3539 | 1.3539 | 1.3539 | 0.0 | 3.86 Comm | 0.62589 | 0.62589 | 0.62589 | 0.0 | 1.78 Output | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.00 Modify | 0.0022678 | 0.0022678 | 0.0022678 | 0.0 | 0.01 Other | | 1.444 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1842442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842442 -215.04528 -215.04528 -34.499475 47.947685 40.043763 -191.48987 -215.04528 0 1842500 -215.04827 -215.04827 7.7199279 10.958663 1.6593833 10.541737 -215.04827 0 1842600 -215.04838 -215.04838 -0.22229776 -0.21605293 -0.10637628 -0.34446405 -215.04838 0 1842700 -215.04838 -215.04838 -0.46621959 -0.29012157 -0.51484758 -0.59368963 -215.04838 0 1842800 -215.04838 -215.04838 0.001235969 -0.00031149719 0.0055263092 -0.0015069051 -215.04838 0 1842900 -215.04838 -215.04838 -0.0022823426 0.0054254445 -0.0064877323 -0.0057847399 -215.04838 0 1842908 -215.04838 -215.04838 -0.00042579715 0.00060447726 -0.0016509294 -0.00023093932 -215.04838 0 Loop time of 19.9791 on 1 procs for 466 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.045276545 -215.048379037 -215.048379037 Force two-norm initial, final = 0.639745 1.17765e-05 Force max component initial, final = 0.596322 5.13966e-06 Final line search alpha, max atom move = 1 5.13966e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.726 | 17.726 | 17.726 | 0.0 | 88.72 Neigh | 1.0609 | 1.0609 | 1.0609 | 0.0 | 5.31 Comm | 0.317 | 0.317 | 0.317 | 0.0 | 1.59 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0013592 | 0.0013592 | 0.0013592 | 0.0 | 0.01 Other | | 0.8736 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1842908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842908 -215.12114 -215.12114 -31.903265 30.213589 48.217023 -174.14041 -215.12114 0 1843000 -215.1237 -215.1237 1.9995439 -1.2777111 3.3225652 3.9537776 -215.1237 0 1843100 -215.12377 -215.12377 -0.45446799 -0.5030016 -0.65579676 -0.2046056 -215.12377 0 1843200 -215.12377 -215.12377 -0.18874859 -0.085509811 -0.10034072 -0.38039524 -215.12377 0 1843300 -215.12377 -215.12377 -0.063380927 -0.28958133 0.02591583 0.073522716 -215.12377 0 1843400 -215.12377 -215.12377 -0.13307006 -0.23954773 -0.063006082 -0.09665636 -215.12377 0 1843500 -215.12377 -215.12377 -0.018674269 -0.060661521 0.032677015 -0.028038301 -215.12377 0 1843600 -215.12377 -215.12377 0.028976763 -0.020020177 -0.026608384 0.13355885 -215.12377 0 1843700 -215.12377 -215.12377 -0.0077118799 -0.011951334 -0.0099190468 -0.0012652591 -215.12377 0 1843800 -215.12377 -215.12377 -0.00057060314 -0.00081052811 -0.0018994829 0.00099820161 -215.12377 0 1843900 -215.12377 -215.12377 -2.2829783e-06 -1.5137676e-06 -3.45869e-06 -1.8764773e-06 -215.12377 0 1844000 -215.12377 -215.12377 3.5919816e-08 1.2938562e-06 -1.0984111e-06 -8.7685723e-08 -215.12377 0 1844100 -215.12377 -215.12377 -8.1230037e-09 -3.0431824e-09 -2.5608973e-08 4.2831444e-09 -215.12377 0 1844200 -215.12377 -215.12377 4.286496e-10 3.196133e-10 3.8313716e-10 5.8319835e-10 -215.12377 0 1844213 -215.12377 -215.12377 -7.1153468e-11 4.4683769e-10 5.3577226e-10 -1.1960704e-09 -215.12377 0 Loop time of 57.3628 on 1 procs for 1305 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 = -215.121138848 -215.123769149 -215.123769149 Force two-norm initial, final = 0.581899 4.76148e-12 Force max component initial, final = 0.542158 3.72478e-12 Final line search alpha, max atom move = 1 3.72478e-12 Iterations, force evaluations = 1305 2610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.105 | 52.105 | 52.105 | 0.0 | 90.83 Neigh | 1.777 | 1.777 | 1.777 | 0.0 | 3.10 Comm | 1.0097 | 1.0097 | 1.0097 | 0.0 | 1.76 Output | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.00 Modify | 0.044842 | 0.044842 | 0.044842 | 0.0 | 0.08 Other | | 2.426 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 156 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1844213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844213 -215.18633 -215.18633 -27.235597 9.102031 56.993861 -147.80268 -215.18633 0 1844300 -215.18819 -215.18819 -2.0417288 -5.9101517 -2.6849843 2.4699497 -215.18819 0 1844400 -215.18828 -215.18828 -1.0187517 -1.5809493 0.33930639 -1.8146122 -215.18828 0 1844500 -215.18828 -215.18828 -0.098679438 -0.0217084 0.16077559 -0.4351055 -215.18828 0 1844600 -215.18828 -215.18828 -0.075995172 0.24846981 -0.24065899 -0.23579633 -215.18828 0 1844700 -215.18828 -215.18828 -0.0049465297 -0.0063692567 -0.0047810785 -0.0036892538 -215.18828 0 1844800 -215.18828 -215.18828 1.4169649e-05 8.4049565e-05 -0.0001285253 8.6984681e-05 -215.18828 0 1844900 -215.18828 -215.18828 3.21942e-06 4.7634097e-07 2.0565823e-06 7.1253368e-06 -215.18828 0 1845000 -215.18828 -215.18828 1.6511995e-08 6.8011595e-09 -4.2535625e-08 8.527045e-08 -215.18828 0 1845100 -215.18828 -215.18828 1.5451415e-09 1.0275937e-09 -1.623998e-08 1.984781e-08 -215.18828 0 1845178 -215.18828 -215.18828 5.1764782e-11 -8.9710847e-10 1.0202048e-10 9.5038234e-10 -215.18828 0 Loop time of 43.0056 on 1 procs for 965 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 = -215.186333935 -215.188282347 -215.188282347 Force two-norm initial, final = 0.503643 4.86077e-12 Force max component initial, final = 0.460058 2.95894e-12 Final line search alpha, max atom move = 1 2.95894e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.658 | 38.658 | 38.658 | 0.0 | 89.89 Neigh | 1.7353 | 1.7353 | 1.7353 | 0.0 | 4.04 Comm | 0.88949 | 0.88949 | 0.88949 | 0.0 | 2.07 Output | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.00 Modify | 0.019017 | 0.019017 | 0.019017 | 0.0 | 0.04 Other | | 1.703 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 140 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1845178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845178 -215.23721 -215.23721 -20.568708 -14.489786 65.754368 -112.97071 -215.23721 0 1845200 -215.23824 -215.23824 2.2790788 2.0282172 1.8768081 2.9322111 -215.23824 0 1845300 -215.23836 -215.23836 2.9451985 2.4387488 1.154601 5.2422456 -215.23836 0 1845400 -215.23838 -215.23838 0.58669566 1.1526436 0.33091005 0.27653329 -215.23838 0 1845500 -215.2384 -215.2384 -0.1943657 0.83248986 -0.73973019 -0.67585676 -215.2384 0 1845600 -215.2384 -215.2384 0.095334224 0.023169004 0.14541916 0.11741451 -215.2384 0 1845700 -215.2384 -215.2384 -0.024979613 -0.092274562 -0.022113655 0.039449378 -215.2384 0 1845800 -215.2384 -215.2384 -0.0026390062 -0.0040444409 0.00089912381 -0.0047717014 -215.2384 0 1845900 -215.2384 -215.2384 0.00022047619 0.00030202811 0.00024674711 0.00011265336 -215.2384 0 1845951 -215.2384 -215.2384 3.017964e-06 3.2041478e-06 3.766006e-06 2.0837382e-06 -215.2384 0 Loop time of 34.8607 on 1 procs for 773 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 = -215.237208848 -215.238403124 -215.238403124 Force two-norm initial, final = 0.41643 5.36049e-08 Force max component initial, final = 0.351574 1.17157e-08 Final line search alpha, max atom move = 0.5 5.85786e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.071 | 31.071 | 31.071 | 0.0 | 89.13 Neigh | 1.6911 | 1.6911 | 1.6911 | 0.0 | 4.85 Comm | 0.67941 | 0.67941 | 0.67941 | 0.0 | 1.95 Output | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.00 Modify | 0.023304 | 0.023304 | 0.023304 | 0.0 | 0.07 Other | | 1.396 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 138 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1845951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845951 -215.27138 -215.27138 -13.715493 -38.725978 73.22853 -75.649032 -215.27138 0 1846000 -215.27193 -215.27193 -4.4192376 -4.4244696 -11.802273 2.9690298 -215.27193 0 1846100 -215.27195 -215.27195 -0.082795265 0.064729501 -0.36296344 0.049848146 -215.27195 0 1846200 -215.27195 -215.27195 0.14751585 0.36432066 -0.077772668 0.15599957 -215.27195 0 1846300 -215.27195 -215.27195 -0.1579928 -0.050130242 -0.095490371 -0.32835779 -215.27195 0 1846400 -215.27195 -215.27195 0.0034472421 -0.029929837 0.033014507 0.007257056 -215.27195 0 1846466 -215.27195 -215.27195 -0.0020915219 -0.004664119 0.00035029338 -0.0019607402 -215.27195 0 Loop time of 22.8002 on 1 procs for 515 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 = -215.271376099 -215.271951082 -215.271951082 Force two-norm initial, final = 0.352897 1.58001e-05 Force max component initial, final = 0.235394 1.45143e-05 Final line search alpha, max atom move = 1 1.45143e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.828 | 20.828 | 20.828 | 0.0 | 91.35 Neigh | 0.66888 | 0.66888 | 0.66888 | 0.0 | 2.93 Comm | 0.35519 | 0.35519 | 0.35519 | 0.0 | 1.56 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0015261 | 0.0015261 | 0.0015261 | 0.0 | 0.01 Other | | 0.9464 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74966 ave 74966 max 74966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74966 Ave neighs/atom = 646.259 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 : 1846466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846466 -215.2883 -215.2883 -6.6841178 -60.937657 77.846122 -36.960819 -215.2883 0 1846500 -215.28849 -215.28849 -0.62837551 0.62917537 -1.9968023 -0.51749966 -215.28849 0 1846600 -215.2885 -215.2885 -0.0012226524 1.4954682 -1.1845599 -0.31457631 -215.2885 0 1846700 -215.2885 -215.2885 -0.45385299 -0.68165784 0.099369162 -0.7792703 -215.2885 0 1846800 -215.2885 -215.2885 -0.24273724 -0.70008409 -0.27880534 0.25067771 -215.2885 0 1846900 -215.2885 -215.2885 -0.19533767 -0.17361223 -0.33104197 -0.081358803 -215.2885 0 1847000 -215.2885 -215.2885 -0.11516429 -0.20345309 -0.099144888 -0.04289489 -215.2885 0 1847100 -215.2885 -215.2885 -0.12113046 -0.085031507 -0.17597003 -0.10238985 -215.2885 0 1847200 -215.2885 -215.2885 -0.017163343 0.007945175 -0.036654669 -0.022780534 -215.2885 0 1847300 -215.2885 -215.2885 -0.00085808262 0.0014925139 -0.0081863273 0.0041195656 -215.2885 0 1847400 -215.2885 -215.2885 -3.8026072e-05 -3.0893121e-05 -4.0333331e-05 -4.2851763e-05 -215.2885 0 1847500 -215.2885 -215.2885 -8.143762e-08 -8.9261999e-08 -2.0476632e-08 -1.3457423e-07 -215.2885 0 1847600 -215.2885 -215.2885 8.4909935e-10 5.8680828e-09 3.848754e-09 -7.1695387e-09 -215.2885 0 Loop time of 48.7185 on 1 procs for 1134 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 = -215.288299029 -215.288501694 -215.288501694 Force two-norm initial, final = 0.329439 7.91988e-11 Force max component initial, final = 0.24221 2.23088e-11 Final line search alpha, max atom move = 1 2.23088e-11 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.565 | 45.565 | 45.565 | 0.0 | 93.53 Neigh | 0.26613 | 0.26613 | 0.26613 | 0.0 | 0.55 Comm | 0.84951 | 0.84951 | 0.84951 | 0.0 | 1.74 Output | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.00 Modify | 0.019537 | 0.019537 | 0.019537 | 0.0 | 0.04 Other | | 2.018 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 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 : 1847600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847600 -215.28939 -215.28939 -0.26746587 -79.386933 80.318199 -1.7336639 -215.28939 0 1847700 -215.28948 -215.28948 0.096791413 0.092834864 -0.17958436 0.37712374 -215.28948 0 1847800 -215.28948 -215.28948 -0.084336058 -0.11559509 -0.26260626 0.12519317 -215.28948 0 1847900 -215.28948 -215.28948 0.057323403 -0.079276325 0.052095942 0.19915059 -215.28948 0 1848000 -215.28948 -215.28948 0.011630494 0.021229818 -0.0028522137 0.016513877 -215.28948 0 1848100 -215.28948 -215.28948 1.5484681e-06 -1.4631317e-05 2.5683933e-05 -6.4072112e-06 -215.28948 0 1848200 -215.28948 -215.28948 4.0488145e-08 1.3998783e-07 1.2162771e-07 -1.401511e-07 -215.28948 0 1848300 -215.28948 -215.28948 1.9953933e-08 5.0007228e-08 -2.4889705e-08 3.4744275e-08 -215.28948 0 1848307 -215.28948 -215.28948 -2.1282989e-10 5.9764726e-09 -3.0421817e-09 -3.5727806e-09 -215.28948 0 Loop time of 30.1392 on 1 procs for 707 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 = -215.289386838 -215.289484518 -215.289484518 Force two-norm initial, final = 0.351458 2.70248e-11 Force max component initial, final = 0.249892 1.86011e-11 Final line search alpha, max atom move = 1 1.86011e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.65 | 28.65 | 28.65 | 0.0 | 95.06 Neigh | 0.099508 | 0.099508 | 0.099508 | 0.0 | 0.33 Comm | 0.39303 | 0.39303 | 0.39303 | 0.0 | 1.30 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.0019717 | 0.0019717 | 0.0019717 | 0.0 | 0.01 Other | | 0.9948 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1848307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848307 -215.27763 -215.27763 4.9625196 -90.601906 78.57537 26.914095 -215.27763 0 1848400 -215.2778 -215.2778 -0.15107929 -0.038945087 -0.6490277 0.23473491 -215.2778 0 1848500 -215.2778 -215.2778 -0.44910406 -0.020511019 -0.53436194 -0.79243921 -215.2778 0 1848600 -215.2778 -215.2778 -0.58916274 -0.57081679 -0.63999179 -0.55667963 -215.2778 0 1848700 -215.2778 -215.2778 0.05761245 0.0868816 0.080754167 0.0052015822 -215.2778 0 1848800 -215.2778 -215.2778 -0.00045122621 1.5883662e-05 -0.00019809312 -0.0011714692 -215.2778 0 1848900 -215.2778 -215.2778 -0.00011404471 -0.00073300032 -0.00087776724 0.0012686334 -215.2778 0 1849000 -215.2778 -215.2778 3.0859626e-06 2.2779286e-06 4.8170183e-06 2.1629411e-06 -215.2778 0 1849022 -215.2778 -215.2778 7.5434041e-07 -1.9727626e-06 4.6917576e-06 -4.5597374e-07 -215.2778 0 Loop time of 30.7759 on 1 procs for 715 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 = -215.277631742 -215.277801266 -215.277801266 Force two-norm initial, final = 0.382882 1.64504e-08 Force max component initial, final = 0.281887 1.45926e-08 Final line search alpha, max atom move = 1 1.45926e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.543 | 28.543 | 28.543 | 0.0 | 92.74 Neigh | 0.33284 | 0.33284 | 0.33284 | 0.0 | 1.08 Comm | 0.36442 | 0.36442 | 0.36442 | 0.0 | 1.18 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.0029604 | 0.0029604 | 0.0029604 | 0.0 | 0.01 Other | | 1.533 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74418 ave 74418 max 74418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74418 Ave neighs/atom = 641.534 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1849022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849022 -215.29136 -215.29136 -5.7610612 1.4247808 12.09176 -30.799725 -215.29136 0 1849100 -215.29144 -215.29144 2.5507951 0.1847982 2.5977606 4.8698266 -215.29144 0 1849200 -215.29144 -215.29144 -0.20887108 -0.23077971 -0.28440267 -0.11143086 -215.29144 0 1849300 -215.29144 -215.29144 -0.11017507 -0.064367632 -0.043923949 -0.22223364 -215.29144 0 1849400 -215.29144 -215.29144 -0.28633375 -0.20067195 -0.30748583 -0.35084347 -215.29144 0 1849500 -215.29144 -215.29144 0.0017611284 -0.00037923842 -0.0096263081 0.015288932 -215.29144 0 1849600 -215.29144 -215.29144 0.00028737967 -1.0924944e-05 0.00089605024 -2.2986294e-05 -215.29144 0 1849617 -215.29144 -215.29144 -0.00027641889 -0.00011439799 -0.00052559637 -0.0001892623 -215.29144 0 Loop time of 26.5586 on 1 procs for 595 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 = -215.291356197 -215.29144494 -215.29144494 Force two-norm initial, final = 0.105167 2.23193e-06 Force max component initial, final = 0.0958289 1.63516e-06 Final line search alpha, max atom move = 1 1.63516e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.998 | 23.998 | 23.998 | 0.0 | 90.36 Neigh | 1.0512 | 1.0512 | 1.0512 | 0.0 | 3.96 Comm | 0.53344 | 0.53344 | 0.53344 | 0.0 | 2.01 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.018108 | 0.018108 | 0.018108 | 0.0 | 0.07 Other | | 0.9571 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74422 ave 74422 max 74422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74422 Ave neighs/atom = 641.569 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1849617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849617 -215.27262 -215.27262 7.5672216 -96.807714 77.622906 41.886473 -215.27262 0 1849700 -215.27289 -215.27289 -0.39067575 -2.2877691 3.0861538 -1.9704119 -215.27289 0 1849800 -215.27289 -215.27289 0.051797268 0.11910476 0.5377371 -0.50145005 -215.27289 0 1849900 -215.27289 -215.27289 0.004070045 -0.26887405 0.092959745 0.18812444 -215.27289 0 1850000 -215.27289 -215.27289 0.097617052 0.18660581 -0.083978731 0.19022407 -215.27289 0 1850100 -215.27289 -215.27289 0.0014616061 -0.0071253349 7.2225705e-05 0.011437927 -215.27289 0 1850200 -215.27289 -215.27289 0.0010252559 -0.0011357105 -0.0010273482 0.0052388264 -215.27289 0 1850300 -215.27289 -215.27289 0.00052920966 0.00092036809 -0.0034415706 0.0041088314 -215.27289 0 1850400 -215.27289 -215.27289 2.7069359e-06 4.5954617e-06 4.3292994e-06 -8.039534e-07 -215.27289 0 1850500 -215.27289 -215.27289 -5.6161956e-07 -3.582748e-07 -3.644953e-07 -9.6208856e-07 -215.27289 0 1850600 -215.27289 -215.27289 3.5324242e-10 -4.0523962e-08 -3.4428979e-08 7.6012668e-08 -215.27289 0 1850700 -215.27289 -215.27289 -2.1241478e-08 -3.2395405e-08 5.8380846e-09 -3.7167114e-08 -215.27289 0 1850800 -215.27289 -215.27289 2.5756755e-09 8.3381412e-09 -6.5079504e-09 5.8968357e-09 -215.27289 0 1850900 -215.27289 -215.27289 -3.6120731e-10 -1.8818012e-10 -3.6274462e-10 -5.3269719e-10 -215.27289 0 1851000 -215.27289 -215.27289 1.2140892e-10 7.5972011e-11 1.5306484e-12 2.8672411e-10 -215.27289 0 1851001 -215.27289 -215.27289 -6.8723229e-11 2.3539422e-11 1.2074867e-10 -3.5045777e-10 -215.27289 0 Loop time of 58.7239 on 1 procs for 1384 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 = -215.272623475 -215.272888963 -215.272888963 Force two-norm initial, final = 0.408503 1.34872e-12 Force max component initial, final = 0.301193 1.09028e-12 Final line search alpha, max atom move = 1 1.09028e-12 Iterations, force evaluations = 1384 2767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.05 | 55.05 | 55.05 | 0.0 | 93.74 Neigh | 0.51859 | 0.51859 | 0.51859 | 0.0 | 0.88 Comm | 0.92083 | 0.92083 | 0.92083 | 0.0 | 1.57 Output | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.00 Modify | 0.02433 | 0.02433 | 0.02433 | 0.0 | 0.04 Other | | 2.21 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74238 ave 74238 max 74238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74238 Ave neighs/atom = 639.983 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1851001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851001 -215.24884 -215.24884 10.315551 -94.154653 70.06815 55.033155 -215.24884 0 1851100 -215.24919 -215.24919 -1.2849365 -1.180791 -0.14243137 -2.5315872 -215.24919 0 1851200 -215.24919 -215.24919 -0.30579814 0.10264787 -0.43469918 -0.58534312 -215.24919 0 1851300 -215.24919 -215.24919 0.21903002 0.46579144 -0.045615194 0.23691382 -215.24919 0 1851400 -215.24919 -215.24919 -0.14010095 -0.22195865 -0.1583835 -0.039960689 -215.24919 0 1851500 -215.24919 -215.24919 0.00087252177 0.0010965251 0.0011230575 0.00039798267 -215.24919 0 1851600 -215.24919 -215.24919 2.2810359e-06 -1.3333528e-05 0.00015019816 -0.00013002153 -215.24919 0 1851691 -215.24919 -215.24919 2.7048055e-07 2.9804316e-07 2.4038606e-07 2.7301244e-07 -215.24919 0 Loop time of 28.1027 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.248838093 -215.249190732 -215.249190732 Force two-norm initial, final = 0.405025 2.82037e-09 Force max component initial, final = 0.292952 9.27755e-10 Final line search alpha, max atom move = 1 9.27755e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.429 | 26.429 | 26.429 | 0.0 | 94.05 Neigh | 0.44991 | 0.44991 | 0.44991 | 0.0 | 1.60 Comm | 0.45565 | 0.45565 | 0.45565 | 0.0 | 1.62 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.0019073 | 0.0019073 | 0.0019073 | 0.0 | 0.01 Other | | 0.7657 | | | 2.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74202 ave 74202 max 74202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74202 Ave neighs/atom = 639.672 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 : 1851691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851691 -215.22382 -215.22382 10.602129 -85.779523 60.199067 57.386844 -215.22382 0 1851700 -215.2241 -215.2241 -18.708766 5.3846348 -38.120926 -23.390007 -215.2241 0 1851800 -215.22418 -215.22418 -0.62401462 -0.77882707 -0.61646611 -0.47675068 -215.22418 0 1851900 -215.22418 -215.22418 0.089743106 0.26647995 -0.14487464 0.147624 -215.22418 0 1852000 -215.22418 -215.22418 -0.034670596 0.076759844 -0.11842156 -0.062350073 -215.22418 0 1852100 -215.22418 -215.22418 0.00016082359 0.00021938382 0.00020454714 5.8539802e-05 -215.22418 0 1852200 -215.22418 -215.22418 2.6815299e-05 4.4030508e-05 -7.2071183e-07 3.7136101e-05 -215.22418 0 1852300 -215.22418 -215.22418 2.6573065e-07 2.4397325e-07 3.1645204e-08 5.215735e-07 -215.22418 0 1852400 -215.22418 -215.22418 -1.8249333e-08 3.1537669e-07 6.2340462e-07 -9.9352931e-07 -215.22418 0 1852459 -215.22418 -215.22418 9.5870537e-08 7.9442093e-09 1.7921245e-07 1.0045495e-07 -215.22418 0 Loop time of 31.3969 on 1 procs for 768 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.223824393 -215.224180984 -215.224180984 Force two-norm initial, final = 0.373818 6.5688e-10 Force max component initial, final = 0.26691 5.57529e-10 Final line search alpha, max atom move = 1 5.57529e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.978 | 28.978 | 28.978 | 0.0 | 92.30 Neigh | 0.7009 | 0.7009 | 0.7009 | 0.0 | 2.23 Comm | 0.52347 | 0.52347 | 0.52347 | 0.0 | 1.67 Output | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.00 Modify | 0.0020025 | 0.0020025 | 0.0020025 | 0.0 | 0.01 Other | | 1.192 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73946 ave 73946 max 73946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73946 Ave neighs/atom = 637.466 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 : 1852459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852459 -215.20088 -215.20088 10.181515 -71.41624 48.631794 53.328991 -215.20088 0 1852500 -215.20115 -215.20115 4.4856353 6.2288531 6.5430425 0.68501032 -215.20115 0 1852600 -215.20116 -215.20116 0.56722701 1.7444778 1.2870456 -1.3298423 -215.20116 0 1852700 -215.20116 -215.20116 0.044003662 0.47134398 0.19239327 -0.53172627 -215.20116 0 1852800 -215.20116 -215.20116 0.16110509 0.17702038 -0.27316474 0.57945963 -215.20116 0 1852900 -215.20117 -215.20117 0.089968916 0.11502411 0.081240768 0.073641871 -215.20117 0 1853000 -215.20117 -215.20117 0.00063019316 0.0032107998 -0.0026611578 0.0013409374 -215.20117 0 1853100 -215.20117 -215.20117 3.1277444e-05 2.9808248e-05 -0.00058443138 0.00064845546 -215.20117 0 1853200 -215.20117 -215.20117 -1.3022936e-05 -0.00016040051 0.00015115121 -2.9819505e-05 -215.20117 0 1853300 -215.20117 -215.20117 2.1896703e-09 3.4340208e-09 3.0809639e-08 -2.7674649e-08 -215.20117 0 1853329 -215.20117 -215.20117 1.1605074e-07 1.7036322e-07 1.0259332e-07 7.5195675e-08 -215.20117 0 Loop time of 35.4532 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.20087765 -215.201167216 -215.201167216 Force two-norm initial, final = 0.317995 6.62423e-10 Force max component initial, final = 0.222232 5.30317e-10 Final line search alpha, max atom move = 1 5.30317e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.028 | 33.028 | 33.028 | 0.0 | 93.16 Neigh | 0.44188 | 0.44188 | 0.44188 | 0.0 | 1.25 Comm | 0.56999 | 0.56999 | 0.56999 | 0.0 | 1.61 Output | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.00 Modify | 0.043265 | 0.043265 | 0.043265 | 0.0 | 0.12 Other | | 1.37 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74158 ave 74158 max 74158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74158 Ave neighs/atom = 639.293 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 : 1853329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853329 -215.18259 -215.18259 8.1561076 -53.736657 35.788338 42.416642 -215.18259 0 1853400 -215.18275 -215.18275 -0.75716385 -2.0762433 -1.9493487 1.7541005 -215.18275 0 1853500 -215.18276 -215.18276 -0.68830321 -0.76596214 0.37398112 -1.6729286 -215.18276 0 1853600 -215.18277 -215.18277 -0.1603757 -0.078038793 -0.56261205 0.15952373 -215.18277 0 1853700 -215.18277 -215.18277 0.13140484 0.063254522 0.065369523 0.26559047 -215.18277 0 1853800 -215.18277 -215.18277 -0.0021772376 -0.0086997433 0.024008774 -0.021840744 -215.18277 0 1853900 -215.18277 -215.18277 -0.016025234 0.00037056244 -0.034737309 -0.013708955 -215.18277 0 1854000 -215.18277 -215.18277 -0.0021510149 -0.0059522724 0.0021202645 -0.0026210368 -215.18277 0 1854032 -215.18277 -215.18277 -0.0015821482 -0.0073609487 0.0039629159 -0.0013484119 -215.18277 0 Loop time of 28.7713 on 1 procs for 703 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182585271 -215.182766001 -215.182766001 Force two-norm initial, final = 0.242122 2.78655e-05 Force max component initial, final = 0.167227 2.29131e-05 Final line search alpha, max atom move = 1 2.29131e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.683 | 26.683 | 26.683 | 0.0 | 92.74 Neigh | 0.48262 | 0.48262 | 0.48262 | 0.0 | 1.68 Comm | 0.54021 | 0.54021 | 0.54021 | 0.0 | 1.88 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.00 Modify | 0.0018184 | 0.0018184 | 0.0018184 | 0.0 | 0.01 Other | | 1.063 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1854032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854032 -215.17075 -215.17075 5.1655379 -33.939671 21.951264 27.485021 -215.17075 0 1854100 -215.17083 -215.17083 -0.48576996 -1.2001017 0.39812306 -0.65533126 -215.17083 0 1854200 -215.17083 -215.17083 0.20049327 0.29392482 0.15124259 0.15631241 -215.17083 0 1854300 -215.17083 -215.17083 -0.016197164 -0.013740716 0.10182934 -0.13668011 -215.17083 0 1854400 -215.17083 -215.17083 0.0039075416 0.002684695 -0.0018411618 0.010879092 -215.17083 0 1854500 -215.17083 -215.17083 0.00030401879 -0.0010277273 0.00097242832 0.00096735532 -215.17083 0 1854600 -215.17083 -215.17083 0.00069481103 0.001009466 0.00075528239 0.00031968469 -215.17083 0 1854690 -215.17083 -215.17083 -8.4189315e-05 -3.9148416e-05 -0.00025610623 4.2686702e-05 -215.17083 0 Loop time of 26.7118 on 1 procs for 658 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.170753193 -215.170829441 -215.170829441 Force two-norm initial, final = 0.153282 8.65478e-07 Force max component initial, final = 0.105625 7.96995e-07 Final line search alpha, max atom move = 1 7.96995e-07 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.001 | 25.001 | 25.001 | 0.0 | 93.59 Neigh | 0.17475 | 0.17475 | 0.17475 | 0.0 | 0.65 Comm | 0.46241 | 0.46241 | 0.46241 | 0.0 | 1.73 Output | 0.020786 | 0.020786 | 0.020786 | 0.0 | 0.08 Modify | 0.0018034 | 0.0018034 | 0.0018034 | 0.0 | 0.01 Other | | 1.051 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 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 : 1854690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854690 -215.16645 -215.16645 1.3300448 -12.648598 7.4326857 9.2060468 -215.16645 0 1854700 -215.16646 -215.16646 -1.2031749 -0.56213207 -0.95647687 -2.0909159 -215.16646 0 1854800 -215.16646 -215.16646 -0.054492671 -0.012198408 -0.087816183 -0.063463421 -215.16646 0 1854900 -215.16646 -215.16646 -0.01704253 -0.004382527 -0.020168385 -0.026576678 -215.16646 0 1855000 -215.16646 -215.16646 -0.012602447 -0.0033715014 0.0029165619 -0.0373524 -215.16646 0 1855100 -215.16646 -215.16646 -0.0025888095 0.017231512 -0.036942644 0.011944703 -215.16646 0 1855200 -215.16646 -215.16646 -0.0011446226 0.0059375101 -0.00045366592 -0.008917712 -215.16646 0 1855300 -215.16646 -215.16646 -0.0009228674 -0.0012156246 -0.00066242487 -0.00089055273 -215.16646 0 1855400 -215.16646 -215.16646 3.2285901e-06 3.942696e-05 -3.9178241e-05 9.4370519e-06 -215.16646 0 1855468 -215.16646 -215.16646 -1.7420514e-07 -1.6037032e-06 7.3335319e-06 -6.2524441e-06 -215.16646 0 Loop time of 31.3923 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.166446009 -215.166458203 -215.166458203 Force two-norm initial, final = 0.0544415 3.78927e-08 Force max component initial, final = 0.0393654 2.28232e-08 Final line search alpha, max atom move = 1 2.28232e-08 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.388 | 29.388 | 29.388 | 0.0 | 93.61 Neigh | 0.15019 | 0.15019 | 0.15019 | 0.0 | 0.48 Comm | 0.45353 | 0.45353 | 0.45353 | 0.0 | 1.44 Output | 0.020789 | 0.020789 | 0.020789 | 0.0 | 0.07 Modify | 0.0020792 | 0.0020792 | 0.0020792 | 0.0 | 0.01 Other | | 1.378 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74118 ave 74118 max 74118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74118 Ave neighs/atom = 638.948 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 : 1855468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855468 -215.17003 -215.17003 -1.3328622 10.079322 -6.4495002 -7.6284087 -215.17003 0 1855500 -215.17004 -215.17004 0.21813671 0.053661707 -0.24815638 0.84890481 -215.17004 0 1855600 -215.17004 -215.17004 -0.15952433 -0.11686455 -0.2933292 -0.068379237 -215.17004 0 1855700 -215.17004 -215.17004 -0.015281397 -0.08740626 -0.014087774 0.055649842 -215.17004 0 1855800 -215.17004 -215.17004 -0.003259328 0.0063325954 -0.0069479782 -0.0091626012 -215.17004 0 1855900 -215.17004 -215.17004 0.002827793 0.0031029617 0.0035234998 0.0018569176 -215.17004 0 1856000 -215.17004 -215.17004 0.00021296111 -0.00034454569 7.3816709e-05 0.0009096123 -215.17004 0 1856100 -215.17004 -215.17004 -0.00019244493 -0.00013468046 -0.00034488137 -9.7772972e-05 -215.17004 0 1856200 -215.17004 -215.17004 8.6741249e-05 8.6601146e-05 8.6768402e-05 8.6854198e-05 -215.17004 0 1856300 -215.17004 -215.17004 3.9275571e-08 4.1805937e-08 3.5293399e-08 4.0727379e-08 -215.17004 0 1856400 -215.17004 -215.17004 1.0013673e-08 8.671963e-09 1.1175702e-08 1.0193355e-08 -215.17004 0 1856451 -215.17004 -215.17004 -5.405084e-09 -1.0174374e-08 -1.7703702e-08 1.1662824e-08 -215.17004 0 Loop time of 39.6206 on 1 procs for 983 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.17003053 -215.170039084 -215.170039084 Force two-norm initial, final = 0.044636 8.18963e-11 Force max component initial, final = 0.0313695 5.50996e-11 Final line search alpha, max atom move = 1 5.50996e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.127 | 37.127 | 37.127 | 0.0 | 93.71 Neigh | 0.089325 | 0.089325 | 0.089325 | 0.0 | 0.23 Comm | 0.56538 | 0.56538 | 0.56538 | 0.0 | 1.43 Output | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.00 Modify | 0.0026593 | 0.0026593 | 0.0026593 | 0.0 | 0.01 Other | | 1.836 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74170 ave 74170 max 74170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74170 Ave neighs/atom = 639.397 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 : 1856451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856451 -215.18119 -215.18119 -5.3960292 30.945269 -20.892298 -26.241058 -215.18119 0 1856500 -215.18126 -215.18126 0.44984704 -0.57700737 -0.25014617 2.1766947 -215.18126 0 1856600 -215.18126 -215.18126 0.034439579 0.038426315 0.04317212 0.021720301 -215.18126 0 1856700 -215.18126 -215.18126 -0.043460079 -0.052982259 -0.051663237 -0.02573474 -215.18126 0 1856800 -215.18126 -215.18126 -0.028197672 -0.042576426 -0.0044044533 -0.037612136 -215.18126 0 1856900 -215.18126 -215.18126 -1.9486177e-06 4.3380492e-06 1.8406114e-06 -1.2024514e-05 -215.18126 0 1857000 -215.18126 -215.18126 -4.3659224e-07 1.8838117e-07 -1.3775509e-06 -1.2060698e-07 -215.18126 0 1857022 -215.18126 -215.18126 -1.6457609e-06 -2.0110757e-06 -1.3992787e-06 -1.5269283e-06 -215.18126 0 Loop time of 23.3394 on 1 procs for 571 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.181191953 -215.181258863 -215.181258863 Force two-norm initial, final = 0.143104 9.00523e-09 Force max component initial, final = 0.0963091 6.25798e-09 Final line search alpha, max atom move = 1 6.25798e-09 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.559 | 21.559 | 21.559 | 0.0 | 92.37 Neigh | 0.19505 | 0.19505 | 0.19505 | 0.0 | 0.84 Comm | 0.49032 | 0.49032 | 0.49032 | 0.0 | 2.10 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.00 Modify | 0.0015471 | 0.0015471 | 0.0015471 | 0.0 | 0.01 Other | | 1.093 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 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 : 1857022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857022 -215.19891 -215.19891 -7.9309922 50.778592 -34.081479 -40.49009 -215.19891 0 1857100 -215.19906 -215.19906 -0.4195521 -1.2794289 0.95591853 -0.93514593 -215.19906 0 1857200 -215.19907 -215.19907 -0.31075617 -0.36925568 -0.57635164 0.013338802 -215.19907 0 1857300 -215.19907 -215.19907 -0.043704421 0.10615147 -0.086521677 -0.15074305 -215.19907 0 1857400 -215.19907 -215.19907 -0.060135852 0.010204707 -0.086389961 -0.1042223 -215.19907 0 1857500 -215.19907 -215.19907 -0.0035657665 -0.0067392624 -0.010667976 0.0067099394 -215.19907 0 1857600 -215.19907 -215.19907 -0.0005246701 -0.0011498854 -0.00047435155 5.0226708e-05 -215.19907 0 1857700 -215.19907 -215.19907 -0.00022372521 -0.00033799575 -0.00011085778 -0.0002223221 -215.19907 0 1857800 -215.19907 -215.19907 -7.3917178e-06 -6.2535247e-06 4.6009323e-06 -2.0522561e-05 -215.19907 0 1857875 -215.19907 -215.19907 -1.6301409e-08 2.0227445e-09 -4.5761622e-08 -5.1653485e-09 -215.19907 0 Loop time of 34.9238 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.198906366 -215.199071613 -215.199071613 Force two-norm initial, final = 0.229891 1.55034e-10 Force max component initial, final = 0.15803 1.42428e-10 Final line search alpha, max atom move = 1 1.42428e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.683 | 32.683 | 32.683 | 0.0 | 93.58 Neigh | 0.38927 | 0.38927 | 0.38927 | 0.0 | 1.11 Comm | 0.37901 | 0.37901 | 0.37901 | 0.0 | 1.09 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.00 Modify | 0.0023141 | 0.0023141 | 0.0023141 | 0.0 | 0.01 Other | | 1.469 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 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 : 1857875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857875 -215.22142 -215.22142 -9.5691189 68.517072 -46.730415 -50.494014 -215.22142 0 1857900 -215.22166 -215.22166 -1.029181 -2.1045489 -0.38838374 -0.59461027 -215.22166 0 1858000 -215.22168 -215.22168 -0.23670562 0.08568267 0.3348546 -1.1306541 -215.22168 0 1858100 -215.22169 -215.22169 0.4500812 0.44676537 0.057921375 0.84555685 -215.22169 0 1858200 -215.22169 -215.22169 -0.20012142 0.050024921 0.11411973 -0.76450891 -215.22169 0 1858300 -215.22169 -215.22169 0.011890675 -0.0053499558 0.023456943 0.017565038 -215.22169 0 1858400 -215.22169 -215.22169 0.00071123956 0.00026337462 0.0014165635 0.00045378054 -215.22169 0 1858500 -215.22169 -215.22169 0.00025306043 0.00028231062 0.00045777712 1.9093539e-05 -215.22169 0 1858600 -215.22169 -215.22169 1.9059934e-08 6.7046821e-08 1.6812134e-07 -1.7798836e-07 -215.22169 0 1858639 -215.22169 -215.22169 -2.0533481e-09 -5.9517608e-09 5.4399937e-09 -5.6482772e-09 -215.22169 0 Loop time of 31.2737 on 1 procs for 764 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 = -215.221419409 -215.221689807 -215.221689807 Force two-norm initial, final = 0.30413 6.50463e-10 Force max component initial, final = 0.213223 1.82352e-10 Final line search alpha, max atom move = 0.5 9.1176e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.992 | 28.992 | 28.992 | 0.0 | 92.70 Neigh | 0.32593 | 0.32593 | 0.32593 | 0.0 | 1.04 Comm | 0.62627 | 0.62627 | 0.62627 | 0.0 | 2.00 Output | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.00 Modify | 0.018396 | 0.018396 | 0.018396 | 0.0 | 0.06 Other | | 1.311 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74114 ave 74114 max 74114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74114 Ave neighs/atom = 638.914 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 : 1858639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858639 -215.24624 -215.24624 -10.575311 82.175248 -58.174169 -55.727011 -215.24624 0 1858700 -215.24656 -215.24656 -0.83135656 -1.7581766 -1.0848579 0.34896491 -215.24656 0 1858800 -215.24658 -215.24658 0.072190072 0.14406417 -0.02239486 0.094900906 -215.24658 0 1858900 -215.24658 -215.24658 0.081591853 0.24509485 0.031324898 -0.031644188 -215.24658 0 1859000 -215.24658 -215.24658 -0.0042208132 -0.024410856 -0.019559551 0.031307967 -215.24658 0 1859100 -215.24658 -215.24658 0.0010259364 0.0017590528 0.00055358843 0.00076516801 -215.24658 0 1859200 -215.24658 -215.24658 1.92205e-07 5.1685484e-06 -6.1286947e-06 1.5367614e-06 -215.24658 0 1859300 -215.24658 -215.24658 -1.6822444e-07 1.2840493e-06 -3.9490485e-07 -1.3938178e-06 -215.24658 0 1859400 -215.24658 -215.24658 2.2071476e-08 7.3956562e-08 2.0630989e-08 -2.8373122e-08 -215.24658 0 1859500 -215.24658 -215.24658 5.0953477e-10 1.3187957e-09 -2.8999487e-09 3.1097574e-09 -215.24658 0 1859506 -215.24658 -215.24658 1.5381365e-09 1.3985875e-09 3.7452308e-09 -5.294088e-10 -215.24658 0 Loop time of 35.6679 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.246236649 -215.246579668 -215.246579668 Force two-norm initial, final = 0.360091 1.32369e-11 Force max component initial, final = 0.255712 1.16565e-11 Final line search alpha, max atom move = 1 1.16565e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.038 | 33.038 | 33.038 | 0.0 | 92.63 Neigh | 0.73636 | 0.73636 | 0.73636 | 0.0 | 2.06 Comm | 0.51914 | 0.51914 | 0.51914 | 0.0 | 1.46 Output | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.00 Modify | 0.0024061 | 0.0024061 | 0.0024061 | 0.0 | 0.01 Other | | 1.371 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74158 ave 74158 max 74158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74158 Ave neighs/atom = 639.293 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1859506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859506 -215.27015 -215.27015 -10.097078 91.343531 -68.235264 -53.399501 -215.27015 0 1859600 -215.27049 -215.27049 -1.2836644 -2.3077046 -2.8213351 1.2780465 -215.27049 0 1859700 -215.27049 -215.27049 -0.027452405 -0.056596653 0.044154827 -0.069915389 -215.27049 0 1859800 -215.27049 -215.27049 0.0040307564 -0.0097589015 0.011253157 0.010598014 -215.27049 0 1859900 -215.27049 -215.27049 0.00089608585 -0.015933637 0.0202873 -0.0016654053 -215.27049 0 1859939 -215.27049 -215.27049 4.1793985e-05 5.364421e-05 7.7987571e-05 -6.2498276e-06 -215.27049 0 Loop time of 17.9498 on 1 procs for 433 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 = -215.270146563 -215.270492303 -215.270492303 Force two-norm initial, final = 0.393444 1.56698e-06 Force max component initial, final = 0.284223 4.27851e-07 Final line search alpha, max atom move = 0.5 2.13925e-07 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.721 | 16.721 | 16.721 | 0.0 | 93.16 Neigh | 0.37469 | 0.37469 | 0.37469 | 0.0 | 2.09 Comm | 0.17518 | 0.17518 | 0.17518 | 0.0 | 0.98 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.0012152 | 0.0012152 | 0.0012152 | 0.0 | 0.01 Other | | 0.6773 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74122 ave 74122 max 74122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74122 Ave neighs/atom = 638.983 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1859939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859939 -215.28938 -215.28938 -8.0542708 94.246207 -75.900667 -42.508353 -215.28938 0 1860000 -215.28964 -215.28964 -1.6529398 -2.5395906 -1.1026227 -1.3166061 -215.28964 0 1860100 -215.28965 -215.28965 -0.40925339 -0.34424095 -0.70464926 -0.17886998 -215.28965 0 1860200 -215.28965 -215.28965 -0.11809497 -0.23312304 -0.10235584 -0.018806012 -215.28965 0 1860300 -215.28965 -215.28965 -0.0031389128 0.079487047 0.029429118 -0.1183329 -215.28965 0 1860400 -215.28965 -215.28965 0.00050008034 0.0033207265 -0.0011164646 -0.00070402082 -215.28965 0 1860500 -215.28965 -215.28965 0.00024759803 0.00011041613 0.00035256347 0.00027981448 -215.28965 0 1860600 -215.28965 -215.28965 2.6501834e-06 9.5205116e-06 -2.1815787e-06 6.1161721e-07 -215.28965 0 1860645 -215.28965 -215.28965 7.3680846e-09 -5.7986706e-09 2.449925e-08 3.403674e-09 -215.28965 0 Loop time of 28.9849 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 = -215.289377775 -215.289647226 -215.289647226 Force two-norm initial, final = 0.40014 5.44074e-09 Force max component initial, final = 0.293236 1.57231e-09 Final line search alpha, max atom move = 0.5 7.86153e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.82 | 26.82 | 26.82 | 0.0 | 92.53 Neigh | 0.44022 | 0.44022 | 0.44022 | 0.0 | 1.52 Comm | 0.429 | 0.429 | 0.429 | 0.0 | 1.48 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.0018516 | 0.0018516 | 0.0018516 | 0.0 | 0.01 Other | | 1.294 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74318 ave 74318 max 74318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74318 Ave neighs/atom = 640.672 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 : 1860645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860645 -215.29984 -215.29984 -4.3271084 91.233056 -81.078903 -23.135479 -215.29984 0 1860700 -215.3 -215.3 -0.26294183 -0.16813917 -0.24337625 -0.37731008 -215.3 0 1860800 -215.3 -215.3 0.11101014 0.6444046 -0.099882313 -0.21149187 -215.3 0 1860900 -215.3 -215.3 0.037262002 0.21420268 0.0037771587 -0.10619384 -215.3 0 1861000 -215.3 -215.3 0.078029323 0.074090365 0.081519008 0.078478597 -215.3 0 1861100 -215.3 -215.3 0.0058963769 0.008874459 -0.0036360961 0.012450768 -215.3 0 1861200 -215.3 -215.3 0.021842644 0.067026396 0.014797831 -0.016296294 -215.3 0 1861300 -215.3 -215.3 0.00034142322 -4.7863783e-05 1.7276472e-05 0.001054857 -215.3 0 1861400 -215.3 -215.3 -3.9889169e-07 -1.5549282e-06 -6.2255065e-06 6.5837596e-06 -215.3 0 1861410 -215.3 -215.3 7.5948089e-06 2.4724879e-07 1.3740035e-05 8.7971434e-06 -215.3 0 Loop time of 31.0812 on 1 procs for 765 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 = -215.2998433 -215.300001994 -215.300001994 Force two-norm initial, final = 0.386853 1.02584e-07 Force max component initial, final = 0.283847 4.27631e-08 Final line search alpha, max atom move = 0.5 2.13815e-08 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.876 | 28.876 | 28.876 | 0.0 | 92.90 Neigh | 0.1666 | 0.1666 | 0.1666 | 0.0 | 0.54 Comm | 0.60816 | 0.60816 | 0.60816 | 0.0 | 1.96 Output | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.00 Modify | 0.0020442 | 0.0020442 | 0.0020442 | 0.0 | 0.01 Other | | 1.428 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 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 : 1861410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861410 -215.29765 -215.29765 1.3834484 81.640175 -82.989969 5.5001393 -215.29765 0 1861500 -215.29776 -215.29776 -0.23435063 -0.39079112 -0.015353849 -0.29690692 -215.29776 0 1861600 -215.29776 -215.29776 0.071206112 0.0047556677 0.17633138 0.032531286 -215.29776 0 1861700 -215.29776 -215.29776 -0.0083402986 0.031975666 -0.058731589 0.0017350268 -215.29776 0 1861800 -215.29776 -215.29776 0.0016170077 0.0021918996 0.0014777338 0.0011813896 -215.29776 0 1861900 -215.29776 -215.29776 -1.5777911e-06 -2.219156e-06 -3.0609757e-07 -2.2081197e-06 -215.29776 0 1862000 -215.29776 -215.29776 6.7320063e-09 9.2942029e-09 6.8147509e-09 4.0870652e-09 -215.29776 0 1862100 -215.29776 -215.29776 1.6127148e-09 4.1394739e-09 8.2994223e-10 -1.3127178e-10 -215.29776 0 1862106 -215.29776 -215.29776 6.6893489e-10 2.5463613e-09 -2.5705405e-10 -2.825026e-10 -215.29776 0 Loop time of 28.1379 on 1 procs for 696 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.297654646 -215.297760145 -215.297760145 Force two-norm initial, final = 0.362662 8.91802e-12 Force max component initial, final = 0.258194 7.91926e-12 Final line search alpha, max atom move = 1 7.91926e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.283 | 26.283 | 26.283 | 0.0 | 93.41 Neigh | 0.044732 | 0.044732 | 0.044732 | 0.0 | 0.16 Comm | 0.64383 | 0.64383 | 0.64383 | 0.0 | 2.29 Output | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.00 Modify | 0.0019059 | 0.0019059 | 0.0019059 | 0.0 | 0.01 Other | | 1.164 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74718 ave 74718 max 74718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74718 Ave neighs/atom = 644.121 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 : 1862106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862106 -215.27976 -215.27976 7.5927084 64.388054 -82.182201 40.572272 -215.27976 0 1862200 -215.27999 -215.27999 0.11454541 -0.16222299 0.86231152 -0.35645231 -215.27999 0 1862300 -215.27999 -215.27999 -0.013335456 -0.053433854 0.047330683 -0.033903196 -215.27999 0 1862400 -215.28 -215.28 -0.026239214 -0.01543509 -0.055687659 -0.0075948916 -215.28 0 1862500 -215.28 -215.28 -0.0012989046 -0.0010790991 -0.0012609038 -0.001556711 -215.28 0 1862559 -215.28 -215.28 -6.9418973e-05 -0.00012541152 -0.00025951326 0.00017666786 -215.28 0 Loop time of 18.757 on 1 procs for 453 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.279762063 -215.279995018 -215.279995018 Force two-norm initial, final = 0.349668 1.05575e-06 Force max component initial, final = 0.255683 8.07717e-07 Final line search alpha, max atom move = 1 8.07717e-07 Iterations, force evaluations = 453 905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.196 | 17.196 | 17.196 | 0.0 | 91.68 Neigh | 0.4986 | 0.4986 | 0.4986 | 0.0 | 2.66 Comm | 0.33216 | 0.33216 | 0.33216 | 0.0 | 1.77 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0012436 | 0.0012436 | 0.0012436 | 0.0 | 0.01 Other | | 0.7286 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 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 : 1862559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862559 -215.24463 -215.24463 14.96426 42.865879 -78.335173 80.362075 -215.24463 0 1862600 -215.24517 -215.24517 -2.5821967 -4.4206884 -1.8747442 -1.4511575 -215.24517 0 1862700 -215.24526 -215.24526 -1.2157303 -2.1997198 0.50981659 -1.9572876 -215.24526 0 1862800 -215.24526 -215.24526 0.14860199 0.095260553 0.31292645 0.03761898 -215.24526 0 1862900 -215.24526 -215.24526 -0.24976435 -0.1450219 -0.33245037 -0.27182078 -215.24526 0 1863000 -215.24526 -215.24526 -0.0029012416 -0.0023273453 -0.00078285897 -0.0055935207 -215.24526 0 1863040 -215.24526 -215.24526 0.00082199403 0.002590181 0.006384804 -0.0065090029 -215.24526 0 Loop time of 20.908 on 1 procs for 481 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.244630788 -215.245264901 -215.245264901 Force two-norm initial, final = 0.377873 2.97849e-05 Force max component initial, final = 0.250032 2.02486e-05 Final line search alpha, max atom move = 1 2.02486e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.136 | 18.136 | 18.136 | 0.0 | 86.74 Neigh | 1.3432 | 1.3432 | 1.3432 | 0.0 | 6.42 Comm | 0.54229 | 0.54229 | 0.54229 | 0.0 | 2.59 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.021744 | 0.021744 | 0.021744 | 0.0 | 0.10 Other | | 0.8647 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74930 ave 74930 max 74930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74930 Ave neighs/atom = 645.948 Neighbor list builds = 116 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1863040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863040 -215.19266 -215.19266 22.243461 18.279582 -71.936522 120.38732 -215.19266 0 1863100 -215.1939 -215.1939 -0.42228119 0.54830786 -0.57610222 -1.2390492 -215.1939 0 1863200 -215.19396 -215.19396 0.049718869 0.78769333 -0.28832788 -0.35020884 -215.19396 0 1863300 -215.19396 -215.19396 0.15835335 0.18670562 -0.045187787 0.33354221 -215.19396 0 1863400 -215.19396 -215.19396 0.00084301608 0.0011037485 0.0020164711 -0.00059117128 -215.19396 0 1863500 -215.19396 -215.19396 5.8784648e-05 -0.00063572962 0.00031042759 0.00050165598 -215.19396 0 1863600 -215.19396 -215.19396 7.9190463e-08 -2.5534967e-06 1.8690963e-06 9.2197182e-07 -215.19396 0 1863700 -215.19396 -215.19396 2.9845329e-08 3.5320826e-08 8.4160988e-09 4.5799061e-08 -215.19396 0 1863800 -215.19396 -215.19396 -5.5964173e-09 1.5523301e-08 -9.5429715e-09 -2.2769582e-08 -215.19396 0 1863900 -215.19396 -215.19396 -1.1797681e-08 -1.4338074e-08 -7.7101435e-09 -1.3344825e-08 -215.19396 0 1864000 -215.19396 -215.19396 -6.8307293e-09 -7.2756124e-09 1.2671879e-08 -2.5888455e-08 -215.19396 0 1864008 -215.19396 -215.19396 -7.6327303e-10 -3.598256e-09 -2.5275411e-09 3.8359779e-09 -215.19396 0 Loop time of 39.9949 on 1 procs for 968 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.192658243 -215.193956502 -215.193956502 Force two-norm initial, final = 0.447727 3.15628e-11 Force max component initial, final = 0.374596 1.19335e-11 Final line search alpha, max atom move = 1 1.19335e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.719 | 36.719 | 36.719 | 0.0 | 91.81 Neigh | 0.96898 | 0.96898 | 0.96898 | 0.0 | 2.42 Comm | 0.58919 | 0.58919 | 0.58919 | 0.0 | 1.47 Output | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.00 Modify | 0.0025468 | 0.0025468 | 0.0025468 | 0.0 | 0.01 Other | | 1.715 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1864008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864008 -215.12613 -215.12613 28.843106 -6.9048753 -63.765094 157.19929 -215.12613 0 1864100 -215.12821 -215.12821 0.20724473 -5.1280281 4.6398719 1.1098904 -215.12821 0 1864200 -215.12823 -215.12823 -0.035516972 -0.029962773 -0.081688207 0.0051000637 -215.12823 0 1864300 -215.12823 -215.12823 -0.090956157 -0.029708376 -0.1076522 -0.1355079 -215.12823 0 1864400 -215.12823 -215.12823 0.0012748039 0.0019338906 -0.00079116882 0.0026816901 -215.12823 0 1864449 -215.12823 -215.12823 -0.0010091309 -0.002943926 -0.0051572418 0.0050737752 -215.12823 0 Loop time of 18.7354 on 1 procs for 441 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.126131751 -215.128231222 -215.128231222 Force two-norm initial, final = 0.539007 2.43796e-05 Force max component initial, final = 0.489207 1.60554e-05 Final line search alpha, max atom move = 1 1.60554e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.786 | 16.786 | 16.786 | 0.0 | 89.59 Neigh | 0.8022 | 0.8022 | 0.8022 | 0.0 | 4.28 Comm | 0.35601 | 0.35601 | 0.35601 | 0.0 | 1.90 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.0012155 | 0.0012155 | 0.0012155 | 0.0 | 0.01 Other | | 0.7901 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 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 : 1864449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864449 -215.04873 -215.04873 34.457586 -29.82142 -54.607047 187.80123 -215.04873 0 1864500 -215.05145 -215.05145 -9.4455138 -25.687407 3.0764011 -5.7255359 -215.05145 0 1864600 -215.05157 -215.05157 0.78567526 0.59991006 1.0789493 0.67816646 -215.05157 0 1864700 -215.05159 -215.05159 0.015764922 0.031376747 -0.066247876 0.082165893 -215.05159 0 1864800 -215.05159 -215.05159 0.050000939 0.044879578 0.054827649 0.050295589 -215.05159 0 1864900 -215.05159 -215.05159 -0.011628067 -0.0070345761 -0.018875343 -0.0089742827 -215.05159 0 1865000 -215.05159 -215.05159 0.0011742344 0.013266566 0.00064822536 -0.010392088 -215.05159 0 1865100 -215.05159 -215.05159 -0.00035274711 -0.00067022303 -0.00068995928 0.00030194098 -215.05159 0 1865200 -215.05159 -215.05159 4.0880085e-07 3.7030322e-05 -2.8438996e-05 -7.3649231e-06 -215.05159 0 1865300 -215.05159 -215.05159 -9.496336e-09 -2.4019088e-08 -1.4882287e-09 -2.9816915e-09 -215.05159 0 1865400 -215.05159 -215.05159 5.4797572e-09 5.1336449e-09 1.4079973e-08 -2.7743461e-09 -215.05159 0 1865500 -215.05159 -215.05159 -2.5648156e-09 -5.0049209e-10 -8.252038e-09 1.0580832e-09 -215.05159 0 1865565 -215.05159 -215.05159 3.1476373e-11 -6.0374497e-10 -2.048042e-10 9.0297829e-10 -215.05159 0 Loop time of 47.1358 on 1 procs for 1116 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.048732862 -215.051591246 -215.051591246 Force two-norm initial, final = 0.628469 4.25683e-12 Force max component initial, final = 0.584547 2.80982e-12 Final line search alpha, max atom move = 1 2.80982e-12 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.228 | 42.228 | 42.228 | 0.0 | 89.59 Neigh | 2.0928 | 2.0928 | 2.0928 | 0.0 | 4.44 Comm | 1.0047 | 1.0047 | 1.0047 | 0.0 | 2.13 Output | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.00 Modify | 0.0029666 | 0.0029666 | 0.0029666 | 0.0 | 0.01 Other | | 1.806 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 178 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1865565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865565 -214.96484 -214.96484 37.565325 -49.371797 -45.549803 207.61757 -214.96484 0 1865600 -214.96799 -214.96799 0.95348493 0.68927937 2.5334148 -0.36223936 -214.96799 0 1865700 -214.9682 -214.9682 -0.9173014 -1.0393718 -0.011981042 -1.7005513 -214.9682 0 1865800 -214.96821 -214.96821 -0.50810411 -0.27335245 -0.82641192 -0.42454798 -214.96821 0 1865900 -214.96821 -214.96821 -0.034510764 -0.13956387 0.1474819 -0.11145032 -214.96821 0 1866000 -214.96821 -214.96821 -0.014403049 -0.0049069076 0.011098183 -0.049400423 -214.96821 0 1866100 -214.96821 -214.96821 -0.0084547271 -0.015547112 0.025184296 -0.035001365 -214.96821 0 1866200 -214.96821 -214.96821 -0.00063993936 -0.026007147 0.012692297 0.011395032 -214.96821 0 1866300 -214.96821 -214.96821 -0.0011051425 -0.00075019368 -0.0024825799 -8.265403e-05 -214.96821 0 1866400 -214.96821 -214.96821 -0.00065020123 -0.00082838241 -0.00062254277 -0.00049967851 -214.96821 0 1866500 -214.96821 -214.96821 5.9654009e-06 -1.3831952e-05 7.6557784e-06 2.4072377e-05 -214.96821 0 1866600 -214.96821 -214.96821 -8.8833714e-09 1.8203107e-08 -4.724817e-09 -4.0128404e-08 -214.96821 0 1866700 -214.96821 -214.96821 1.2322423e-10 3.1109751e-08 -9.6851065e-09 -2.1054972e-08 -214.96821 0 1866723 -214.96821 -214.96821 -5.3472138e-11 -5.6126258e-09 -1.1397674e-08 1.6849883e-08 -214.96821 0 Loop time of 48.0038 on 1 procs for 1158 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.964837098 -214.968212193 -214.968212193 Force two-norm initial, final = 0.693197 6.61348e-11 Force max component initial, final = 0.646374 5.24439e-11 Final line search alpha, max atom move = 1 5.24439e-11 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.098 | 44.098 | 44.098 | 0.0 | 91.86 Neigh | 1.1696 | 1.1696 | 1.1696 | 0.0 | 2.44 Comm | 0.79388 | 0.79388 | 0.79388 | 0.0 | 1.65 Output | 0.012037 | 0.012037 | 0.012037 | 0.0 | 0.03 Modify | 0.0031831 | 0.0031831 | 0.0031831 | 0.0 | 0.01 Other | | 1.927 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 105 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1866723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866723 -214.87878 -214.87878 39.602292 -62.842405 -36.747666 218.39695 -214.87878 0 1866800 -214.88229 -214.88229 1.6618532 -7.6724358 4.605791 8.0522045 -214.88229 0 1866900 -214.88235 -214.88235 0.22171254 0.03799759 1.3945581 -0.76741806 -214.88235 0 1867000 -214.88236 -214.88236 -0.089801687 0.29043756 0.65091229 -1.2107549 -214.88236 0 1867100 -214.88236 -214.88236 -0.039965731 0.3096249 -0.017496569 -0.41202552 -214.88236 0 1867200 -214.88236 -214.88236 0.070859812 -0.047230387 0.1521134 0.10769643 -214.88236 0 1867300 -214.88236 -214.88236 0.0019982258 -0.00041145252 0.0040670627 0.0023390673 -214.88236 0 1867366 -214.88236 -214.88236 0.00045344993 0.00059313913 0.00064279736 0.0001244133 -214.88236 0 Loop time of 27.8884 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.878776393 -214.882364364 -214.882364364 Force two-norm initial, final = 0.731007 3.40903e-06 Force max component initial, final = 0.680106 2.00229e-06 Final line search alpha, max atom move = 1 2.00229e-06 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.289 | 24.289 | 24.289 | 0.0 | 87.09 Neigh | 1.965 | 1.965 | 1.965 | 0.0 | 7.05 Comm | 0.48309 | 0.48309 | 0.48309 | 0.0 | 1.73 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.001574 | 0.001574 | 0.001574 | 0.0 | 0.01 Other | | 1.15 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75030 ave 75030 max 75030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75030 Ave neighs/atom = 646.81 Neighbor list builds = 156 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1867366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867366 -214.79447 -214.79447 38.974615 -71.176814 -29.512726 217.61339 -214.79447 0 1867400 -214.7977 -214.7977 -11.09505 -8.2917313 -0.23647885 -24.756939 -214.7977 0 1867500 -214.79793 -214.79793 -0.99271418 -3.9819015 2.4141324 -1.4103734 -214.79793 0 1867600 -214.79793 -214.79793 -0.036168998 -0.19210402 0.47644288 -0.39284586 -214.79793 0 1867700 -214.79793 -214.79793 0.21596215 -0.0064382886 0.35428438 0.30004037 -214.79793 0 1867800 -214.79793 -214.79793 -0.0036698899 -0.017888186 0.066822475 -0.059943958 -214.79793 0 1867859 -214.79793 -214.79793 0.0072579703 0.0066264541 0.011744872 0.0034025847 -214.79793 0 Loop time of 21.0676 on 1 procs for 493 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.794467913 -214.7979333 -214.7979333 Force two-norm initial, final = 0.732843 7.71911e-05 Force max component initial, final = 0.677854 3.65939e-05 Final line search alpha, max atom move = 1 3.65939e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.606 | 18.606 | 18.606 | 0.0 | 88.32 Neigh | 1.1467 | 1.1467 | 1.1467 | 0.0 | 5.44 Comm | 0.39801 | 0.39801 | 0.39801 | 0.0 | 1.89 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.0013647 | 0.0013647 | 0.0013647 | 0.0 | 0.01 Other | | 0.9152 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74990 ave 74990 max 74990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74990 Ave neighs/atom = 646.466 Neighbor list builds = 100 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1867859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867859 -214.71515 -214.71515 36.520776 -74.554982 -23.384296 207.50161 -214.71515 0 1867900 -214.71806 -214.71806 6.7385477 21.298188 -6.5198016 5.4372564 -214.71806 0 1868000 -214.71822 -214.71822 -1.5033178 -1.6667505 -0.14725669 -2.6959461 -214.71822 0 1868100 -214.71823 -214.71823 0.60605332 -0.29621836 1.0167303 1.097648 -214.71823 0 1868200 -214.71823 -214.71823 -0.39639858 -0.28358596 -0.026708601 -0.87890117 -214.71823 0 1868300 -214.71823 -214.71823 -0.01854958 -0.1336886 0.12969373 -0.051653874 -214.71823 0 1868400 -214.71823 -214.71823 0.00081158293 0.036743983 0.023240452 -0.057549685 -214.71823 0 1868500 -214.71823 -214.71823 -0.00014680644 -0.00053261508 0.00020992203 -0.00011772626 -214.71823 0 1868592 -214.71823 -214.71823 6.992438e-07 -5.7362892e-05 5.4947673e-05 4.5129508e-06 -214.71823 0 Loop time of 30.7886 on 1 procs for 733 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.715149436 -214.718232079 -214.718232079 Force two-norm initial, final = 0.703695 2.66513e-07 Force max component initial, final = 0.646539 1.78829e-07 Final line search alpha, max atom move = 1 1.78829e-07 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.735 | 27.735 | 27.735 | 0.0 | 90.08 Neigh | 1.3732 | 1.3732 | 1.3732 | 0.0 | 4.46 Comm | 0.53958 | 0.53958 | 0.53958 | 0.0 | 1.75 Output | 0.016695 | 0.016695 | 0.016695 | 0.0 | 0.05 Modify | 0.018282 | 0.018282 | 0.018282 | 0.0 | 0.06 Other | | 1.106 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1868592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868592 -214.64339 -214.64339 33.453218 -72.140872 -17.857647 190.35817 -214.64339 0 1868600 -214.6452 -214.6452 29.522858 -34.489192 91.909928 31.147838 -214.6452 0 1868700 -214.6459 -214.6459 -2.5659011 -3.296883 -2.0788464 -2.3219738 -214.6459 0 1868800 -214.64592 -214.64592 0.009859522 0.0063958731 0.051747445 -0.028564752 -214.64592 0 1868900 -214.64592 -214.64592 -0.026565206 -0.070648752 -0.16164689 0.15260003 -214.64592 0 1869000 -214.64592 -214.64592 -0.016059061 0.16504016 0.03660193 -0.24981927 -214.64592 0 1869100 -214.64592 -214.64592 4.4049053e-05 -0.0024518221 -0.0012395411 0.0038235103 -214.64592 0 1869195 -214.64592 -214.64592 -0.0037763544 -0.0022263916 -0.0069928766 -0.002109795 -214.64592 0 Loop time of 25.2279 on 1 procs for 603 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.643385458 -214.645918589 -214.645918589 Force two-norm initial, final = 0.648403 2.38427e-05 Force max component initial, final = 0.593287 2.17989e-05 Final line search alpha, max atom move = 1 2.17989e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.848 | 22.848 | 22.848 | 0.0 | 90.57 Neigh | 1.0242 | 1.0242 | 1.0242 | 0.0 | 4.06 Comm | 0.50588 | 0.50588 | 0.50588 | 0.0 | 2.01 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.018036 | 0.018036 | 0.018036 | 0.0 | 0.07 Other | | 0.8317 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1869195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869195 -214.58112 -214.58112 29.129982 -65.982601 -13.500807 166.87335 -214.58112 0 1869200 -214.58238 -214.58238 -24.957355 -1.1871581 -46.079535 -27.605371 -214.58238 0 1869300 -214.58303 -214.58303 -0.46425629 -0.87900428 -0.43197166 -0.081792946 -214.58303 0 1869400 -214.58303 -214.58303 0.023930487 0.056139041 0.026262462 -0.01061004 -214.58303 0 1869500 -214.58303 -214.58303 0.031768242 0.02942716 -0.0071242048 0.07300177 -214.58303 0 1869600 -214.58303 -214.58303 -0.014645087 -0.033790993 -0.01291428 0.0027700136 -214.58303 0 1869700 -214.58303 -214.58303 -9.0398477e-05 -0.001458655 -0.00062970471 0.0018171643 -214.58303 0 1869705 -214.58303 -214.58303 0.00031187794 -0.00068509902 0.00020656537 0.0014141675 -214.58303 0 Loop time of 21.2622 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.581121049 -214.583033994 -214.583033994 Force two-norm initial, final = 0.570879 5.18553e-06 Force max component initial, final = 0.520226 4.40803e-06 Final line search alpha, max atom move = 1 4.40803e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.922 | 18.922 | 18.922 | 0.0 | 88.99 Neigh | 0.89285 | 0.89285 | 0.89285 | 0.0 | 4.20 Comm | 0.53851 | 0.53851 | 0.53851 | 0.0 | 2.53 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0013897 | 0.0013897 | 0.0013897 | 0.0 | 0.01 Other | | 0.9075 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1869705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869705 -214.52979 -214.52979 24.225999 -55.837512 -9.8820509 138.39756 -214.52979 0 1869800 -214.53108 -214.53108 -0.92357792 -1.4664936 -1.0536059 -0.25063427 -214.53108 0 1869900 -214.5311 -214.5311 -0.030572727 -0.14856136 -0.061522925 0.11836611 -214.5311 0 1870000 -214.5311 -214.5311 0.025514855 0.031046686 -0.042050618 0.087548497 -214.5311 0 1870100 -214.5311 -214.5311 -0.027730855 -0.035655487 -0.045272527 -0.002264552 -214.5311 0 1870200 -214.5311 -214.5311 0.00018551004 0.0022538234 -0.0012027603 -0.00049453306 -214.5311 0 1870300 -214.5311 -214.5311 -2.5103162e-06 -3.034944e-08 9.7834208e-06 -1.728402e-05 -214.5311 0 1870400 -214.5311 -214.5311 5.3354867e-07 -6.4159008e-07 2.4413986e-06 -1.9916247e-07 -214.5311 0 1870500 -214.5311 -214.5311 2.1609835e-08 6.5157281e-09 9.7022394e-09 4.8611536e-08 -214.5311 0 1870582 -214.5311 -214.5311 1.7168377e-10 -4.5932093e-09 -4.0568837e-09 9.1651443e-09 -214.5311 0 Loop time of 35.9886 on 1 procs for 877 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.529794957 -214.531099089 -214.531099089 Force two-norm initial, final = 0.474467 3.56994e-11 Force max component initial, final = 0.431553 2.85757e-11 Final line search alpha, max atom move = 1 2.85757e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.14 | 33.14 | 33.14 | 0.0 | 92.09 Neigh | 0.75495 | 0.75495 | 0.75495 | 0.0 | 2.10 Comm | 0.60263 | 0.60263 | 0.60263 | 0.0 | 1.67 Output | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.00 Modify | 0.0023406 | 0.0023406 | 0.0023406 | 0.0 | 0.01 Other | | 1.488 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74650 ave 74650 max 74650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74650 Ave neighs/atom = 643.534 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1870582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870582 -214.49043 -214.49043 18.285295 -44.702463 -6.9814972 106.53984 -214.49043 0 1870600 -214.49109 -214.49109 1.6235902 3.301504 -0.041595963 1.6108626 -214.49109 0 1870700 -214.4912 -214.4912 0.23016233 0.20506019 0.40287776 0.082549055 -214.4912 0 1870800 -214.4912 -214.4912 -0.099115477 0.20636515 -0.27832077 -0.22539081 -214.4912 0 1870900 -214.4912 -214.4912 0.1254474 -0.21476528 0.2161113 0.37499619 -214.4912 0 1871000 -214.4912 -214.4912 0.018980128 0.048165214 0.0020716162 0.0067035541 -214.4912 0 1871100 -214.4912 -214.4912 0.00048215984 0.00099914104 -0.0073661085 0.0078134469 -214.4912 0 1871200 -214.4912 -214.4912 -0.00042724763 0.00097677219 -0.0028842596 0.00062574455 -214.4912 0 1871288 -214.4912 -214.4912 -2.1056789e-08 -1.763857e-08 -3.0324628e-08 -1.5207168e-08 -214.4912 0 Loop time of 28.7913 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 = -214.490433287 -214.491202203 -214.491202203 Force two-norm initial, final = 0.367161 8.70158e-09 Force max component initial, final = 0.332279 1.7314e-09 Final line search alpha, max atom move = 0.5 8.65699e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.682 | 26.682 | 26.682 | 0.0 | 92.67 Neigh | 0.5368 | 0.5368 | 0.5368 | 0.0 | 1.86 Comm | 0.42983 | 0.42983 | 0.42983 | 0.0 | 1.49 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.0018594 | 0.0018594 | 0.0018594 | 0.0 | 0.01 Other | | 1.141 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74622 ave 74622 max 74622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74622 Ave neighs/atom = 643.293 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 : 1871288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871288 -214.46371 -214.46371 13.083257 -30.131019 -3.9237076 73.304497 -214.46371 0 1871300 -214.46399 -214.46399 4.992948 0.29951172 12.453744 2.2255887 -214.46399 0 1871400 -214.46407 -214.46407 0.81081893 1.6035082 0.82563215 0.0033164588 -214.46407 0 1871500 -214.46407 -214.46407 0.14620492 0.33414161 0.16293808 -0.058464929 -214.46407 0 1871600 -214.46407 -214.46407 0.01897267 0.038868257 0.0010050786 0.017044674 -214.46407 0 1871700 -214.46407 -214.46407 0.045802267 0.071012107 0.048488896 0.017905797 -214.46407 0 1871800 -214.46407 -214.46407 0.00061538491 0.0022861481 0.0035573029 -0.0039972963 -214.46407 0 1871900 -214.46407 -214.46407 1.0704597e-05 -6.9779352e-05 4.092177e-05 6.0971372e-05 -214.46407 0 Loop time of 25.3614 on 1 procs for 612 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 = -214.46370731 -214.464068242 -214.464068242 Force two-norm initial, final = 0.251698 3.23119e-07 Force max component initial, final = 0.228658 2.17704e-07 Final line search alpha, max atom move = 1 2.17704e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.262 | 23.262 | 23.262 | 0.0 | 91.72 Neigh | 0.47153 | 0.47153 | 0.47153 | 0.0 | 1.86 Comm | 0.54456 | 0.54456 | 0.54456 | 0.0 | 2.15 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.0021515 | 0.0021515 | 0.0021515 | 0.0 | 0.01 Other | | 1.081 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74606 ave 74606 max 74606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74606 Ave neighs/atom = 643.155 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 : 1871900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871900 -214.45005 -214.45005 6.5927397 -15.693556 -2.0217995 37.493574 -214.45005 0 1872000 -214.45015 -214.45015 -0.58324595 -1.0151471 -0.17117884 -0.56341191 -214.45015 0 1872100 -214.45015 -214.45015 0.11510765 -0.1340225 0.32911998 0.15022548 -214.45015 0 1872200 -214.45015 -214.45015 0.0072166541 -0.00036444338 0.011211296 0.010803109 -214.45015 0 1872300 -214.45015 -214.45015 -0.053691199 -0.015284166 -0.034693823 -0.11109561 -214.45015 0 1872400 -214.45015 -214.45015 7.6788963e-05 8.1736686e-05 9.7593333e-05 5.1036869e-05 -214.45015 0 1872500 -214.45015 -214.45015 -1.7014585e-06 -2.2814658e-06 -2.4188826e-06 -4.0402715e-07 -214.45015 0 1872600 -214.45015 -214.45015 1.825156e-09 8.6629714e-09 2.4062403e-09 -5.5937437e-09 -214.45015 0 1872700 -214.45015 -214.45015 -1.7877005e-08 -3.5774184e-09 -2.4704613e-08 -2.5348984e-08 -214.45015 0 1872800 -214.45015 -214.45015 1.3409462e-09 3.1125392e-09 2.8942106e-09 -1.9839112e-09 -214.45015 0 1872900 -214.45015 -214.45015 2.7934583e-09 1.7196492e-09 5.9429839e-09 7.1774187e-10 -214.45015 0 1872937 -214.45015 -214.45015 -2.1078262e-09 2.7048632e-10 -4.4707217e-09 -2.1232431e-09 -214.45015 0 Loop time of 44.508 on 1 procs for 1037 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.450049076 -214.450148596 -214.450148596 Force two-norm initial, final = 0.129189 1.55983e-11 Force max component initial, final = 0.116966 1.39475e-11 Final line search alpha, max atom move = 1 1.39475e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.589 | 41.589 | 41.589 | 0.0 | 93.44 Neigh | 0.30484 | 0.30484 | 0.30484 | 0.0 | 0.68 Comm | 0.78929 | 0.78929 | 0.78929 | 0.0 | 1.77 Output | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.00 Modify | 0.0029576 | 0.0029576 | 0.0029576 | 0.0 | 0.01 Other | | 1.822 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74598 ave 74598 max 74598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74598 Ave neighs/atom = 643.086 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 : 1872937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872937 -214.44965 -214.44965 0.3220737 -0.4809887 0.032471055 1.4147387 -214.44965 0 1873000 -214.44966 -214.44966 0.080063551 0.58810328 0.1160911 -0.46400372 -214.44966 0 1873100 -214.44966 -214.44966 0.039561482 -0.14662115 0.058644807 0.20666079 -214.44966 0 1873200 -214.44966 -214.44966 0.018860071 0.007678017 0.058741095 -0.009838898 -214.44966 0 1873300 -214.44966 -214.44966 -0.033105798 -0.039595167 -0.048834408 -0.010887819 -214.44966 0 1873400 -214.44966 -214.44966 8.8638449e-06 -6.0260825e-06 1.3898214e-05 1.8719404e-05 -214.44966 0 1873500 -214.44966 -214.44966 1.6004286e-06 1.2689015e-07 4.1647117e-06 5.096838e-07 -214.44966 0 1873600 -214.44966 -214.44966 -2.7057737e-08 -2.0346131e-08 -3.6410934e-08 -2.4416147e-08 -214.44966 0 1873700 -214.44966 -214.44966 -1.9407662e-09 -2.1687956e-10 -4.5755185e-09 -1.0299006e-09 -214.44966 0 1873754 -214.44966 -214.44966 -5.3856559e-10 -1.4477817e-09 -8.1285604e-11 -8.6629438e-11 -214.44966 0 Loop time of 34.9303 on 1 procs for 817 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 = -214.449654522 -214.449661631 -214.449661631 Force two-norm initial, final = 0.00787108 6.19392e-12 Force max component initial, final = 0.0044137 4.5168e-12 Final line search alpha, max atom move = 1 4.5168e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.127 | 33.127 | 33.127 | 0.0 | 94.84 Neigh | 0.024583 | 0.024583 | 0.024583 | 0.0 | 0.07 Comm | 0.50062 | 0.50062 | 0.50062 | 0.0 | 1.43 Output | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.00 Modify | 0.0024717 | 0.0024717 | 0.0024717 | 0.0 | 0.01 Other | | 1.275 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74582 ave 74582 max 74582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74582 Ave neighs/atom = 642.948 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1873754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873754 -214.46253 -214.46253 -6.1706507 14.162605 1.9266564 -34.601214 -214.46253 0 1873800 -214.46261 -214.46261 0.46355779 1.4683087 0.029828408 -0.10746371 -214.46261 0 1873900 -214.46262 -214.46262 -0.12171966 -0.058732949 -0.14635869 -0.16006734 -214.46262 0 1874000 -214.46262 -214.46262 0.0093205444 -0.018069504 0.04518209 0.00084904681 -214.46262 0 1874100 -214.46262 -214.46262 -0.001860042 -0.016313865 0.0014044319 0.0093293075 -214.46262 0 1874200 -214.46262 -214.46262 5.290168e-05 -0.00083515564 0.00086869261 0.00012516807 -214.46262 0 1874300 -214.46262 -214.46262 2.1388012e-06 4.2459242e-05 2.3698861e-05 -5.9741699e-05 -214.46262 0 1874306 -214.46262 -214.46262 1.0851205e-05 1.2292638e-05 5.0429925e-06 1.5217983e-05 -214.46262 0 Loop time of 23.7164 on 1 procs for 552 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 = -214.462529965 -214.462616425 -214.462616425 Force two-norm initial, final = 0.118864 8.71177e-08 Force max component initial, final = 0.107949 4.74783e-08 Final line search alpha, max atom move = 1 4.74783e-08 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.155 | 22.155 | 22.155 | 0.0 | 93.42 Neigh | 0.20954 | 0.20954 | 0.20954 | 0.0 | 0.88 Comm | 0.44866 | 0.44866 | 0.44866 | 0.0 | 1.89 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.001586 | 0.001586 | 0.001586 | 0.0 | 0.01 Other | | 0.9016 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74598 ave 74598 max 74598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74598 Ave neighs/atom = 643.086 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 : 1874306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874306 -214.48849 -214.48849 -12.301045 28.214997 3.97325 -69.091381 -214.48849 0 1874400 -214.48881 -214.48881 0.35674505 0.072393666 -0.08884337 1.0866849 -214.48881 0 1874500 -214.48882 -214.48882 0.92961228 0.9786032 1.1982685 0.61196514 -214.48882 0 1874600 -214.48882 -214.48882 -0.0013129977 -0.048122669 0.10461986 -0.060436186 -214.48882 0 1874700 -214.48882 -214.48882 -0.001860807 -0.034885999 -0.054341597 0.083645175 -214.48882 0 1874800 -214.48882 -214.48882 -0.0060561743 -0.026097148 -0.046876065 0.054804691 -214.48882 0 1874900 -214.48882 -214.48882 0.00051314927 -0.00084516274 0.0056853884 -0.0033007778 -214.48882 0 1875000 -214.48882 -214.48882 0.0024151044 0.0020914191 0.0035170866 0.0016368077 -214.48882 0 1875100 -214.48882 -214.48882 -3.1101427e-07 6.7450415e-06 -7.9788082e-06 3.0072389e-07 -214.48882 0 1875200 -214.48882 -214.48882 7.866653e-09 2.2719823e-08 -2.5313639e-08 2.6193775e-08 -214.48882 0 1875300 -214.48882 -214.48882 -2.9659947e-09 -1.1241811e-10 -5.1592767e-09 -3.6262892e-09 -214.48882 0 1875333 -214.48882 -214.48882 4.2335128e-10 4.4158372e-10 5.0921054e-10 3.1925959e-10 -214.48882 0 Loop time of 43.9099 on 1 procs for 1027 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 = -214.488487672 -214.488818379 -214.488818379 Force two-norm initial, final = 0.237078 2.63373e-12 Force max component initial, final = 0.21554 1.58844e-12 Final line search alpha, max atom move = 1 1.58844e-12 Iterations, force evaluations = 1027 2053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.178 | 41.178 | 41.178 | 0.0 | 93.78 Neigh | 0.35527 | 0.35527 | 0.35527 | 0.0 | 0.81 Comm | 0.76658 | 0.76658 | 0.76658 | 0.0 | 1.75 Output | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.00 Modify | 0.064026 | 0.064026 | 0.064026 | 0.0 | 0.15 Other | | 1.545 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74654 ave 74654 max 74654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74654 Ave neighs/atom = 643.569 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 : 1875333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875333 -214.52711 -214.52711 -17.650536 41.56198 6.6052416 -101.11883 -214.52711 0 1875400 -214.52781 -214.52781 0.41410222 0.9464173 0.5370612 -0.24117185 -214.52781 0 1875500 -214.52783 -214.52783 -0.092162501 -0.34403921 0.11808387 -0.050532168 -214.52783 0 1875600 -214.52783 -214.52783 0.00658868 0.011403036 -0.00068325814 0.0090462622 -214.52783 0 1875700 -214.52783 -214.52783 0.018655438 0.037314952 -0.018153928 0.036805289 -214.52783 0 1875800 -214.52783 -214.52783 -0.00084510008 -0.00089464212 -0.00056620926 -0.0010744488 -214.52783 0 1875900 -214.52783 -214.52783 -0.00060243722 -0.00071822997 -0.00074627168 -0.00034281 -214.52783 0 1876000 -214.52783 -214.52783 0.0019869773 0.0019985541 1.562201e-05 0.0039467557 -214.52783 0 1876025 -214.52783 -214.52783 -3.2685968e-06 -0.0001918309 -2.1277602e-05 0.00020330271 -214.52783 0 Loop time of 29.9983 on 1 procs for 692 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 = -214.52711087 -214.527828846 -214.527828846 Force two-norm initial, final = 0.347429 2.31841e-06 Force max component initial, final = 0.315422 6.34216e-07 Final line search alpha, max atom move = 1 6.34216e-07 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.691 | 27.691 | 27.691 | 0.0 | 92.31 Neigh | 0.50397 | 0.50397 | 0.50397 | 0.0 | 1.68 Comm | 0.703 | 0.703 | 0.703 | 0.0 | 2.34 Output | 0.020861 | 0.020861 | 0.020861 | 0.0 | 0.07 Modify | 0.022357 | 0.022357 | 0.022357 | 0.0 | 0.07 Other | | 1.057 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74694 ave 74694 max 74694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74694 Ave neighs/atom = 643.914 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 : 1876025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876025 -214.57772 -214.57772 -23.229233 52.585993 9.1460401 -131.41973 -214.57772 0 1876100 -214.57892 -214.57892 -4.8320439 -3.7851974 -0.18289627 -10.528038 -214.57892 0 1876200 -214.57895 -214.57895 0.49725795 0.13936927 1.0206817 0.33172284 -214.57895 0 1876300 -214.57895 -214.57895 -0.045242116 -0.1504567 0.15246568 -0.13773533 -214.57895 0 1876400 -214.57895 -214.57895 -0.010864122 0.0006470403 -0.0067554525 -0.026483953 -214.57895 0 1876500 -214.57895 -214.57895 0.0025890958 0.0093140278 0.0053730493 -0.0069197896 -214.57895 0 1876600 -214.57895 -214.57895 0.00026865784 0.00040574352 0.00014167134 0.00025855865 -214.57895 0 1876700 -214.57895 -214.57895 1.3579395e-05 -4.1093523e-05 3.7262391e-05 4.4569315e-05 -214.57895 0 1876800 -214.57895 -214.57895 2.2011574e-07 4.2704072e-06 -5.1199798e-06 1.5099198e-06 -214.57895 0 1876900 -214.57895 -214.57895 2.4404253e-09 7.0063955e-09 5.7923564e-09 -5.4774761e-09 -214.57895 0 1876918 -214.57895 -214.57895 -3.0995853e-09 -4.1381627e-09 -7.7498108e-09 2.5892175e-09 -214.57895 0 Loop time of 38.9428 on 1 procs for 893 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 = -214.577722004 -214.578946973 -214.578946973 Force two-norm initial, final = 0.449912 3.41915e-11 Force max component initial, final = 0.409879 2.41672e-11 Final line search alpha, max atom move = 1 2.41672e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.136 | 36.136 | 36.136 | 0.0 | 92.79 Neigh | 0.84134 | 0.84134 | 0.84134 | 0.0 | 2.16 Comm | 0.7162 | 0.7162 | 0.7162 | 0.0 | 1.84 Output | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.00 Modify | 0.002547 | 0.002547 | 0.002547 | 0.0 | 0.01 Other | | 1.246 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1876918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876918 -214.63932 -214.63932 -27.61105 61.676708 12.665896 -157.17575 -214.63932 0 1877000 -214.64108 -214.64108 -1.5417879 -0.35005135 -3.7526265 -0.52268591 -214.64108 0 1877100 -214.64111 -214.64111 0.16605613 0.19137695 0.59881236 -0.29202091 -214.64111 0 1877200 -214.64111 -214.64111 -1.0902397 -1.7653198 -1.272083 -0.23331625 -214.64111 0 1877300 -214.64112 -214.64112 -0.25700795 -0.31026602 -0.12671133 -0.33404649 -214.64112 0 1877400 -214.64112 -214.64112 -0.00047181753 -0.005692787 0.0048203649 -0.00054303049 -214.64112 0 1877500 -214.64112 -214.64112 0.0060813201 0.0073282687 0.0029901505 0.007925541 -214.64112 0 1877600 -214.64112 -214.64112 1.1718353e-06 -4.4154803e-05 -3.2024864e-05 7.9695172e-05 -214.64112 0 1877636 -214.64112 -214.64112 -3.323554e-06 -3.2028064e-06 -3.1980391e-06 -3.5698164e-06 -214.64112 0 Loop time of 31.8931 on 1 procs for 718 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 = -214.639322332 -214.641117517 -214.641117517 Force two-norm initial, final = 0.537119 6.38638e-08 Force max component initial, final = 0.490113 1.76541e-08 Final line search alpha, max atom move = 0.5 8.82705e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.923 | 28.923 | 28.923 | 0.0 | 90.69 Neigh | 1.2605 | 1.2605 | 1.2605 | 0.0 | 3.95 Comm | 0.50811 | 0.50811 | 0.50811 | 0.0 | 1.59 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.0019877 | 0.0019877 | 0.0019877 | 0.0 | 0.01 Other | | 1.199 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1877636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877636 -214.71047 -214.71047 -31.363666 67.838072 16.852372 -178.78144 -214.71047 0 1877700 -214.71275 -214.71275 -0.99543874 -5.8144561 1.79461 1.0335299 -214.71275 0 1877800 -214.71284 -214.71284 0.55904583 1.2446668 2.7744404 -2.3419698 -214.71284 0 1877900 -214.71285 -214.71285 -0.23625203 -0.14196062 -0.25387034 -0.31292514 -214.71285 0 1878000 -214.71285 -214.71285 -0.13760033 -0.032113283 0.062983722 -0.44367142 -214.71285 0 1878100 -214.71285 -214.71285 0.02016289 0.16297205 -0.046779447 -0.055703938 -214.71285 0 1878200 -214.71285 -214.71285 -0.00010767751 -6.5703072e-05 -0.00033365525 7.6325779e-05 -214.71285 0 1878300 -214.71285 -214.71285 -2.0462772e-05 -7.6029103e-07 -3.51861e-05 -2.5441926e-05 -214.71285 0 1878398 -214.71285 -214.71285 1.5650784e-08 -3.6028585e-07 -3.765431e-07 7.837813e-07 -214.71285 0 Loop time of 32.2835 on 1 procs for 762 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 = -214.71047202 -214.712851071 -214.712851071 Force two-norm initial, final = 0.608994 7.94603e-09 Force max component initial, final = 0.557358 2.4439e-09 Final line search alpha, max atom move = 0.5 1.22195e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.962 | 28.962 | 28.962 | 0.0 | 89.71 Neigh | 1.398 | 1.398 | 1.398 | 0.0 | 4.33 Comm | 0.76082 | 0.76082 | 0.76082 | 0.0 | 2.36 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.022398 | 0.022398 | 0.022398 | 0.0 | 0.07 Other | | 1.14 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 119 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1878398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878398 -214.78924 -214.78924 -34.346393 69.695373 21.427972 -194.16252 -214.78924 0 1878400 -214.78948 -214.78948 -25.024791 -34.416167 -30.680322 -9.9778844 -214.78948 0 1878500 -214.79197 -214.79197 2.3600259 -1.9717051 5.0379032 4.0138797 -214.79197 0 1878600 -214.79213 -214.79213 2.0784185 1.8206943 1.0196671 3.394894 -214.79213 0 1878700 -214.79213 -214.79213 -1.1324879 -0.7718839 -1.4157582 -1.2098216 -214.79213 0 1878800 -214.79213 -214.79213 -0.30924006 -0.51606601 -0.35986268 -0.051791489 -214.79213 0 1878900 -214.79213 -214.79213 -0.24272327 -0.41792633 -0.26479325 -0.045450243 -214.79213 0 1879000 -214.79213 -214.79213 -0.15758832 -0.13240296 -0.055181331 -0.28518066 -214.79213 0 1879100 -214.79213 -214.79213 0.017091028 0.020439138 0.0065334374 0.02430051 -214.79213 0 1879200 -214.79213 -214.79213 0.00073162273 0.0052617072 -0.0048822382 0.0018153993 -214.79213 0 1879293 -214.79213 -214.79213 -1.9106929e-05 -8.4358526e-05 -8.3640928e-06 3.5401832e-05 -214.79213 0 Loop time of 38.1715 on 1 procs for 895 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.789240817 -214.7921347 -214.7921347 Force two-norm initial, final = 0.658159 3.96186e-07 Force max component initial, final = 0.605155 2.62784e-07 Final line search alpha, max atom move = 1 2.62784e-07 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.022 | 34.022 | 34.022 | 0.0 | 89.13 Neigh | 1.9259 | 1.9259 | 1.9259 | 0.0 | 5.05 Comm | 0.72944 | 0.72944 | 0.72944 | 0.0 | 1.91 Output | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.00 Modify | 0.002444 | 0.002444 | 0.002444 | 0.0 | 0.01 Other | | 1.492 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75002 ave 75002 max 75002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75002 Ave neighs/atom = 646.569 Neighbor list builds = 174 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1879293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879293 -214.8731 -214.8731 -36.026194 67.20684 27.662259 -202.94768 -214.8731 0 1879300 -214.8752 -214.8752 11.889286 6.0829028 7.1258199 22.459135 -214.8752 0 1879400 -214.87634 -214.87634 7.0953448 2.0980687 12.333143 6.8548228 -214.87634 0 1879500 -214.87636 -214.87636 0.15248576 -0.47109333 1.1675065 -0.23895589 -214.87636 0 1879600 -214.87636 -214.87636 0.16220991 0.11765557 0.22029121 0.14868294 -214.87636 0 1879700 -214.87636 -214.87636 0.22977382 0.36488209 0.024383232 0.30005614 -214.87636 0 1879800 -214.87636 -214.87636 0.022657471 -0.0012870307 0.0069133285 0.062346117 -214.87636 0 1879900 -214.87636 -214.87636 9.8901101e-06 0.00059674291 -0.00018678066 -0.00038029192 -214.87636 0 1880000 -214.87636 -214.87636 -3.5695604e-06 -4.1012038e-06 -4.3673503e-06 -2.2401272e-06 -214.87636 0 1880100 -214.87636 -214.87636 -2.3473196e-08 -3.8390642e-08 -9.0139958e-09 -2.301495e-08 -214.87636 0 1880196 -214.87636 -214.87636 1.6124743e-10 1.3061072e-09 -1.7540018e-11 -8.0482491e-10 -214.87636 0 Loop time of 37.663 on 1 procs for 903 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.873099269 -214.876358991 -214.876358991 Force two-norm initial, final = 0.684241 7.12603e-12 Force max component initial, final = 0.632363 4.06745e-12 Final line search alpha, max atom move = 1 4.06745e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.558 | 34.558 | 34.558 | 0.0 | 91.76 Neigh | 1.2469 | 1.2469 | 1.2469 | 0.0 | 3.31 Comm | 0.4888 | 0.4888 | 0.4888 | 0.0 | 1.30 Output | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.00 Modify | 0.0025213 | 0.0025213 | 0.0025213 | 0.0 | 0.01 Other | | 1.366 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75038 ave 75038 max 75038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75038 Ave neighs/atom = 646.879 Neighbor list builds = 106 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1880196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880196 -214.95887 -214.95887 -36.465349 59.898792 34.34752 -203.64236 -214.95887 0 1880200 -214.9608 -214.9608 113.80852 86.517125 187.40456 67.503882 -214.9608 0 1880300 -214.96221 -214.96221 -1.1217583 -0.73606926 -1.3713065 -1.2578991 -214.96221 0 1880400 -214.96226 -214.96226 -0.75532832 -0.042047476 0.082754389 -2.3066919 -214.96226 0 1880500 -214.96226 -214.96226 0.010037118 -0.11263806 -0.23634253 0.37909195 -214.96226 0 1880600 -214.96226 -214.96226 -0.00043368951 -0.00079121301 0.00082530373 -0.0013351592 -214.96226 0 1880700 -214.96226 -214.96226 0.00013539029 -0.00021848875 -0.00011677592 0.00074143554 -214.96226 0 1880800 -214.96226 -214.96226 1.7709443e-05 1.7632299e-05 2.6195865e-05 9.3001658e-06 -214.96226 0 1880900 -214.96226 -214.96226 -1.515504e-08 -5.0259223e-07 -4.7489211e-07 9.3201922e-07 -214.96226 0 1881000 -214.96226 -214.96226 -1.3039463e-09 -2.2844451e-08 1.3458554e-08 5.4740575e-09 -214.96226 0 1881100 -214.96226 -214.96226 -6.2726782e-08 -4.2686972e-08 -7.1059072e-08 -7.44343e-08 -214.96226 0 1881108 -214.96226 -214.96226 2.9485961e-08 6.8314464e-09 6.1414603e-10 8.1012291e-08 -214.96226 0 Loop time of 38.3331 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.958871563 -214.96225894 -214.96225894 Force two-norm initial, final = 0.682746 2.54842e-10 Force max component initial, final = 0.634349 2.52421e-10 Final line search alpha, max atom move = 1 2.52421e-10 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.547 | 34.547 | 34.547 | 0.0 | 90.12 Neigh | 1.4378 | 1.4378 | 1.4378 | 0.0 | 3.75 Comm | 0.64652 | 0.64652 | 0.64652 | 0.0 | 1.69 Output | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.00 Modify | 0.022844 | 0.022844 | 0.022844 | 0.0 | 0.06 Other | | 1.678 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 130 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1881108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881108 -215.04275 -215.04275 -35.189175 47.51213 42.338794 -195.41845 -215.04275 0 1881200 -215.04594 -215.04594 1.2318551 -9.089348 -1.6286366 14.41355 -215.04594 0 1881300 -215.04597 -215.04597 0.41231304 0.14972186 0.80326956 0.28394768 -215.04597 0 1881400 -215.04597 -215.04597 0.037490818 -0.049791815 0.33052703 -0.16826276 -215.04597 0 1881500 -215.04598 -215.04598 0.58026243 0.0029517428 0.52708063 1.2107549 -215.04598 0 1881600 -215.04598 -215.04598 -0.026659628 0.004730581 -0.047027866 -0.037681599 -215.04598 0 1881700 -215.04598 -215.04598 -0.0016965697 -0.0031333297 -0.0048048836 0.0028485043 -215.04598 0 1881800 -215.04598 -215.04598 -0.0011568596 -0.00011578432 0.0028687783 -0.0062235727 -215.04598 0 1881900 -215.04598 -215.04598 -8.8757592e-06 2.3989029e-05 -4.360068e-05 -7.0156267e-06 -215.04598 0 1882000 -215.04598 -215.04598 2.9182828e-09 1.9837517e-08 -1.4343415e-08 3.2607463e-09 -215.04598 0 1882100 -215.04598 -215.04598 1.8417771e-09 2.2237688e-09 6.5455934e-10 2.6470031e-09 -215.04598 0 Loop time of 41.1659 on 1 procs for 992 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.042754128 -215.04597532 -215.04597532 Force two-norm initial, final = 0.652739 1.3342e-11 Force max component initial, final = 0.608564 8.2455e-12 Final line search alpha, max atom move = 1 8.2455e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.404 | 37.404 | 37.404 | 0.0 | 90.86 Neigh | 1.1725 | 1.1725 | 1.1725 | 0.0 | 2.85 Comm | 0.71748 | 0.71748 | 0.71748 | 0.0 | 1.74 Output | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.00 Modify | 0.0027077 | 0.0027077 | 0.0027077 | 0.0 | 0.01 Other | | 1.869 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1882100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882100 -215.12051 -215.12051 -32.87843 29.680623 50.403454 -178.71937 -215.12051 0 1882200 -215.12314 -215.12314 -1.5816207 4.0439173 -2.6095257 -6.1792538 -215.12314 0 1882300 -215.12326 -215.12326 -2.2798015 0.26545549 0.51626432 -7.6211244 -215.12326 0 1882400 -215.12327 -215.12327 -0.12073046 -0.15713538 0.058719185 -0.26377519 -215.12327 0 1882500 -215.12327 -215.12327 -0.011651968 -0.00336424 -0.020857975 -0.01073369 -215.12327 0 1882600 -215.12327 -215.12327 -0.015598976 0.012253285 -0.023651742 -0.035398471 -215.12327 0 1882700 -215.12327 -215.12327 -0.01979534 -0.015409986 0.0036234214 -0.047599456 -215.12327 0 1882772 -215.12327 -215.12327 -0.0030247771 0.00026725719 -0.0078766764 -0.0014649119 -215.12327 0 Loop time of 28.8981 on 1 procs for 672 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.120505663 -215.123269137 -215.123269137 Force two-norm initial, final = 0.597251 2.83589e-05 Force max component initial, final = 0.556418 2.45146e-05 Final line search alpha, max atom move = 1 2.45146e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.563 | 25.563 | 25.563 | 0.0 | 88.46 Neigh | 1.7994 | 1.7994 | 1.7994 | 0.0 | 6.23 Comm | 0.41638 | 0.41638 | 0.41638 | 0.0 | 1.44 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.042498 | 0.042498 | 0.042498 | 0.0 | 0.15 Other | | 1.077 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 153 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1882772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882772 -215.18786 -215.18786 -27.977551 8.8554753 59.735279 -152.52341 -215.18786 0 1882800 -215.18968 -215.18968 10.173234 1.5447325 17.846234 11.128734 -215.18968 0 1882900 -215.18992 -215.18992 -0.11813619 1.1887187 0.31528419 -1.8584115 -215.18992 0 1883000 -215.18993 -215.18993 0.14127003 -0.62304825 0.15946085 0.88739749 -215.18993 0 1883100 -215.18994 -215.18994 0.46962251 -0.12766706 0.13020823 1.4063264 -215.18994 0 1883200 -215.18994 -215.18994 0.035672633 0.03260153 0.058397009 0.016019359 -215.18994 0 1883300 -215.18994 -215.18994 -0.00010110695 -0.00033443423 -0.00081634134 0.00084745472 -215.18994 0 1883369 -215.18994 -215.18994 0.00015443992 0.00014757488 0.00018480978 0.00013093509 -215.18994 0 Loop time of 25.186 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.187861819 -215.189936767 -215.189936767 Force two-norm initial, final = 0.520658 1.14751e-06 Force max component initial, final = 0.474752 5.75036e-07 Final line search alpha, max atom move = 1 5.75036e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.193 | 22.193 | 22.193 | 0.0 | 88.12 Neigh | 1.2025 | 1.2025 | 1.2025 | 0.0 | 4.77 Comm | 0.59266 | 0.59266 | 0.59266 | 0.0 | 2.35 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.021945 | 0.021945 | 0.021945 | 0.0 | 0.09 Other | | 1.176 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1883369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883369 -215.24111 -215.24111 -21.719243 -14.874353 68.286047 -118.56942 -215.24111 0 1883400 -215.24225 -215.24225 0.092824131 1.2100509 8.607891 -9.5394694 -215.24225 0 1883500 -215.24241 -215.24241 -0.85304275 -0.1540291 -1.0339002 -1.3711989 -215.24241 0 1883600 -215.24242 -215.24242 0.018713172 0.081199785 -0.029663884 0.004603615 -215.24242 0 1883700 -215.24242 -215.24242 -0.0018717507 -0.027383018 0.029395572 -0.0076278065 -215.24242 0 1883800 -215.24242 -215.24242 0.00046372473 0.00075042034 0.00074384657 -0.00010309272 -215.24242 0 1883893 -215.24242 -215.24242 -0.00038188035 -0.00016165883 -0.00067977648 -0.00030420573 -215.24242 0 Loop time of 21.742 on 1 procs for 524 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.241105347 -215.242416204 -215.242416204 Force two-norm initial, final = 0.43579 2.39202e-06 Force max component initial, final = 0.368997 2.11468e-06 Final line search alpha, max atom move = 1 2.11468e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.827 | 19.827 | 19.827 | 0.0 | 91.19 Neigh | 0.70479 | 0.70479 | 0.70479 | 0.0 | 3.24 Comm | 0.35056 | 0.35056 | 0.35056 | 0.0 | 1.61 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.00 Modify | 0.0014706 | 0.0014706 | 0.0014706 | 0.0 | 0.01 Other | | 0.8581 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74966 ave 74966 max 74966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74966 Ave neighs/atom = 646.259 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 : 1883893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883893 -215.27777 -215.27777 -15.054149 -39.577097 75.545898 -81.131248 -215.27777 0 1883900 -215.27819 -215.27819 2.096481 5.7607352 2.5480736 -2.0193658 -215.27819 0 1884000 -215.27841 -215.27841 2.982618 2.2806338 2.7979012 3.8693191 -215.27841 0 1884100 -215.27842 -215.27842 0.66144341 1.1663312 0.17963338 0.6383657 -215.27842 0 1884200 -215.27842 -215.27842 -0.16669669 -0.53119196 -0.31867506 0.34977695 -215.27842 0 1884300 -215.27842 -215.27842 0.023184991 0.025609829 0.019994332 0.023950814 -215.27842 0 1884400 -215.27842 -215.27842 0.016992014 0.033945988 -0.010256284 0.027286338 -215.27842 0 1884500 -215.27842 -215.27842 0.00045692853 0.00073928605 0.00054634938 8.5150153e-05 -215.27842 0 1884600 -215.27842 -215.27842 -2.5707055e-05 -2.5122884e-05 -2.5155417e-05 -2.6842865e-05 -215.27842 0 1884655 -215.27842 -215.27842 -3.016337e-07 5.7122551e-07 4.8018854e-07 -1.9563151e-06 -215.27842 0 Loop time of 31.5365 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.277765922 -215.278424045 -215.278424045 Force two-norm initial, final = 0.370452 1.04801e-08 Force max component initial, final = 0.252451 6.08825e-09 Final line search alpha, max atom move = 1 6.08825e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.636 | 28.636 | 28.636 | 0.0 | 90.80 Neigh | 0.95041 | 0.95041 | 0.95041 | 0.0 | 3.01 Comm | 0.59061 | 0.59061 | 0.59061 | 0.0 | 1.87 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.00 Modify | 0.0020518 | 0.0020518 | 0.0020518 | 0.0 | 0.01 Other | | 1.357 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74966 ave 74966 max 74966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74966 Ave neighs/atom = 646.259 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1884655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884655 -215.29717 -215.29717 -7.700188 -61.622459 80.811876 -42.289981 -215.29717 0 1884700 -215.29741 -215.29741 -1.9132797 -2.3490167 -1.526069 -1.8647535 -215.29741 0 1884800 -215.29742 -215.29742 -0.072454113 -0.077103867 -0.048962087 -0.091296384 -215.29742 0 1884900 -215.29742 -215.29742 -0.022975463 -0.021046453 -0.021851603 -0.026028332 -215.29742 0 1885000 -215.29742 -215.29742 -0.0078163742 0.00062446145 -0.011370307 -0.012703277 -215.29742 0 1885060 -215.29742 -215.29742 -0.0050790023 -0.012568541 -0.0074118891 0.0047434228 -215.29742 0 Loop time of 16.9291 on 1 procs for 405 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.297174658 -215.297421432 -215.297421432 Force two-norm initial, final = 0.343781 6.87306e-05 Force max component initial, final = 0.251434 3.9114e-05 Final line search alpha, max atom move = 1 3.9114e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.2 | 15.2 | 15.2 | 0.0 | 89.78 Neigh | 0.58652 | 0.58652 | 0.58652 | 0.0 | 3.46 Comm | 0.40602 | 0.40602 | 0.40602 | 0.0 | 2.40 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.01 Other | | 0.7355 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1885060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885060 -215.3006 -215.3006 -1.704846 -80.418517 82.739956 -7.4359767 -215.3006 0 1885100 -215.3007 -215.3007 0.70422791 0.8975285 0.56693164 0.64822359 -215.3007 0 1885200 -215.3007 -215.3007 -0.25943226 -0.12908804 -0.5224482 -0.12676054 -215.3007 0 1885300 -215.3007 -215.3007 -0.1661313 -0.084063188 -0.002585134 -0.41174559 -215.3007 0 1885400 -215.3007 -215.3007 0.024707839 0.021314244 -0.14896622 0.20177549 -215.3007 0 1885500 -215.30071 -215.30071 0.013396528 0.027753955 0.0017207889 0.010714838 -215.30071 0 1885600 -215.30071 -215.30071 0.00044056629 0.0013488524 -0.00016575406 0.00013860054 -215.30071 0 1885700 -215.30071 -215.30071 1.2902884e-06 1.5535709e-06 4.4677487e-06 -2.1504543e-06 -215.30071 0 1885793 -215.30071 -215.30071 -1.3448299e-06 -1.2956612e-06 -1.3462257e-06 -1.3926028e-06 -215.30071 0 Loop time of 29.507 on 1 procs for 733 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.300598544 -215.300705079 -215.300705079 Force two-norm initial, final = 0.359812 7.8285e-09 Force max component initial, final = 0.257421 4.33272e-09 Final line search alpha, max atom move = 1 4.33272e-09 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.716 | 27.716 | 27.716 | 0.0 | 93.93 Neigh | 0.052335 | 0.052335 | 0.052335 | 0.0 | 0.18 Comm | 0.67203 | 0.67203 | 0.67203 | 0.0 | 2.28 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.00 Modify | 0.0019851 | 0.0019851 | 0.0019851 | 0.0 | 0.01 Other | | 1.064 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 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 : 1885793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885793 -215.29094 -215.29094 4.5196301 -90.9918 82.187888 22.362803 -215.29094 0 1885800 -215.29107 -215.29107 1.369441 2.2675694 -1.0000509 2.8408044 -215.29107 0 1885900 -215.29109 -215.29109 -0.0090156638 0.027628823 0.0097063396 -0.064382154 -215.29109 0 1886000 -215.29109 -215.29109 0.0029551394 0.06351072 0.056527629 -0.11117293 -215.29109 0 1886100 -215.29109 -215.29109 -0.003254111 0.0010503505 -0.0022602522 -0.0085524313 -215.29109 0 1886200 -215.29109 -215.29109 5.0049716e-05 0.00019813383 7.0621721e-05 -0.0001186064 -215.29109 0 1886270 -215.29109 -215.29109 4.0798777e-06 3.7046794e-05 -1.0171995e-05 -1.4635165e-05 -215.29109 0 Loop time of 19.3453 on 1 procs for 477 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.290937294 -215.291091087 -215.291091087 Force two-norm initial, final = 0.388094 4.02064e-07 Force max component initial, final = 0.283091 1.15309e-07 Final line search alpha, max atom move = 1 1.15309e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.19 | 18.19 | 18.19 | 0.0 | 94.03 Neigh | 0.18595 | 0.18595 | 0.18595 | 0.0 | 0.96 Comm | 0.38856 | 0.38856 | 0.38856 | 0.0 | 2.01 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0013089 | 0.0013089 | 0.0013089 | 0.0 | 0.01 Other | | 0.5794 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74422 ave 74422 max 74422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74422 Ave neighs/atom = 641.569 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 : 1886270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886270 -215.29933 -215.29933 -3.6685904 0.65953738 7.1675189 -18.832827 -215.29933 0 1886300 -215.29936 -215.29936 -1.0136027 -0.98083964 0.19577605 -2.2557446 -215.29936 0 1886400 -215.29936 -215.29936 0.39840032 0.59656975 -0.50818642 1.1068176 -215.29936 0 1886500 -215.29936 -215.29936 -0.24256027 -0.28464724 0.10136198 -0.54439555 -215.29936 0 1886600 -215.29936 -215.29936 0.10936824 0.11282568 0.031305519 0.18397353 -215.29936 0 1886700 -215.29936 -215.29936 0.030887553 0.033794581 0.0080314056 0.050836673 -215.29936 0 1886800 -215.29936 -215.29936 0.00025913904 0.00040508146 -2.0592016e-05 0.00039292768 -215.29936 0 1886850 -215.29936 -215.29936 5.0780526e-05 -0.00029322625 5.249733e-05 0.0003930705 -215.29936 0 Loop time of 23.7408 on 1 procs for 580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.299331798 -215.299364752 -215.299364752 Force two-norm initial, final = 0.064016 1.72034e-06 Force max component initial, final = 0.0585937 1.22298e-06 Final line search alpha, max atom move = 1 1.22298e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.946 | 21.946 | 21.946 | 0.0 | 92.44 Neigh | 0.44247 | 0.44247 | 0.44247 | 0.0 | 1.86 Comm | 0.37869 | 0.37869 | 0.37869 | 0.0 | 1.60 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.0015719 | 0.0015719 | 0.0015719 | 0.0 | 0.01 Other | | 0.9716 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74410 ave 74410 max 74410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74410 Ave neighs/atom = 641.466 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 : 1886850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886850 -215.28158 -215.28158 7.1406741 -97.285126 79.305413 39.401736 -215.28158 0 1886900 -215.28182 -215.28182 -0.9984895 -0.62127148 -1.2981236 -1.0760734 -215.28182 0 1887000 -215.28183 -215.28183 -0.24507176 -0.5655976 -0.073641174 -0.095976494 -215.28183 0 1887100 -215.28183 -215.28183 -0.03805007 0.00039004414 -0.047497204 -0.067043051 -215.28183 0 1887200 -215.28183 -215.28183 -0.0070205694 -0.03253024 -0.029865271 0.041333803 -215.28183 0 1887300 -215.28183 -215.28183 -0.00010322531 -0.0040958003 0.0054517847 -0.0016656603 -215.28183 0 1887400 -215.28183 -215.28183 8.8853805e-07 1.0482313e-05 2.2369463e-06 -1.0053645e-05 -215.28183 0 1887463 -215.28183 -215.28183 -4.9645807e-07 3.5528152e-07 6.2050153e-06 -8.049671e-06 -215.28183 0 Loop time of 25.0739 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.281579736 -215.28183009 -215.28183009 Force two-norm initial, final = 0.410208 3.17126e-08 Force max component initial, final = 0.302672 2.50421e-08 Final line search alpha, max atom move = 1 2.50421e-08 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.182 | 23.182 | 23.182 | 0.0 | 92.45 Neigh | 0.45782 | 0.45782 | 0.45782 | 0.0 | 1.83 Comm | 0.43919 | 0.43919 | 0.43919 | 0.0 | 1.75 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.00 Modify | 0.0017095 | 0.0017095 | 0.0017095 | 0.0 | 0.01 Other | | 0.9928 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74190 ave 74190 max 74190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74190 Ave neighs/atom = 639.569 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 : 1887463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887463 -215.25868 -215.25868 10.367629 -94.1113 71.980527 53.233661 -215.25868 0 1887500 -215.259 -215.259 0.091549122 2.0075151 -0.78530811 -0.94755965 -215.259 0 1887600 -215.25902 -215.25902 -0.060373758 -0.13667308 0.25411411 -0.2985623 -215.25902 0 1887700 -215.25902 -215.25902 -0.0012175984 -0.072339382 0.010651425 0.058035162 -215.25902 0 1887800 -215.25902 -215.25902 0.00026855502 0.00014799973 0.0015715521 -0.0009138868 -215.25902 0 1887900 -215.25902 -215.25902 1.1083493e-07 1.7534024e-06 -3.5971535e-06 2.1762559e-06 -215.25902 0 1887946 -215.25902 -215.25902 2.1302425e-06 1.1742403e-06 1.0826005e-05 -5.6095181e-06 -215.25902 0 Loop time of 19.9636 on 1 procs for 483 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.258681065 -215.259016984 -215.259016984 Force two-norm initial, final = 0.405705 3.82045e-08 Force max component initial, final = 0.29281 3.36748e-08 Final line search alpha, max atom move = 1 3.36748e-08 Iterations, force evaluations = 483 965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.339 | 18.339 | 18.339 | 0.0 | 91.86 Neigh | 0.5264 | 0.5264 | 0.5264 | 0.0 | 2.64 Comm | 0.34429 | 0.34429 | 0.34429 | 0.0 | 1.72 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0012739 | 0.0012739 | 0.0012739 | 0.0 | 0.01 Other | | 0.7522 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74178 ave 74178 max 74178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74178 Ave neighs/atom = 639.466 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 : 1887946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887946 -215.23443 -215.23443 9.9843781 -86.374902 61.162994 55.165043 -215.23443 0 1888000 -215.23476 -215.23476 4.7919188 4.2610261 1.0277063 9.087024 -215.23476 0 1888100 -215.23477 -215.23477 -0.24857659 -0.33462315 -0.39941321 -0.011693419 -215.23477 0 1888200 -215.23477 -215.23477 0.16493744 0.35096074 0.25040477 -0.1065532 -215.23477 0 1888300 -215.23477 -215.23477 -0.013619131 -0.0089650577 -0.014032908 -0.017859427 -215.23477 0 1888400 -215.23477 -215.23477 0.00037933455 0.0015609346 0.0026168678 -0.0030397987 -215.23477 0 1888500 -215.23477 -215.23477 0.00010322339 -0.00022045298 -0.00040409038 0.00093421354 -215.23477 0 1888600 -215.23477 -215.23477 1.8708701e-05 9.3781045e-05 0.00012190667 -0.00015956161 -215.23477 0 1888700 -215.23477 -215.23477 2.1549062e-06 2.5666914e-06 1.7594407e-06 2.1385865e-06 -215.23477 0 1888800 -215.23477 -215.23477 2.7078051e-09 -1.1775689e-08 1.4294153e-08 5.6049514e-09 -215.23477 0 1888900 -215.23477 -215.23477 1.1914278e-09 1.096287e-09 1.8535653e-09 6.2443102e-10 -215.23477 0 1888932 -215.23477 -215.23477 -1.4268647e-09 -1.0362511e-10 9.8267974e-10 -5.1596488e-09 -215.23477 0 Loop time of 40.334 on 1 procs for 986 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.234428294 -215.234767399 -215.234767399 Force two-norm initial, final = 0.37328 1.74871e-11 Force max component initial, final = 0.268756 1.60527e-11 Final line search alpha, max atom move = 1 1.60527e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.429 | 37.429 | 37.429 | 0.0 | 92.80 Neigh | 0.64242 | 0.64242 | 0.64242 | 0.0 | 1.59 Comm | 0.646 | 0.646 | 0.646 | 0.0 | 1.60 Output | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.00 Modify | 0.0027237 | 0.0027237 | 0.0027237 | 0.0 | 0.01 Other | | 1.613 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73922 ave 73922 max 73922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73922 Ave neighs/atom = 637.259 Neighbor list builds = 56 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1888932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888932 -215.2121 -215.2121 9.8117147 -71.537792 49.624814 51.348122 -215.2121 0 1889000 -215.21236 -215.21236 -0.67214022 0.42052557 -1.8812352 -0.55571106 -215.21236 0 1889100 -215.21238 -215.21238 -0.34401971 -0.090955132 -0.31467165 -0.62643236 -215.21238 0 1889200 -215.21238 -215.21238 -0.19558638 -0.11241997 -0.36406347 -0.11027571 -215.21238 0 1889300 -215.21238 -215.21238 -0.031612091 -0.036112676 -0.038197019 -0.020526578 -215.21238 0 1889400 -215.21238 -215.21238 -0.054809841 -0.0070624923 -0.06420608 -0.093160951 -215.21238 0 1889500 -215.21238 -215.21238 -0.0033796975 -0.034299251 -6.6930201e-05 0.024227088 -215.21238 0 1889600 -215.21238 -215.21238 -0.00047909026 -0.00060737747 0.0010814851 -0.0019113784 -215.21238 0 1889700 -215.21238 -215.21238 1.6845125e-05 0.00013805909 6.9228413e-05 -0.00015675213 -215.21238 0 1889800 -215.21238 -215.21238 -7.0576681e-09 1.6951413e-07 -1.4097172e-07 -4.9715411e-08 -215.21238 0 1889900 -215.21238 -215.21238 4.3838576e-09 2.9620485e-09 5.7909114e-09 4.398613e-09 -215.21238 0 1889911 -215.21238 -215.21238 -1.0026521e-08 -1.4587173e-08 -2.5151696e-09 -1.2977219e-08 -215.21238 0 Loop time of 40.1778 on 1 procs for 979 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.21210454 -215.212380977 -215.212380977 Force two-norm initial, final = 0.316458 6.14934e-11 Force max component initial, final = 0.222604 4.54065e-11 Final line search alpha, max atom move = 1 4.54065e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.111 | 37.111 | 37.111 | 0.0 | 92.37 Neigh | 0.77524 | 0.77524 | 0.77524 | 0.0 | 1.93 Comm | 0.68409 | 0.68409 | 0.68409 | 0.0 | 1.70 Output | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.00 Modify | 0.0026762 | 0.0026762 | 0.0026762 | 0.0 | 0.01 Other | | 1.604 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1889911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889911 -215.19431 -215.19431 7.7939628 -53.7016 36.301862 40.781626 -215.19431 0 1890000 -215.19448 -215.19448 -1.3393511 -3.6222599 0.42476235 -0.82055584 -215.19448 0 1890100 -215.19448 -215.19448 -0.014284159 -0.18778395 0.29951855 -0.15458708 -215.19448 0 1890200 -215.19448 -215.19448 0.026248703 -0.23800639 0.11342807 0.20332443 -215.19448 0 1890300 -215.19448 -215.19448 0.051267558 0.026611726 0.11500934 0.012181612 -215.19448 0 1890400 -215.19448 -215.19448 0.05032244 0.037845649 0.058621401 0.05450027 -215.19448 0 1890500 -215.19448 -215.19448 0.020139361 0.028057188 0.03735372 -0.0049928254 -215.19448 0 1890600 -215.19448 -215.19448 0.022648771 0.02359828 0.02375037 0.020597664 -215.19448 0 1890700 -215.19448 -215.19448 -0.0011124951 -0.001440955 -0.00045850076 -0.0014380296 -215.19448 0 1890800 -215.19448 -215.19448 -1.5256772e-05 -1.0312745e-05 -1.1639413e-05 -2.3818158e-05 -215.19448 0 1890900 -215.19448 -215.19448 -3.9839969e-07 -1.9207707e-07 -3.4673084e-07 -6.5639118e-07 -215.19448 0 1891000 -215.19448 -215.19448 1.2558914e-09 4.85436e-09 2.6845196e-09 -3.7712055e-09 -215.19448 0 1891100 -215.19448 -215.19448 -4.5404635e-09 -6.4024098e-09 -2.7565232e-09 -4.4624574e-09 -215.19448 0 1891122 -215.19448 -215.19448 -4.826171e-10 -8.0239447e-10 -1.0977606e-09 4.5230375e-10 -215.19448 0 Loop time of 49.1603 on 1 procs for 1211 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.194311158 -215.194482908 -215.194482908 Force two-norm initial, final = 0.239949 5.03385e-12 Force max component initial, final = 0.167113 3.41578e-12 Final line search alpha, max atom move = 1 3.41578e-12 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.021 | 46.021 | 46.021 | 0.0 | 93.61 Neigh | 0.38557 | 0.38557 | 0.38557 | 0.0 | 0.78 Comm | 0.77041 | 0.77041 | 0.77041 | 0.0 | 1.57 Output | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.00 Modify | 0.0032463 | 0.0032463 | 0.0032463 | 0.0 | 0.01 Other | | 1.979 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 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 : 1891122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891122 -215.18286 -215.18286 5.0889364 -33.409385 22.223614 26.452581 -215.18286 0 1891200 -215.18293 -215.18293 1.0546574 -0.00089083254 -0.066741831 3.2316048 -215.18293 0 1891300 -215.18293 -215.18293 0.023471006 0.049380609 -0.04347331 0.064505719 -215.18293 0 1891400 -215.18293 -215.18293 0.013630362 -0.017942293 0.028813848 0.03001953 -215.18293 0 1891500 -215.18293 -215.18293 -0.010443406 -0.0038433862 -0.024639605 -0.0028472258 -215.18293 0 1891600 -215.18293 -215.18293 -0.00029474794 -0.00094985703 -0.00069378601 0.00075939923 -215.18293 0 1891700 -215.18293 -215.18293 -2.6945884e-05 -1.5681354e-05 -3.7012653e-05 -2.8143645e-05 -215.18293 0 1891800 -215.18293 -215.18293 1.9751738e-07 -3.3214387e-06 6.1701584e-06 -2.2561675e-06 -215.18293 0 1891900 -215.18293 -215.18293 5.2338502e-07 5.0726117e-07 6.3540239e-07 4.2749149e-07 -215.18293 0 1891981 -215.18293 -215.18293 3.1593434e-09 -1.4242876e-09 4.0008128e-10 1.0502237e-08 -215.18293 0 Loop time of 34.9908 on 1 procs for 859 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182861649 -215.182933556 -215.182933556 Force two-norm initial, final = 0.150673 3.4956e-11 Force max component initial, final = 0.103971 3.2682e-11 Final line search alpha, max atom move = 1 3.2682e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.671 | 32.671 | 32.671 | 0.0 | 93.37 Neigh | 0.49657 | 0.49657 | 0.49657 | 0.0 | 1.42 Comm | 0.47491 | 0.47491 | 0.47491 | 0.0 | 1.36 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.00 Modify | 0.0022845 | 0.0022845 | 0.0022845 | 0.0 | 0.01 Other | | 1.345 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74126 ave 74126 max 74126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74126 Ave neighs/atom = 639.017 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 : 1891981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891981 -215.17881 -215.17881 1.4529648 -12.25716 7.5143808 9.1016737 -215.17881 0 1892000 -215.17882 -215.17882 -0.20097936 -0.10461438 -0.54771594 0.049392244 -215.17882 0 1892100 -215.17882 -215.17882 -0.070139212 -0.055838084 -0.074781599 -0.079797952 -215.17882 0 1892200 -215.17882 -215.17882 -0.0037182192 -0.01275519 -0.012373967 0.0139745 -215.17882 0 1892300 -215.17882 -215.17882 0.001694587 0.0050054449 0.0021365027 -0.0020581866 -215.17882 0 1892400 -215.17882 -215.17882 -0.0011794136 -0.0024554689 -0.015333554 0.014250782 -215.17882 0 1892442 -215.17882 -215.17882 -3.7773713e-05 -5.1643607e-05 -6.3210841e-05 1.5333098e-06 -215.17882 0 Loop time of 18.6054 on 1 procs for 461 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.178811827 -215.17882298 -215.17882298 Force two-norm initial, final = 0.0534475 4.11916e-07 Force max component initial, final = 0.0381459 1.96717e-07 Final line search alpha, max atom move = 1 1.96717e-07 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.5 | 17.5 | 17.5 | 0.0 | 94.06 Neigh | 0.05649 | 0.05649 | 0.05649 | 0.0 | 0.30 Comm | 0.35358 | 0.35358 | 0.35358 | 0.0 | 1.90 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.001236 | 0.001236 | 0.001236 | 0.0 | 0.01 Other | | 0.6936 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73886 ave 73886 max 73886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73886 Ave neighs/atom = 636.948 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 : 1892442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892442 -215.18252 -215.18252 -1.2863987 10.785219 -6.9440532 -7.700362 -215.18252 0 1892500 -215.18252 -215.18252 0.021902882 -0.030279122 0.033516631 0.062471138 -215.18252 0 1892600 -215.18252 -215.18252 -0.081478775 0.19592538 -0.076459514 -0.36390219 -215.18252 0 1892700 -215.18252 -215.18252 0.043624432 -0.14087881 0.14855155 0.12320056 -215.18252 0 1892800 -215.18252 -215.18252 0.00090006164 0.013349321 -0.018924804 0.008275668 -215.18252 0 1892900 -215.18252 -215.18252 0.00012760187 -0.00041119832 -0.00049008692 0.0012840908 -215.18252 0 1893000 -215.18252 -215.18252 3.9670287e-06 -8.8290966e-06 -8.6576611e-06 2.9387844e-05 -215.18252 0 1893100 -215.18252 -215.18252 -6.5865306e-08 2.8257672e-08 -1.8319766e-07 -4.2655931e-08 -215.18252 0 1893200 -215.18252 -215.18252 2.7944013e-09 4.8444083e-10 5.8035364e-09 2.0952267e-09 -215.18252 0 1893212 -215.18252 -215.18252 -1.4886911e-09 -4.1222605e-09 -1.2198999e-09 8.7608717e-10 -215.18252 0 Loop time of 31.0257 on 1 procs for 770 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182515749 -215.18252469 -215.18252469 Force two-norm initial, final = 0.0470232 1.44851e-11 Force max component initial, final = 0.0335654 1.28285e-11 Final line search alpha, max atom move = 1 1.28285e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.307 | 29.307 | 29.307 | 0.0 | 94.46 Neigh | 0.048371 | 0.048371 | 0.048371 | 0.0 | 0.16 Comm | 0.34564 | 0.34564 | 0.34564 | 0.0 | 1.11 Output | 0.02089 | 0.02089 | 0.02089 | 0.0 | 0.07 Modify | 0.022355 | 0.022355 | 0.022355 | 0.0 | 0.07 Other | | 1.282 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74110 ave 74110 max 74110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74110 Ave neighs/atom = 638.879 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 : 1893212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893212 -215.19364 -215.19364 -5.6582664 31.352359 -21.518688 -26.808471 -215.19364 0 1893300 -215.19371 -215.19371 -0.08988245 -0.27605536 0.027561935 -0.021153922 -215.19371 0 1893400 -215.19371 -215.19371 -0.027375832 -0.11203255 0.083392334 -0.053487283 -215.19371 0 1893500 -215.19371 -215.19371 -0.038457421 -0.066959061 0.015586258 -0.063999459 -215.19371 0 1893600 -215.19371 -215.19371 0.00011848587 0.00090374803 0.00067009042 -0.0012183808 -215.19371 0 1893653 -215.19371 -215.19371 -8.3155597e-06 -1.0936446e-05 -1.1015486e-05 -2.9947471e-06 -215.19371 0 Loop time of 18.103 on 1 procs for 441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.193640591 -215.193707754 -215.193707754 Force two-norm initial, final = 0.145839 5.01202e-08 Force max component initial, final = 0.0975728 3.42833e-08 Final line search alpha, max atom move = 1 3.42833e-08 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.713 | 16.713 | 16.713 | 0.0 | 92.32 Neigh | 0.26837 | 0.26837 | 0.26837 | 0.0 | 1.48 Comm | 0.3704 | 0.3704 | 0.3704 | 0.0 | 2.05 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.0012212 | 0.0012212 | 0.0012212 | 0.0 | 0.01 Other | | 0.7498 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 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 : 1893653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893653 -215.21114 -215.21114 -7.6924519 51.701837 -35.274377 -39.504816 -215.21114 0 1893700 -215.21129 -215.21129 0.10107414 0.098089009 -0.1715208 0.37665422 -215.21129 0 1893800 -215.2113 -215.2113 -0.19335704 -0.17891553 0.11888298 -0.52003858 -215.2113 0 1893900 -215.2113 -215.2113 -0.014656347 0.05869948 -0.11755877 0.014890243 -215.2113 0 1894000 -215.2113 -215.2113 0.091740058 0.039144756 0.094681133 0.14139429 -215.2113 0 1894100 -215.2113 -215.2113 -0.00072135987 -0.00086964206 -0.0012290881 -6.5349462e-05 -215.2113 0 1894200 -215.2113 -215.2113 -0.0067793475 0.00024684977 -0.0091038121 -0.01148108 -215.2113 0 1894300 -215.2113 -215.2113 -5.3490958e-05 0.00078331694 -0.00055895819 -0.00038483163 -215.2113 0 1894400 -215.2113 -215.2113 1.9808624e-06 -1.7457265e-05 -1.4470338e-05 3.787019e-05 -215.2113 0 1894500 -215.2113 -215.2113 4.6943279e-09 1.6896667e-08 -1.7150628e-08 1.4336944e-08 -215.2113 0 1894600 -215.2113 -215.2113 5.9395193e-10 8.8964622e-10 2.9520623e-10 5.9700335e-10 -215.2113 0 1894700 -215.2113 -215.2113 -5.2678228e-10 -1.5219416e-09 2.1051623e-09 -2.1635676e-09 -215.2113 0 1894748 -215.2113 -215.2113 -1.3865445e-09 -3.0062391e-10 -1.1790852e-09 -2.6799244e-09 -215.2113 0 Loop time of 44.5778 on 1 procs for 1095 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.211136616 -215.211298593 -215.211298593 Force two-norm initial, final = 0.231901 9.22216e-12 Force max component initial, final = 0.160897 8.34052e-12 Final line search alpha, max atom move = 1 8.34052e-12 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.622 | 41.622 | 41.622 | 0.0 | 93.37 Neigh | 0.3111 | 0.3111 | 0.3111 | 0.0 | 0.70 Comm | 0.62126 | 0.62126 | 0.62126 | 0.0 | 1.39 Output | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.00 Modify | 0.023408 | 0.023408 | 0.023408 | 0.0 | 0.05 Other | | 1.999 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 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 : 1894748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894748 -215.2332 -215.2332 -9.3272541 69.454821 -48.151843 -49.284741 -215.2332 0 1894800 -215.23346 -215.23346 -2.6356614 2.0377146 -5.1265924 -4.8181064 -215.23346 0 1894900 -215.23347 -215.23347 0.18075289 -0.33196056 0.58559009 0.28862914 -215.23347 0 1895000 -215.23347 -215.23347 -0.29914735 -0.11783854 -0.23856159 -0.54104193 -215.23347 0 1895100 -215.23347 -215.23347 -0.18553795 -0.083127835 -0.28925185 -0.18423416 -215.23347 0 1895200 -215.23347 -215.23347 -0.0044291736 -0.0045174709 -0.0038358783 -0.0049341717 -215.23347 0 1895300 -215.23347 -215.23347 -0.0071427786 -0.0084318558 -0.0033825659 -0.0096139141 -215.23347 0 1895317 -215.23347 -215.23347 0.0019752545 0.0015977811 0.0027499888 0.0015779937 -215.23347 0 Loop time of 23.3519 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.233204095 -215.233466642 -215.233466642 Force two-norm initial, final = 0.306313 1.59686e-05 Force max component initial, final = 0.216135 8.55882e-06 Final line search alpha, max atom move = 1 8.55882e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.826 | 21.826 | 21.826 | 0.0 | 93.46 Neigh | 0.34615 | 0.34615 | 0.34615 | 0.0 | 1.48 Comm | 0.26679 | 0.26679 | 0.26679 | 0.0 | 1.14 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.022025 | 0.022025 | 0.022025 | 0.0 | 0.09 Other | | 0.8911 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74118 ave 74118 max 74118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74118 Ave neighs/atom = 638.948 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 : 1895317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895317 -215.25731 -215.25731 -10.40932 82.99717 -60.171365 -54.053766 -215.25731 0 1895400 -215.25763 -215.25763 -1.285614 -2.069482 -1.2767073 -0.51065257 -215.25763 0 1895500 -215.25764 -215.25764 -0.056423417 -0.020901078 -0.079452055 -0.068917118 -215.25764 0 1895600 -215.25764 -215.25764 -0.032513014 -0.039992345 -0.013449986 -0.044096712 -215.25764 0 1895700 -215.25764 -215.25764 -0.0070713392 -0.001473352 -0.0040470714 -0.015693594 -215.25764 0 1895702 -215.25764 -215.25764 -1.8489023e-05 1.8862496e-07 -9.3756162e-05 3.8100468e-05 -215.25764 0 Loop time of 15.9775 on 1 procs for 385 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.257308631 -215.257638281 -215.257638281 Force two-norm initial, final = 0.362486 3.65936e-06 Force max component initial, final = 0.258262 7.91914e-07 Final line search alpha, max atom move = 1 7.91914e-07 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.721 | 14.721 | 14.721 | 0.0 | 92.13 Neigh | 0.42349 | 0.42349 | 0.42349 | 0.0 | 2.65 Comm | 0.24639 | 0.24639 | 0.24639 | 0.0 | 1.54 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.01 Other | | 0.5858 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74166 ave 74166 max 74166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74166 Ave neighs/atom = 639.362 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1895702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895702 -215.2802 -215.2802 -9.6647165 91.893972 -69.9668 -50.921321 -215.2802 0 1895800 -215.28052 -215.28052 -2.1885318 -0.79084996 -4.0558015 -1.718944 -215.28052 0 1895900 -215.28052 -215.28052 0.047178702 0.096621976 -0.20985547 0.2547696 -215.28052 0 1896000 -215.28052 -215.28052 0.057968438 0.25028723 0.059375514 -0.13575743 -215.28052 0 1896100 -215.28052 -215.28052 -0.00013312059 0.0005521654 9.4240973e-05 -0.0010457681 -215.28052 0 1896162 -215.28052 -215.28052 -1.8301125e-05 0.0001271249 -0.00012326091 -5.8767369e-05 -215.28052 0 Loop time of 19.144 on 1 procs for 460 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.280198586 -215.280524251 -215.280524251 Force two-norm initial, final = 0.394289 2.45206e-06 Force max component initial, final = 0.285927 5.57597e-07 Final line search alpha, max atom move = 1 5.57597e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.374 | 17.374 | 17.374 | 0.0 | 90.76 Neigh | 0.57625 | 0.57625 | 0.57625 | 0.0 | 3.01 Comm | 0.4282 | 0.4282 | 0.4282 | 0.0 | 2.24 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.0013716 | 0.0013716 | 0.0013716 | 0.0 | 0.01 Other | | 0.7637 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74122 ave 74122 max 74122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74122 Ave neighs/atom = 638.983 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 : 1896162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896162 -215.29807 -215.29807 -7.3872192 94.986248 -77.865643 -39.282263 -215.29807 0 1896200 -215.29831 -215.29831 -0.37809738 -0.39319727 -0.37572239 -0.36537248 -215.29831 0 1896300 -215.29832 -215.29832 0.28082774 0.011864501 0.5031106 0.32750811 -215.29832 0 1896400 -215.29832 -215.29832 0.018303118 -0.014706426 0.05507883 0.01453695 -215.29832 0 1896500 -215.29832 -215.29832 0.076304169 0.086708729 0.10035288 0.041850902 -215.29832 0 1896600 -215.29832 -215.29832 0.0013656271 0.0014246347 0.0012011842 0.0014710623 -215.29832 0 1896700 -215.29832 -215.29832 1.380735e-06 9.4120511e-06 -5.2450656e-06 -2.4780566e-08 -215.29832 0 1896800 -215.29832 -215.29832 8.8742034e-08 -1.4487896e-06 1.1379468e-06 5.77069e-07 -215.29832 0 1896900 -215.29832 -215.29832 1.1825838e-09 4.2614724e-09 1.4525816e-09 -2.1663024e-09 -215.29832 0 1896920 -215.29832 -215.29832 -1.8316405e-09 -6.3744577e-09 -3.5396497e-10 1.2335012e-09 -215.29832 0 Loop time of 30.9677 on 1 procs for 758 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.298070414 -215.298319694 -215.298319694 Force two-norm initial, final = 0.402133 2.66245e-11 Force max component initial, final = 0.295532 1.98236e-11 Final line search alpha, max atom move = 1 1.98236e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.593 | 28.593 | 28.593 | 0.0 | 92.33 Neigh | 0.45902 | 0.45902 | 0.45902 | 0.0 | 1.48 Comm | 0.49991 | 0.49991 | 0.49991 | 0.0 | 1.61 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.0019662 | 0.0019662 | 0.0019662 | 0.0 | 0.01 Other | | 1.413 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74298 ave 74298 max 74298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74298 Ave neighs/atom = 640.5 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1896920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896920 -215.30685 -215.30685 -3.3441256 91.965579 -82.999923 -18.998032 -215.30685 0 1897000 -215.307 -215.307 -0.33160854 -0.37877524 -0.21818522 -0.39786517 -215.307 0 1897100 -215.307 -215.307 0.097811821 0.069928711 0.11173669 0.11177006 -215.307 0 1897200 -215.307 -215.307 -0.0086343741 0.0068696773 -0.030717905 -0.0020548945 -215.307 0 1897300 -215.307 -215.307 4.736877e-05 0.00084867915 -0.00070962372 3.0508804e-06 -215.307 0 1897400 -215.307 -215.307 1.1474191e-06 0.00010013214 -6.2539241e-05 -3.4150643e-05 -215.307 0 1897500 -215.307 -215.307 4.5084011e-10 6.143986e-09 2.387221e-10 -5.0301877e-09 -215.307 0 1897600 -215.307 -215.307 -1.0055333e-09 3.2191432e-11 -9.1544131e-10 -2.13335e-09 -215.307 0 1897679 -215.307 -215.307 1.2547757e-09 -4.0993268e-10 2.3982156e-09 1.7760443e-09 -215.307 0 Loop time of 30.9074 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.306853248 -215.306999953 -215.306999953 Force two-norm initial, final = 0.390175 1.0535e-11 Force max component initial, final = 0.286121 7.46392e-12 Final line search alpha, max atom move = 1 7.46392e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.689 | 28.689 | 28.689 | 0.0 | 92.82 Neigh | 0.22342 | 0.22342 | 0.22342 | 0.0 | 0.72 Comm | 0.53973 | 0.53973 | 0.53973 | 0.0 | 1.75 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.00 Modify | 0.0020559 | 0.0020559 | 0.0020559 | 0.0 | 0.01 Other | | 1.453 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74706 ave 74706 max 74706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74706 Ave neighs/atom = 644.017 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 : 1897679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897679 -215.3027 -215.3027 1.593392 80.739179 -85.448014 9.4890113 -215.3027 0 1897700 -215.30281 -215.30281 0.029267367 0.16740393 -0.18005434 0.10045251 -215.30281 0 1897800 -215.30281 -215.30281 0.046281471 0.067755077 0.026134222 0.044955112 -215.30281 0 1897900 -215.30281 -215.30281 -0.00054934372 0.0016449125 -0.001707577 -0.0015853667 -215.30281 0 1897980 -215.30281 -215.30281 -9.8322969e-05 0.00041127494 -0.00048972642 -0.00021651743 -215.30281 0 Loop time of 12.2434 on 1 procs for 301 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.30269741 -215.302810671 -215.302810671 Force two-norm initial, final = 0.367045 3.83208e-06 Force max component initial, final = 0.265838 1.52419e-06 Final line search alpha, max atom move = 1 1.52419e-06 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.496 | 11.496 | 11.496 | 0.0 | 93.90 Neigh | 0.069057 | 0.069057 | 0.069057 | 0.0 | 0.56 Comm | 0.22514 | 0.22514 | 0.22514 | 0.0 | 1.84 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.021214 | 0.021214 | 0.021214 | 0.0 | 0.17 Other | | 0.4314 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74718 ave 74718 max 74718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74718 Ave neighs/atom = 644.121 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 : 1897980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897980 -215.28267 -215.28267 8.5846696 64.396022 -84.205659 45.563646 -215.28267 0 1898000 -215.28291 -215.28291 -1.9515172 -9.539964 8.1534853 -4.4680729 -215.28291 0 1898100 -215.28294 -215.28294 1.0720933 1.0953546 1.2227518 0.89817336 -215.28294 0 1898200 -215.28294 -215.28294 -0.02208374 -0.035395917 -0.010341975 -0.020513327 -215.28294 0 1898300 -215.28294 -215.28294 0.00044249559 -0.0011294142 0.00085251728 0.0016043837 -215.28294 0 1898400 -215.28294 -215.28294 3.0993157e-07 1.8233446e-06 -1.1550684e-06 2.6151853e-07 -215.28294 0 1898500 -215.28294 -215.28294 -2.7448032e-07 -8.2868521e-08 6.9090936e-07 -1.4314818e-06 -215.28294 0 1898600 -215.28294 -215.28294 -1.2451685e-06 -1.3197016e-06 -3.0489156e-06 6.3311185e-07 -215.28294 0 1898700 -215.28294 -215.28294 -3.7327056e-07 -3.7457798e-07 -3.8615804e-07 -3.5907565e-07 -215.28294 0 1898715 -215.28294 -215.28294 -4.164694e-09 8.6405049e-08 -7.6943168e-08 -2.1955963e-08 -215.28294 0 Loop time of 30.196 on 1 procs for 735 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.282665399 -215.282938898 -215.282938898 Force two-norm initial, final = 0.360408 7.46522e-10 Force max component initial, final = 0.261975 2.68755e-10 Final line search alpha, max atom move = 1 2.68755e-10 Iterations, force evaluations = 735 1469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.207 | 28.207 | 28.207 | 0.0 | 93.41 Neigh | 0.46413 | 0.46413 | 0.46413 | 0.0 | 1.54 Comm | 0.51421 | 0.51421 | 0.51421 | 0.0 | 1.70 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.00 Modify | 0.0019319 | 0.0019319 | 0.0019319 | 0.0 | 0.01 Other | | 1.008 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 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 : 1898715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898715 -215.24536 -215.24536 15.938837 42.432857 -80.002795 85.386451 -215.24536 0 1898800 -215.24604 -215.24604 4.2114438 7.476631 1.6375097 3.5201909 -215.24604 0 1898900 -215.24606 -215.24606 1.2929774 1.7652517 -1.5619685 3.6756491 -215.24606 0 1899000 -215.24607 -215.24607 0.022000438 -0.0031953089 0.031437113 0.037759509 -215.24607 0 1899100 -215.24607 -215.24607 -0.064257644 0.033730273 -0.11350411 -0.1129991 -215.24607 0 1899200 -215.24607 -215.24607 -0.0069409736 -0.0026183039 -0.019039053 0.00083443611 -215.24607 0 1899300 -215.24607 -215.24607 -0.0011475452 0.0011239407 -0.0074407544 0.002874178 -215.24607 0 1899400 -215.24607 -215.24607 -0.00025783578 -0.00013409957 -0.00039786151 -0.00024154626 -215.24607 0 1899460 -215.24607 -215.24607 1.795814e-08 1.2112803e-06 -1.1678024e-06 1.0396539e-08 -215.24607 0 Loop time of 31.1434 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.245363615 -215.246072742 -215.246072742 Force two-norm initial, final = 0.391711 5.14449e-08 Force max component initial, final = 0.265662 1.07284e-08 Final line search alpha, max atom move = 0.5 5.3642e-09 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.283 | 28.283 | 28.283 | 0.0 | 90.81 Neigh | 0.90504 | 0.90504 | 0.90504 | 0.0 | 2.91 Comm | 0.57869 | 0.57869 | 0.57869 | 0.0 | 1.86 Output | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.00 Modify | 0.0020103 | 0.0020103 | 0.0020103 | 0.0 | 0.01 Other | | 1.375 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74938 ave 74938 max 74938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74938 Ave neighs/atom = 646.017 Neighbor list builds = 83 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 : 1899460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899460 -215.19134 -215.19134 23.37901 17.65672 -73.136155 125.61646 -215.19134 0 1899500 -215.19264 -215.19264 7.6314102 14.909778 -3.0892989 11.073752 -215.19264 0 1899600 -215.19274 -215.19274 0.31240875 -1.7665886 0.25438417 2.4494306 -215.19274 0 1899700 -215.19274 -215.19274 0.066976449 -0.19836022 0.24271956 0.15657001 -215.19274 0 1899800 -215.19274 -215.19274 0.17009028 0.24758762 0.076362316 0.18632091 -215.19274 0 1899900 -215.19274 -215.19274 0.071684627 0.097796663 0.08190227 0.035354948 -215.19274 0 1900000 -215.19274 -215.19274 -0.0010539006 -0.00072585134 -0.00049144732 -0.0019444032 -215.19274 0 1900100 -215.19274 -215.19274 -0.0001562631 -0.00045690354 -0.00072691203 0.00071502627 -215.19274 0 1900200 -215.19274 -215.19274 -5.2559699e-05 -5.9130605e-05 -6.2201872e-05 -3.634662e-05 -215.19274 0 1900224 -215.19274 -215.19274 -6.9309505e-09 -6.0276914e-09 -1.3204114e-08 -1.5610461e-09 -215.19274 0 Loop time of 31.9009 on 1 procs for 764 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 = -215.191339871 -215.192742194 -215.192742194 Force two-norm initial, final = 0.463618 2.88894e-09 Force max component initial, final = 0.390867 6.49752e-10 Final line search alpha, max atom move = 0.5 3.24876e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.146 | 29.146 | 29.146 | 0.0 | 91.36 Neigh | 0.98531 | 0.98531 | 0.98531 | 0.0 | 3.09 Comm | 0.4702 | 0.4702 | 0.4702 | 0.0 | 1.47 Output | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.00 Modify | 0.0020235 | 0.0020235 | 0.0020235 | 0.0 | 0.01 Other | | 1.297 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1900224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900224 -215.12301 -215.12301 29.853775 -7.4944058 -64.960152 162.01588 -215.12301 0 1900300 -215.12519 -215.12519 0.20165611 2.0876271 -1.0033093 -0.47934949 -215.12519 0 1900400 -215.12523 -215.12523 0.27207524 0.86693731 -0.13997476 0.089263171 -215.12523 0 1900500 -215.12523 -215.12523 -0.030044826 -0.0741393 -0.07853041 0.062535232 -215.12523 0 1900600 -215.12523 -215.12523 0.00065526986 -0.11058357 0.083528709 0.029020673 -215.12523 0 1900700 -215.12523 -215.12523 -2.0031792e-05 -0.00016672446 -0.0004073342 0.00051396328 -215.12523 0 1900800 -215.12523 -215.12523 -1.3816714e-06 -1.925341e-06 -9.9339722e-07 -1.226276e-06 -215.12523 0 1900900 -215.12523 -215.12523 9.2588219e-09 -1.315797e-07 -2.9649191e-08 1.8900536e-07 -215.12523 0 1901000 -215.12523 -215.12523 -3.399939e-08 -5.9161298e-08 -2.8137777e-08 -1.4699095e-08 -215.12523 0 1901100 -215.12523 -215.12523 -3.0562279e-10 -9.7783152e-10 -4.9502192e-10 5.5598508e-10 -215.12523 0 1901200 -215.12523 -215.12523 7.9018563e-10 1.8055413e-09 -1.0213723e-09 1.5863879e-09 -215.12523 0 1901257 -215.12523 -215.12523 -1.8477018e-10 -1.900705e-10 -1.6967809e-10 -1.9456194e-10 -215.12523 0 Loop time of 44.3311 on 1 procs for 1033 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 = -215.123009182 -215.125227076 -215.125227076 Force two-norm initial, final = 0.554657 1.35171e-12 Force max component initial, final = 0.504198 6.05327e-13 Final line search alpha, max atom move = 1 6.05327e-13 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.81 | 40.81 | 40.81 | 0.0 | 92.06 Neigh | 0.96467 | 0.96467 | 0.96467 | 0.0 | 2.18 Comm | 0.90629 | 0.90629 | 0.90629 | 0.0 | 2.04 Output | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.00 Modify | 0.023376 | 0.023376 | 0.023376 | 0.0 | 0.05 Other | | 1.626 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1901257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901257 -215.04413 -215.04413 35.254916 -30.351985 -55.727195 191.84393 -215.04413 0 1901300 -215.0469 -215.0469 0.66990999 4.8714502 1.7061527 -4.567873 -215.0469 0 1901400 -215.04707 -215.04707 -4.5523924 -8.7498065 -3.6939785 -1.2133921 -215.04707 0 1901500 -215.0471 -215.0471 0.14736907 0.47069844 -1.3922847 1.3636934 -215.0471 0 1901600 -215.0471 -215.0471 0.51754699 1.1843195 0.32532061 0.043000874 -215.0471 0 1901700 -215.0471 -215.0471 0.11256327 0.24081365 -0.13551409 0.23239026 -215.0471 0 1901800 -215.0471 -215.0471 0.18477926 0.33814313 0.042204602 0.17399004 -215.0471 0 1901900 -215.0471 -215.0471 0.065577405 0.15799202 0.078576986 -0.039836785 -215.0471 0 1902000 -215.0471 -215.0471 0.0557556 0.093872179 0.03991483 0.03347979 -215.0471 0 1902100 -215.0471 -215.0471 -0.00091806008 -0.0011052433 -0.0011761702 -0.00047276679 -215.0471 0 1902200 -215.0471 -215.0471 7.4009017e-05 1.9336301e-05 0.00041553201 -0.00021284127 -215.0471 0 1902298 -215.0471 -215.0471 9.3337438e-10 8.4532763e-07 3.3702479e-07 -1.1795523e-06 -215.0471 0 Loop time of 48.3042 on 1 procs for 1041 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 = -215.044132598 -215.047104589 -215.047104589 Force two-norm initial, final = 0.641872 8.00802e-09 Force max component initial, final = 0.597136 3.67046e-09 Final line search alpha, max atom move = 1 3.67046e-09 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.133 | 42.133 | 42.133 | 0.0 | 87.22 Neigh | 3.3612 | 3.3612 | 3.3612 | 0.0 | 6.96 Comm | 0.88635 | 0.88635 | 0.88635 | 0.0 | 1.83 Output | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.00 Modify | 0.003643 | 0.003643 | 0.003643 | 0.0 | 0.01 Other | | 1.919 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 274 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1902298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902298 -214.9591 -214.9591 38.413615 -49.516946 -46.376667 211.13446 -214.9591 0 1902300 -214.95938 -214.95938 23.024182 32.92148 33.259194 2.8918712 -214.95938 0 1902400 -214.96245 -214.96245 2.7327809 1.7744239 5.3207073 1.1032115 -214.96245 0 1902500 -214.96256 -214.96256 -1.0022633 -0.41166318 1.6928088 -4.2879354 -214.96256 0 1902600 -214.96257 -214.96257 0.11521456 0.22182822 0.087765013 0.03605043 -214.96257 0 1902700 -214.96257 -214.96257 0.040905196 0.0091608687 0.039912874 0.073641844 -214.96257 0 1902800 -214.96257 -214.96257 0.026030342 0.042657941 0.0086366497 0.026796435 -214.96257 0 1902900 -214.96257 -214.96257 -0.00071863444 -0.0077431583 -0.0039444548 0.0095317098 -214.96257 0 1903000 -214.96257 -214.96257 8.4544006e-05 8.1541199e-05 0.00016072509 1.1365732e-05 -214.96257 0 1903100 -214.96257 -214.96257 -7.2994101e-09 3.8037709e-08 -5.8186197e-08 -1.7497426e-09 -214.96257 0 1903200 -214.96257 -214.96257 -1.0500924e-08 -1.6844213e-08 -9.0188727e-09 -5.6396854e-09 -214.96257 0 1903291 -214.96257 -214.96257 6.8288335e-11 1.5352414e-09 8.6353685e-11 -1.4167301e-09 -214.96257 0 Loop time of 45.2905 on 1 procs for 993 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 = -214.959100709 -214.962574541 -214.962574541 Force two-norm initial, final = 0.704447 6.88201e-12 Force max component initial, final = 0.657331 4.78203e-12 Final line search alpha, max atom move = 1 4.78203e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.245 | 40.245 | 40.245 | 0.0 | 88.86 Neigh | 2.2563 | 2.2563 | 2.2563 | 0.0 | 4.98 Comm | 0.69211 | 0.69211 | 0.69211 | 0.0 | 1.53 Output | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.00 Modify | 0.0028808 | 0.0028808 | 0.0028808 | 0.0 | 0.01 Other | | 2.093 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 Neighbor list builds = 189 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1903291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903291 -214.87223 -214.87223 39.693931 -63.468226 -38.170429 220.72045 -214.87223 0 1903300 -214.87503 -214.87503 -4.8292611 -12.315985 -13.84813 11.676331 -214.87503 0 1903400 -214.87584 -214.87584 -1.6343519 0.28320001 -4.7372145 -0.4490411 -214.87584 0 1903500 -214.87589 -214.87589 -0.30523097 -0.60023158 -0.73843226 0.42297094 -214.87589 0 1903600 -214.87589 -214.87589 0.012377487 -0.033868852 -0.1945245 0.26552582 -214.87589 0 1903700 -214.87589 -214.87589 -0.0086038914 -0.00048048674 0.010401307 -0.035732495 -214.87589 0 1903800 -214.87589 -214.87589 0.006625722 0.011547894 0.0051446428 0.0031846297 -214.87589 0 1903900 -214.87589 -214.87589 -0.00094303579 -0.0011272417 0.00039833657 -0.0021002022 -214.87589 0 1903932 -214.87589 -214.87589 -0.0022848013 -0.0013799416 -0.0021412359 -0.0033332265 -214.87589 0 Loop time of 29.2939 on 1 procs for 641 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 = -214.872234762 -214.875889371 -214.875889371 Force two-norm initial, final = 0.739262 1.31304e-05 Force max component initial, final = 0.687355 1.03774e-05 Final line search alpha, max atom move = 1 1.03774e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.073 | 26.073 | 26.073 | 0.0 | 89.00 Neigh | 1.5711 | 1.5711 | 1.5711 | 0.0 | 5.36 Comm | 0.44411 | 0.44411 | 0.44411 | 0.0 | 1.52 Output | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.00 Modify | 0.0018663 | 0.0018663 | 0.0018663 | 0.0 | 0.01 Other | | 1.204 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75022 ave 75022 max 75022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75022 Ave neighs/atom = 646.741 Neighbor list builds = 132 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1903932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903932 -214.78739 -214.78739 39.122416 -71.221332 -30.52766 219.11624 -214.78739 0 1904000 -214.79081 -214.79081 0.12480858 -2.2599331 -0.43168866 3.0660475 -214.79081 0 1904100 -214.79089 -214.79089 0.35025015 0.049355554 0.46191608 0.53947881 -214.79089 0 1904200 -214.7909 -214.7909 0.055176525 0.15939667 0.009449677 -0.0033167687 -214.7909 0 1904300 -214.7909 -214.7909 0.011271659 -0.024554678 0.047516973 0.010852681 -214.7909 0 1904400 -214.7909 -214.7909 -0.0014183601 -0.0013051114 -0.0022202812 -0.0007296879 -214.7909 0 1904500 -214.7909 -214.7909 -0.0023046271 -0.003944649 -0.0014251756 -0.0015440568 -214.7909 0 1904600 -214.7909 -214.7909 -0.00021721658 -0.00068928275 -6.8695101e-05 0.00010632811 -214.7909 0 1904700 -214.7909 -214.7909 1.7646844e-07 1.8732347e-07 1.820695e-07 1.6001234e-07 -214.7909 0 1904800 -214.7909 -214.7909 3.2120057e-08 2.2744864e-08 1.8531262e-08 5.5084045e-08 -214.7909 0 1904845 -214.7909 -214.7909 2.2437844e-08 3.6923047e-08 2.8146012e-08 2.2444744e-09 -214.7909 0 Loop time of 40.3962 on 1 procs for 913 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 = -214.787394532 -214.790902448 -214.790902448 Force two-norm initial, final = 0.737828 1.48859e-10 Force max component initial, final = 0.682551 1.1508e-10 Final line search alpha, max atom move = 1 1.1508e-10 Iterations, force evaluations = 913 1825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.783 | 36.783 | 36.783 | 0.0 | 91.05 Neigh | 1.2605 | 1.2605 | 1.2605 | 0.0 | 3.12 Comm | 0.74581 | 0.74581 | 0.74581 | 0.0 | 1.85 Output | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.00 Modify | 0.0025389 | 0.0025389 | 0.0025389 | 0.0 | 0.01 Other | | 1.604 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74962 ave 74962 max 74962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74962 Ave neighs/atom = 646.224 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1904845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904845 -214.70777 -214.70777 36.701664 -74.569891 -24.132754 208.80764 -214.70777 0 1904900 -214.71077 -214.71077 2.2429097 11.130236 -1.8584346 -2.5430723 -214.71077 0 1905000 -214.71087 -214.71087 -0.30467301 -0.42694272 -0.18977669 -0.29729962 -214.71087 0 1905100 -214.71088 -214.71088 0.14832447 0.095296306 0.044733648 0.30494344 -214.71088 0 1905200 -214.71088 -214.71088 -0.064835993 -0.0048714014 0.091248858 -0.28088544 -214.71088 0 1905300 -214.71088 -214.71088 -0.013407366 -0.0097733758 -0.0028194139 -0.027629308 -214.71088 0 1905400 -214.71088 -214.71088 -0.0041106081 -0.0052211526 -0.0051095098 -0.0020011619 -214.71088 0 1905500 -214.71088 -214.71088 -0.00030722418 -0.00023804705 -0.00027815822 -0.00040546727 -214.71088 0 1905600 -214.71088 -214.71088 -1.6208444e-05 -1.6208582e-05 -1.7324867e-05 -1.5091882e-05 -214.71088 0 1905700 -214.71088 -214.71088 -9.5961986e-08 -8.9351115e-08 3.0446874e-07 -5.0300358e-07 -214.71088 0 1905800 -214.71088 -214.71088 2.1122953e-09 2.4341173e-09 1.6066808e-09 2.2960879e-09 -214.71088 0 Loop time of 40.7234 on 1 procs for 955 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 = -214.707767614 -214.710875739 -214.710875739 Force two-norm initial, final = 0.70783 1.51447e-11 Force max component initial, final = 0.650625 7.58857e-12 Final line search alpha, max atom move = 1 7.58857e-12 Iterations, force evaluations = 955 1909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.088 | 37.088 | 37.088 | 0.0 | 91.07 Neigh | 1.3283 | 1.3283 | 1.3283 | 0.0 | 3.26 Comm | 0.65003 | 0.65003 | 0.65003 | 0.0 | 1.60 Output | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.00 Modify | 0.039363 | 0.039363 | 0.039363 | 0.0 | 0.10 Other | | 1.618 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1905800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905800 -214.63589 -214.63589 33.49486 -71.928075 -18.647189 191.05984 -214.63589 0 1905900 -214.6384 -214.6384 5.7066933 9.4543478 0.4187181 7.2470141 -214.6384 0 1906000 -214.63843 -214.63843 -0.018343463 -0.069614378 -0.063715881 0.078299869 -214.63843 0 1906100 -214.63843 -214.63843 -0.1325487 -0.24858724 0.1669465 -0.31600536 -214.63843 0 1906200 -214.63843 -214.63843 -0.0046138531 -0.033655142 -0.0010522407 0.020865823 -214.63843 0 1906300 -214.63843 -214.63843 0.0050376738 0.02122598 -0.00046122791 -0.005651731 -214.63843 0 1906400 -214.63843 -214.63843 0.0026471486 0.0060547404 0.0026020567 -0.00071535134 -214.63843 0 1906500 -214.63843 -214.63843 0.00090953788 0.00051980494 0.00050295823 0.0017058505 -214.63843 0 1906502 -214.63843 -214.63843 0.00051236739 0.00044929906 0.00028373428 0.00080406883 -214.63843 0 Loop time of 29.3831 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.635885354 -214.638428719 -214.638428719 Force two-norm initial, final = 0.650466 4.39303e-06 Force max component initial, final = 0.595491 2.50566e-06 Final line search alpha, max atom move = 1 2.50566e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.555 | 26.555 | 26.555 | 0.0 | 90.38 Neigh | 1.0824 | 1.0824 | 1.0824 | 0.0 | 3.68 Comm | 0.47017 | 0.47017 | 0.47017 | 0.0 | 1.60 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.0018497 | 0.0018497 | 0.0018497 | 0.0 | 0.01 Other | | 1.273 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74766 ave 74766 max 74766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74766 Ave neighs/atom = 644.534 Neighbor list builds = 97 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 : 1906502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906502 -214.57363 -214.57363 29.161043 -65.600761 -13.996073 167.07996 -214.57363 0 1906600 -214.57552 -214.57552 -0.60109649 -0.60466005 -0.41918145 -0.77944797 -214.57552 0 1906700 -214.57554 -214.57554 0.50514183 0.21068328 0.96979837 0.33494384 -214.57554 0 1906800 -214.57554 -214.57554 -0.11117593 -0.19759999 -0.024086986 -0.11184081 -214.57554 0 1906900 -214.57554 -214.57554 -0.0018068667 -0.0066872342 -0.0088720709 0.010138705 -214.57554 0 1906914 -214.57554 -214.57554 -0.0020053815 0.00019626043 -0.0038886818 -0.0023237231 -214.57554 0 Loop time of 17.6429 on 1 procs for 412 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.573631471 -214.575543013 -214.575543013 Force two-norm initial, final = 0.571181 1.48964e-05 Force max component initial, final = 0.520886 1.21253e-05 Final line search alpha, max atom move = 1 1.21253e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.465 | 15.465 | 15.465 | 0.0 | 87.66 Neigh | 1.079 | 1.079 | 1.079 | 0.0 | 6.12 Comm | 0.43251 | 0.43251 | 0.43251 | 0.0 | 2.45 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.01 Other | | 0.6647 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1906914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906914 -214.52241 -214.52241 24.242134 -55.64038 -10.165178 138.53196 -214.52241 0 1907000 -214.52368 -214.52368 -1.5987979 -3.5914421 -0.22032258 -0.98462901 -214.52368 0 1907100 -214.52371 -214.52371 -0.31868778 -0.41462898 -1.4958974 0.95446307 -214.52371 0 1907200 -214.52371 -214.52371 -0.1281543 -0.33293687 0.35506413 -0.40659018 -214.52371 0 1907300 -214.52371 -214.52371 0.012508466 0.01012933 0.089903038 -0.062506968 -214.52371 0 1907400 -214.52371 -214.52371 -0.013301755 -0.0053308793 -0.044718712 0.010144325 -214.52371 0 1907416 -214.52371 -214.52371 -0.00015512256 1.7166113e-05 0.00014326211 -0.00062579591 -214.52371 0 Loop time of 21.225 on 1 procs for 502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.522413619 -214.52371181 -214.52371181 Force two-norm initial, final = 0.474672 8.38961e-06 Force max component initial, final = 0.431984 2.10673e-06 Final line search alpha, max atom move = 1 2.10673e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.135 | 19.135 | 19.135 | 0.0 | 90.15 Neigh | 0.96728 | 0.96728 | 0.96728 | 0.0 | 4.56 Comm | 0.26282 | 0.26282 | 0.26282 | 0.0 | 1.24 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0013952 | 0.0013952 | 0.0013952 | 0.0 | 0.01 Other | | 0.8581 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74626 ave 74626 max 74626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74626 Ave neighs/atom = 643.328 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1907416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907416 -214.48323 -214.48323 18.691964 -43.36819 -7.0800953 106.52418 -214.48323 0 1907500 -214.48399 -214.48399 0.77009945 2.7282713 -1.2991249 0.88115193 -214.48399 0 1907600 -214.48399 -214.48399 0.46487355 0.44201376 0.57581778 0.37678913 -214.48399 0 1907700 -214.48399 -214.48399 0.032817948 0.24031696 -0.16792193 0.026058817 -214.48399 0 1907800 -214.48399 -214.48399 8.4739413e-06 -0.0072037767 -0.0010155364 0.0082447349 -214.48399 0 1907900 -214.48399 -214.48399 -0.0004713901 0.00035790657 0.00364648 -0.0054185569 -214.48399 0 1908000 -214.48399 -214.48399 -9.3422814e-07 -1.7327673e-06 -3.991531e-05 3.8845393e-05 -214.48399 0 1908100 -214.48399 -214.48399 2.0191423e-06 -2.0399225e-06 2.8003654e-06 5.296984e-06 -214.48399 0 1908200 -214.48399 -214.48399 -1.6180009e-07 9.3209066e-08 -2.7044901e-07 -3.0816033e-07 -214.48399 0 1908227 -214.48399 -214.48399 -1.7636703e-08 1.8950332e-08 -4.708963e-08 -2.477081e-08 -214.48399 0 Loop time of 33.1489 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.48323062 -214.483994804 -214.483994804 Force two-norm initial, final = 0.365537 1.91047e-10 Force max component initial, final = 0.332239 1.46884e-10 Final line search alpha, max atom move = 1 1.46884e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.51 | 30.51 | 30.51 | 0.0 | 92.04 Neigh | 0.59768 | 0.59768 | 0.59768 | 0.0 | 1.80 Comm | 0.60958 | 0.60958 | 0.60958 | 0.0 | 1.84 Output | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.00 Modify | 0.0021462 | 0.0021462 | 0.0021462 | 0.0 | 0.01 Other | | 1.429 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74590 ave 74590 max 74590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74590 Ave neighs/atom = 643.017 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 : 1908227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908227 -214.45674 -214.45674 12.472214 -30.156116 -4.4616131 72.034369 -214.45674 0 1908300 -214.45708 -214.45708 0.016823113 -1.1279057 -0.22983205 1.4082071 -214.45708 0 1908400 -214.45709 -214.45709 -0.095173534 0.10965283 -0.18491068 -0.21026274 -214.45709 0 1908500 -214.45709 -214.45709 -0.085828012 -0.022735691 -0.13928699 -0.095461351 -214.45709 0 1908600 -214.45709 -214.45709 0.005240763 0.0070759977 0.013707075 -0.005060784 -214.45709 0 1908700 -214.45709 -214.45709 0.00011762299 0.00052124992 -0.00045174505 0.00028336411 -214.45709 0 1908800 -214.45709 -214.45709 3.0475773e-06 3.9245564e-06 3.0762265e-06 2.1419491e-06 -214.45709 0 1908803 -214.45709 -214.45709 2.6407964e-07 1.0547934e-06 1.2491475e-07 -3.8746922e-07 -214.45709 0 Loop time of 23.6625 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.456741189 -214.457094392 -214.457094392 Force two-norm initial, final = 0.248147 5.46107e-09 Force max component initial, final = 0.224703 3.29093e-09 Final line search alpha, max atom move = 1 3.29093e-09 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.602 | 21.602 | 21.602 | 0.0 | 91.29 Neigh | 0.56508 | 0.56508 | 0.56508 | 0.0 | 2.39 Comm | 0.32615 | 0.32615 | 0.32615 | 0.0 | 1.38 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.0015702 | 0.0015702 | 0.0015702 | 0.0 | 0.01 Other | | 1.167 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74598 ave 74598 max 74598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74598 Ave neighs/atom = 643.086 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1908803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908803 -214.44337 -214.44337 6.3678854 -15.117608 -2.2881544 36.509419 -214.44337 0 1908900 -214.44346 -214.44346 -0.068875649 0.10277058 -0.32365839 0.014260871 -214.44346 0 1909000 -214.44346 -214.44346 -0.38829816 -0.28693359 -0.57058747 -0.30737341 -214.44346 0 1909100 -214.44346 -214.44346 0.014571243 -0.13663066 0.1729582 0.0073861916 -214.44346 0 1909200 -214.44346 -214.44346 -0.0020680174 0.0044123633 -0.021259326 0.010642911 -214.44346 0 1909300 -214.44346 -214.44346 4.9795356e-05 -0.0080050493 -0.00074405434 0.0088984897 -214.44346 0 1909400 -214.44346 -214.44346 -1.8967959e-05 0.00010198626 -0.00038253545 0.00022364531 -214.44346 0 1909500 -214.44346 -214.44346 -2.2110157e-05 -2.0970655e-05 -6.3025371e-06 -3.9057279e-05 -214.44346 0 1909600 -214.44346 -214.44346 4.0698104e-09 2.13306e-09 6.6116084e-09 3.4647628e-09 -214.44346 0 1909700 -214.44346 -214.44346 6.2528822e-09 4.4600505e-09 3.3877754e-09 1.0910821e-08 -214.44346 0 1909750 -214.44346 -214.44346 3.1738309e-09 -6.5485116e-10 1.1806221e-09 8.9957218e-09 -214.44346 0 Loop time of 38.2226 on 1 procs for 947 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.443368173 -214.443464109 -214.443464109 Force two-norm initial, final = 0.125691 3.52057e-11 Force max component initial, final = 0.113899 2.80633e-11 Final line search alpha, max atom move = 1 2.80633e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.577 | 35.577 | 35.577 | 0.0 | 93.08 Neigh | 0.21088 | 0.21088 | 0.21088 | 0.0 | 0.55 Comm | 0.68994 | 0.68994 | 0.68994 | 0.0 | 1.81 Output | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.00 Modify | 0.0025914 | 0.0025914 | 0.0025914 | 0.0 | 0.01 Other | | 1.742 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74602 ave 74602 max 74602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74602 Ave neighs/atom = 643.121 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 : 1909750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909750 -214.4433 -214.4433 0.077241813 -0.2364709 0.020617499 0.44757884 -214.4433 0 1909800 -214.4433 -214.4433 -0.21847981 -0.29746235 -0.29060915 -0.067367924 -214.4433 0 1909900 -214.4433 -214.4433 0.0032715091 -0.022364921 -0.041493753 0.073673201 -214.4433 0 1910000 -214.4433 -214.4433 -0.001571165 0.016663305 -0.006570366 -0.014806434 -214.4433 0 1910100 -214.4433 -214.4433 -0.00074365086 0.0028443456 0.00099524748 -0.0060705456 -214.4433 0 1910200 -214.4433 -214.4433 9.1993688e-05 9.2362109e-05 8.8787591e-05 9.4831364e-05 -214.4433 0 1910300 -214.4433 -214.4433 2.4274759e-07 2.4541116e-07 2.5932318e-07 2.2350844e-07 -214.4433 0 1910369 -214.4433 -214.4433 -6.3934899e-09 -6.779345e-09 -6.6339588e-09 -5.7671657e-09 -214.4433 0 Loop time of 24.8054 on 1 procs for 619 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.44329533 -214.443302183 -214.443302183 Force two-norm initial, final = 0.00646649 5.44931e-11 Force max component initial, final = 0.00231305 2.11508e-11 Final line search alpha, max atom move = 1 2.11508e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.508 | 23.508 | 23.508 | 0.0 | 94.77 Neigh | 0.024465 | 0.024465 | 0.024465 | 0.0 | 0.10 Comm | 0.45142 | 0.45142 | 0.45142 | 0.0 | 1.82 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.0016394 | 0.0016394 | 0.0016394 | 0.0 | 0.01 Other | | 0.8195 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74602 ave 74602 max 74602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74602 Ave neighs/atom = 643.121 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 : 1910369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910369 -214.45652 -214.45652 -6.5278823 14.250318 2.0233048 -35.85727 -214.45652 0 1910400 -214.45661 -214.45661 2.5144578 6.4318166 3.445936 -2.3343792 -214.45661 0 1910500 -214.45661 -214.45661 -0.056303816 0.37327024 -0.18902102 -0.35316068 -214.45661 0 1910600 -214.45661 -214.45661 -0.1146338 -0.32683355 -0.44918942 0.43212157 -214.45661 0 1910700 -214.45661 -214.45661 0.19228214 0.023110222 0.19223262 0.36150359 -214.45661 0 1910800 -214.45661 -214.45661 0.001063434 -0.00063017742 0.00016026438 0.0036602151 -214.45661 0 1910900 -214.45661 -214.45661 -6.439988e-05 -0.00035744671 -0.00069535761 0.00085960468 -214.45661 0 1911000 -214.45661 -214.45661 2.2855072e-05 1.5583324e-05 3.3902526e-05 1.9079365e-05 -214.45661 0 1911100 -214.45661 -214.45661 1.205866e-07 -4.0849984e-08 2.6038224e-07 1.4222753e-07 -214.45661 0 1911196 -214.45661 -214.45661 -1.753605e-09 -9.2206239e-10 -2.9574332e-09 -1.3813193e-09 -214.45661 0 Loop time of 33.4234 on 1 procs for 827 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.456523135 -214.456614621 -214.456614621 Force two-norm initial, final = 0.122654 2.69653e-11 Force max component initial, final = 0.11187 9.22649e-12 Final line search alpha, max atom move = 1 9.22649e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.172 | 31.172 | 31.172 | 0.0 | 93.26 Neigh | 0.26762 | 0.26762 | 0.26762 | 0.0 | 0.80 Comm | 0.53036 | 0.53036 | 0.53036 | 0.0 | 1.59 Output | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.00 Modify | 0.0022759 | 0.0022759 | 0.0022759 | 0.0 | 0.01 Other | | 1.451 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74610 ave 74610 max 74610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74610 Ave neighs/atom = 643.19 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 : 1911196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911196 -214.48287 -214.48287 -12.118801 29.034836 4.3774179 -69.768657 -214.48287 0 1911200 -214.48306 -214.48306 38.917619 63.052228 33.548246 20.152384 -214.48306 0 1911300 -214.48321 -214.48321 0.086339333 0.57785777 0.36107339 -0.67991316 -214.48321 0 1911400 -214.48321 -214.48321 0.39764728 -0.065212004 0.22265281 1.035501 -214.48321 0 1911500 -214.48321 -214.48321 -0.10468684 0.31604224 0.040332922 -0.67043567 -214.48321 0 1911600 -214.48321 -214.48321 0.017092894 -0.028111532 0.14881801 -0.069427794 -214.48321 0 1911700 -214.48321 -214.48321 0.0020113715 0.00089852227 -8.7687977e-05 0.0052232801 -214.48321 0 1911800 -214.48321 -214.48321 0.0004355457 0.00064403466 0.00031502347 0.00034757897 -214.48321 0 1911900 -214.48321 -214.48321 3.0151432e-06 1.796492e-05 4.8642463e-06 -1.3783737e-05 -214.48321 0 1911907 -214.48321 -214.48321 1.6373459e-08 -1.6648796e-07 7.3933257e-08 1.4167508e-07 -214.48321 0 Loop time of 29.0555 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 = -214.482871756 -214.483210525 -214.483210525 Force two-norm initial, final = 0.240136 2.85763e-08 Force max component initial, final = 0.217658 6.045e-09 Final line search alpha, max atom move = 0.5 3.0225e-09 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.863 | 26.863 | 26.863 | 0.0 | 92.46 Neigh | 0.52731 | 0.52731 | 0.52731 | 0.0 | 1.81 Comm | 0.45455 | 0.45455 | 0.45455 | 0.0 | 1.56 Output | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.00 Modify | 0.0017626 | 0.0017626 | 0.0017626 | 0.0 | 0.01 Other | | 1.208 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74630 ave 74630 max 74630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74630 Ave neighs/atom = 643.362 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 : 1911907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911907 -214.52191 -214.52191 -18.093277 41.354971 6.9281815 -102.56298 -214.52191 0 1912000 -214.52264 -214.52264 -0.087419965 -1.1466798 0.37603752 0.5083824 -214.52264 0 1912100 -214.52265 -214.52265 -0.090881351 -0.096854375 -0.21783084 0.042041163 -214.52265 0 1912200 -214.52265 -214.52265 -0.085207576 -0.082578884 -0.10805073 -0.064993111 -214.52265 0 1912300 -214.52265 -214.52265 -0.016052628 0.026386283 -0.095444543 0.020900374 -214.52265 0 1912400 -214.52265 -214.52265 -0.0023364027 -0.006417035 -0.0085005381 0.007908365 -214.52265 0 1912500 -214.52265 -214.52265 -0.00059926731 -0.00055736552 -0.00062977046 -0.00061066594 -214.52265 0 1912600 -214.52265 -214.52265 -4.8642344e-06 -8.4004078e-06 2.4487601e-05 -3.0679897e-05 -214.52265 0 1912700 -214.52265 -214.52265 1.4617951e-07 -5.2965863e-08 1.2576655e-07 3.6573784e-07 -214.52265 0 1912800 -214.52265 -214.52265 1.2175977e-09 -3.7647734e-08 9.1780572e-09 3.212247e-08 -214.52265 0 1912900 -214.52265 -214.52265 1.4612627e-10 2.1778305e-09 -4.4506688e-09 2.7112171e-09 -214.52265 0 1912996 -214.52265 -214.52265 -3.2933452e-10 -2.9341623e-10 -2.3347332e-10 -4.6111401e-10 -214.52265 0 Loop time of 44.1176 on 1 procs for 1089 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.521912089 -214.522646193 -214.522646193 Force two-norm initial, final = 0.351481 2.54409e-12 Force max component initial, final = 0.319934 1.43851e-12 Final line search alpha, max atom move = 1 1.43851e-12 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.125 | 41.125 | 41.125 | 0.0 | 93.22 Neigh | 0.52229 | 0.52229 | 0.52229 | 0.0 | 1.18 Comm | 0.75755 | 0.75755 | 0.75755 | 0.0 | 1.72 Output | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.00 Modify | 0.0029809 | 0.0029809 | 0.0029809 | 0.0 | 0.01 Other | | 1.709 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74682 ave 74682 max 74682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74682 Ave neighs/atom = 643.81 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 : 1912996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912996 -214.57297 -214.57297 -23.346022 52.530879 9.9242702 -132.49321 -214.57297 0 1913000 -214.57367 -214.57367 74.982894 117.17211 73.164615 34.611957 -214.57367 0 1913100 -214.57421 -214.57421 -0.89280871 -2.2437938 0.2566929 -0.69132522 -214.57421 0 1913200 -214.57422 -214.57422 -0.75522847 -0.91496521 -1.3998756 0.049155445 -214.57422 0 1913300 -214.57422 -214.57422 -0.046627659 -0.24794453 -0.027571364 0.13563291 -214.57422 0 1913400 -214.57422 -214.57422 0.023259294 0.035710051 0.041087307 -0.007019477 -214.57422 0 1913500 -214.57422 -214.57422 0.045554982 0.080386547 -0.0074789967 0.063757395 -214.57422 0 1913600 -214.57422 -214.57422 0.047052177 0.043255396 0.034783922 0.063117212 -214.57422 0 1913700 -214.57422 -214.57422 0.00074587729 -0.025136709 0.031244837 -0.003870496 -214.57422 0 1913800 -214.57422 -214.57422 0.00035476075 0.00043770954 0.00037404437 0.00025252834 -214.57422 0 1913817 -214.57422 -214.57422 5.3153394e-06 8.0478023e-06 1.0727134e-05 -2.8289183e-06 -214.57422 0 Loop time of 33.8094 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -214.57297025 -214.5742161 -214.5742161 Force two-norm initial, final = 0.453202 1.3727e-07 Force max component initial, final = 0.413236 3.34523e-08 Final line search alpha, max atom move = 0.5 1.67262e-08 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.016 | 31.016 | 31.016 | 0.0 | 91.74 Neigh | 0.73 | 0.73 | 0.73 | 0.0 | 2.16 Comm | 0.77114 | 0.77114 | 0.77114 | 0.0 | 2.28 Output | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.00 Modify | 0.0021391 | 0.0021391 | 0.0021391 | 0.0 | 0.01 Other | | 1.289 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1913817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913817 -214.63506 -214.63506 -27.836434 61.603101 13.279547 -158.39195 -214.63506 0 1913900 -214.63683 -214.63683 0.67544452 3.26806 -4.8474446 3.6057181 -214.63683 0 1914000 -214.63686 -214.63686 -0.25120904 -0.95342958 0.050648131 0.14915432 -214.63686 0 1914100 -214.63688 -214.63688 0.22407581 1.2787194 0.34785384 -0.95434584 -214.63688 0 1914200 -214.63688 -214.63688 0.030942949 -0.028696745 0.047196305 0.074329287 -214.63688 0 1914300 -214.63688 -214.63688 0.014733989 0.20929535 -0.053342088 -0.1117513 -214.63688 0 1914400 -214.63688 -214.63688 -0.033967915 0.076333062 -0.1001723 -0.078064509 -214.63688 0 1914500 -214.63688 -214.63688 0.0057058152 0.044795079 -0.02564461 -0.0020330238 -214.63688 0 1914600 -214.63688 -214.63688 0.0042819511 0.015023175 -0.0045130971 0.0023357749 -214.63688 0 1914700 -214.63688 -214.63688 0.0013330303 -0.0010530679 0.0020688717 0.0029832871 -214.63688 0 1914800 -214.63688 -214.63688 -0.00019530859 -6.6116698e-05 -4.1535414e-05 -0.00047827365 -214.63688 0 1914900 -214.63688 -214.63688 -9.5065398e-05 -0.000367804 0.00042771963 -0.00034511183 -214.63688 0 1915000 -214.63688 -214.63688 0.00026728333 0.0001738533 0.000362098 0.0002658987 -214.63688 0 1915100 -214.63688 -214.63688 -1.5135815e-06 -9.6702115e-06 6.9528975e-06 -1.8234306e-06 -214.63688 0 1915200 -214.63688 -214.63688 1.5174589e-07 -5.2951413e-07 1.5845068e-06 -5.9975503e-07 -214.63688 0 1915300 -214.63688 -214.63688 1.3602348e-06 1.3442422e-06 1.5022964e-06 1.2341659e-06 -214.63688 0 1915400 -214.63688 -214.63688 -1.3345654e-08 -4.3679369e-08 5.0205562e-08 -4.6563156e-08 -214.63688 0 1915478 -214.63688 -214.63688 -8.3967862e-10 -1.4709544e-09 -2.229312e-10 -8.2515028e-10 -214.63688 0 Loop time of 68.2043 on 1 procs for 1661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.635057569 -214.636880462 -214.636880462 Force two-norm initial, final = 0.540796 5.45168e-12 Force max component initial, final = 0.493915 4.58491e-12 Final line search alpha, max atom move = 1 4.58491e-12 Iterations, force evaluations = 1661 3322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.578 | 62.578 | 62.578 | 0.0 | 91.75 Neigh | 1.4875 | 1.4875 | 1.4875 | 0.0 | 2.18 Comm | 0.97749 | 0.97749 | 0.97749 | 0.0 | 1.43 Output | 0.017411 | 0.017411 | 0.017411 | 0.0 | 0.03 Modify | 0.0044982 | 0.0044982 | 0.0044982 | 0.0 | 0.01 Other | | 3.14 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1915478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915478 -214.70675 -214.70675 -31.797392 67.735357 17.362156 -180.48969 -214.70675 0 1915500 -214.70888 -214.70888 -1.9478595 -5.1777577 -7.9246452 7.2588244 -214.70888 0 1915600 -214.70912 -214.70912 -11.855587 -12.539433 -16.278132 -6.7491955 -214.70912 0 1915700 -214.70916 -214.70916 -1.1199609 -4.4945589 3.4934448 -2.3587687 -214.70916 0 1915800 -214.70916 -214.70916 -0.32407468 -0.019248534 -0.39937658 -0.55359892 -214.70916 0 1915900 -214.70916 -214.70916 -0.017912088 -0.22408949 0.11727432 0.053078912 -214.70916 0 1916000 -214.70916 -214.70916 0.089518034 0.16430656 -0.010361729 0.11460928 -214.70916 0 1916100 -214.70916 -214.70916 0.021487998 0.015950302 0.026477882 0.022035811 -214.70916 0 1916200 -214.70916 -214.70916 -0.0027950609 0.01701866 0.034171159 -0.059575002 -214.70916 0 1916300 -214.70916 -214.70916 -5.4452647e-06 -0.0011755543 0.002086124 -0.00092690549 -214.70916 0 1916400 -214.70916 -214.70916 -1.6209875e-05 -0.00024936176 -0.00027384107 0.0004745732 -214.70916 0 1916500 -214.70916 -214.70916 -1.1341512e-05 0.00010859253 -8.1740037e-05 -6.0877027e-05 -214.70916 0 1916527 -214.70916 -214.70916 -2.5461921e-06 -1.7963367e-06 -3.4190152e-06 -2.4232244e-06 -214.70916 0 Loop time of 44.1133 on 1 procs for 1049 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.706747901 -214.709164345 -214.709164345 Force two-norm initial, final = 0.61407 1.95371e-08 Force max component initial, final = 0.562693 1.0657e-08 Final line search alpha, max atom move = 1 1.0657e-08 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.858 | 39.858 | 39.858 | 0.0 | 90.35 Neigh | 1.795 | 1.795 | 1.795 | 0.0 | 4.07 Comm | 0.78926 | 0.78926 | 0.78926 | 0.0 | 1.79 Output | 0.017239 | 0.017239 | 0.017239 | 0.0 | 0.04 Modify | 0.002939 | 0.002939 | 0.002939 | 0.0 | 0.01 Other | | 1.651 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 Neighbor list builds = 158 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1916527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916527 -214.78614 -214.78614 -34.349175 69.912878 22.792724 -195.75313 -214.78614 0 1916600 -214.78885 -214.78885 -0.41459287 -6.9800578 7.5668669 -1.8305877 -214.78885 0 1916700 -214.78906 -214.78906 0.45488557 0.70684099 3.0394268 -2.3816111 -214.78906 0 1916800 -214.78908 -214.78908 0.31699978 -0.43774548 0.082004463 1.3067404 -214.78908 0 1916900 -214.78908 -214.78908 0.022737468 0.07708564 -0.043054565 0.03418133 -214.78908 0 1917000 -214.78908 -214.78908 0.048015002 -0.12422657 0.27671695 -0.0084453741 -214.78908 0 1917100 -214.78908 -214.78908 0.0039978819 0.011869314 -0.009066296 0.009190628 -214.78908 0 1917200 -214.78908 -214.78908 0.0036015936 0.011057964 0.034825385 -0.035078569 -214.78908 0 1917300 -214.78908 -214.78908 1.1690274e-06 -3.4338205e-06 3.5195209e-05 -2.8254306e-05 -214.78908 0 1917400 -214.78908 -214.78908 -3.2433198e-07 -6.6882385e-08 -2.7308651e-06 1.8247516e-06 -214.78908 0 1917500 -214.78908 -214.78908 2.1997445e-09 1.187452e-08 -2.3713733e-09 -2.903913e-09 -214.78908 0 1917600 -214.78908 -214.78908 -6.2513361e-10 -3.7479944e-09 -4.0679193e-09 5.9405128e-09 -214.78908 0 1917656 -214.78908 -214.78908 2.3392225e-10 -2.7080841e-10 6.3091301e-10 3.4166215e-10 -214.78908 0 Loop time of 49.1644 on 1 procs for 1129 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 = -214.786140606 -214.789077565 -214.789077565 Force two-norm initial, final = 0.663567 3.86412e-12 Force max component initial, final = 0.61012 1.96598e-12 Final line search alpha, max atom move = 1 1.96598e-12 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.44 | 43.44 | 43.44 | 0.0 | 88.36 Neigh | 2.6594 | 2.6594 | 2.6594 | 0.0 | 5.41 Comm | 1.0532 | 1.0532 | 1.0532 | 0.0 | 2.14 Output | 0.041586 | 0.041586 | 0.041586 | 0.0 | 0.08 Modify | 0.0030804 | 0.0030804 | 0.0030804 | 0.0 | 0.01 Other | | 1.967 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75018 ave 75018 max 75018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75018 Ave neighs/atom = 646.707 Neighbor list builds = 234 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1917656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917656 -214.8707 -214.8707 -36.668164 66.769233 28.304298 -205.07802 -214.8707 0 1917700 -214.8737 -214.8737 -1.655787 1.8519804 -3.4689777 -3.3503638 -214.8737 0 1917800 -214.87399 -214.87399 1.1173343 3.8384218 0.016467941 -0.50288682 -214.87399 0 1917900 -214.87401 -214.87401 -0.4219366 -0.74343034 -0.13096178 -0.39141767 -214.87401 0 1918000 -214.87401 -214.87401 0.25886851 0.21774747 0.26262609 0.29623198 -214.87401 0 1918100 -214.87402 -214.87402 0.047708598 0.056625774 0.04548113 0.041018889 -214.87402 0 1918200 -214.87402 -214.87402 0.00015185572 -0.00047077012 0.00096441364 -3.8076342e-05 -214.87402 0 1918300 -214.87402 -214.87402 1.8833781e-05 -0.00021440147 0.00020324086 6.7661944e-05 -214.87402 0 1918400 -214.87402 -214.87402 2.9783098e-07 6.6401928e-07 7.0783968e-07 -4.7836602e-07 -214.87402 0 1918500 -214.87402 -214.87402 1.6789855e-08 7.9268956e-08 1.7764248e-08 -4.666364e-08 -214.87402 0 1918600 -214.87402 -214.87402 9.4239054e-09 4.5510834e-08 -1.0758297e-08 -6.4808206e-09 -214.87402 0 1918700 -214.87402 -214.87402 1.610996e-09 -2.5176581e-09 6.4911225e-09 8.5952361e-10 -214.87402 0 1918800 -214.87402 -214.87402 -2.0919095e-10 2.8778961e-10 -2.5646243e-09 1.6492618e-09 -214.87402 0 1918900 -214.87402 -214.87402 -3.5775962e-11 -2.3645299e-11 2.2760861e-11 -1.0644345e-10 -214.87402 0 1918923 -214.87402 -214.87402 -1.058112e-10 7.8967562e-11 -3.7470002e-10 -2.170113e-11 -214.87402 0 Loop time of 52.1898 on 1 procs for 1267 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.870700849 -214.874015167 -214.874015167 Force two-norm initial, final = 0.690437 1.52588e-12 Force max component initial, final = 0.639008 1.16724e-12 Final line search alpha, max atom move = 1 1.16724e-12 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.938 | 47.938 | 47.938 | 0.0 | 91.85 Neigh | 1.2466 | 1.2466 | 1.2466 | 0.0 | 2.39 Comm | 0.80238 | 0.80238 | 0.80238 | 0.0 | 1.54 Output | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.00 Modify | 0.0034475 | 0.0034475 | 0.0034475 | 0.0 | 0.01 Other | | 2.199 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75042 ave 75042 max 75042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75042 Ave neighs/atom = 646.914 Neighbor list builds = 113 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1918923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918923 -214.95728 -214.95728 -37.194374 59.266845 35.185883 -206.03585 -214.95728 0 1919000 -214.96061 -214.96061 -0.31082815 -1.9048129 -0.71679033 1.6891187 -214.96061 0 1919100 -214.96073 -214.96073 0.292782 -0.96917122 2.351234 -0.50371679 -214.96073 0 1919200 -214.96073 -214.96073 -0.15388095 -0.90154548 0.7669216 -0.32701898 -214.96073 0 1919300 -214.96074 -214.96074 0.10038246 0.03752555 0.25006026 0.013561565 -214.96074 0 1919400 -214.96074 -214.96074 0.065690965 0.15935454 0.038441103 -0.00072274493 -214.96074 0 1919500 -214.96074 -214.96074 0.058890362 0.0025879613 0.16546131 0.0086218163 -214.96074 0 1919600 -214.96074 -214.96074 0.057072056 0.076888341 0.13749987 -0.043172047 -214.96074 0 1919700 -214.96074 -214.96074 0.008843731 0.010239997 0.0083632264 0.0079279698 -214.96074 0 1919800 -214.96074 -214.96074 -0.0012307763 -0.0010205078 -0.001593852 -0.001077969 -214.96074 0 1919900 -214.96074 -214.96074 2.5088238e-07 4.6381788e-06 -3.1360218e-06 -7.4950988e-07 -214.96074 0 1920000 -214.96074 -214.96074 8.2076606e-08 -1.1253795e-07 2.731725e-07 8.5595274e-08 -214.96074 0 1920100 -214.96074 -214.96074 -3.4300889e-09 -7.0251744e-09 -3.1292949e-08 2.8027856e-08 -214.96074 0 1920149 -214.96074 -214.96074 9.3827859e-09 7.9452292e-09 1.6578121e-08 3.6250079e-09 -214.96074 0 Loop time of 51.3587 on 1 procs for 1226 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.95728285 -214.960736535 -214.960736535 Force two-norm initial, final = 0.689804 5.90679e-11 Force max component initial, final = 0.641811 5.16269e-11 Final line search alpha, max atom move = 1 5.16269e-11 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.337 | 46.337 | 46.337 | 0.0 | 90.22 Neigh | 2.0502 | 2.0502 | 2.0502 | 0.0 | 3.99 Comm | 0.90466 | 0.90466 | 0.90466 | 0.0 | 1.76 Output | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.00 Modify | 0.0033329 | 0.0033329 | 0.0033329 | 0.0 | 0.01 Other | | 2.063 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 172 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1920149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920149 -215.04209 -215.04209 -35.94467 46.957313 43.1916 -197.98292 -215.04209 0 1920200 -215.04521 -215.04521 3.0843115 3.9007943 3.4866258 1.8655143 -215.04521 0 1920300 -215.04538 -215.04538 1.5739052 2.7435393 0.27321811 1.7049583 -215.04538 0 1920400 -215.04538 -215.04538 -0.045443456 -0.029717897 -0.029585933 -0.077026539 -215.04538 0 1920500 -215.04538 -215.04538 0.008539198 0.0097385857 0.018396293 -0.0025172844 -215.04538 0 1920600 -215.04538 -215.04538 -0.00061399037 0.0065551642 -0.006134065 -0.0022630702 -215.04538 0 1920700 -215.04538 -215.04538 -1.483464e-06 -1.409959e-06 -1.7525758e-06 -1.2878572e-06 -215.04538 0 1920800 -215.04538 -215.04538 7.7119357e-09 2.5209778e-08 -4.0438871e-08 3.8364901e-08 -215.04538 0 1920836 -215.04538 -215.04538 -1.6172331e-09 -3.994121e-09 -4.5272624e-09 3.669684e-09 -215.04538 0 Loop time of 28.9663 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 = -215.042086406 -215.045383101 -215.045383101 Force two-norm initial, final = 0.660619 3.72213e-11 Force max component initial, final = 0.616553 1.40942e-11 Final line search alpha, max atom move = 1 1.40942e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.254 | 26.254 | 26.254 | 0.0 | 90.63 Neigh | 1.1852 | 1.1852 | 1.1852 | 0.0 | 4.09 Comm | 0.43692 | 0.43692 | 0.43692 | 0.0 | 1.51 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.00 Modify | 0.022336 | 0.022336 | 0.022336 | 0.0 | 0.08 Other | | 1.068 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1920836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920836 -215.1209 -215.1209 -33.025328 29.551449 52.385304 -181.01274 -215.1209 0 1920900 -215.12354 -215.12354 -12.176207 -19.850804 -22.46241 5.7845933 -215.12354 0 1921000 -215.12372 -215.12372 0.89981886 3.6190035 -0.4823478 -0.43719915 -215.12372 0 1921100 -215.12373 -215.12373 -0.93484826 -0.87363489 -0.8985223 -1.0323876 -215.12373 0 1921200 -215.12373 -215.12373 0.048358085 0.070643263 0.0079264171 0.066504576 -215.12373 0 1921300 -215.12373 -215.12373 -8.2500792e-05 0.00010166236 -0.00021358722 -0.00013557752 -215.12373 0 1921400 -215.12373 -215.12373 8.1495957e-06 -3.3825875e-05 -2.3813772e-05 8.2088434e-05 -215.12373 0 1921500 -215.12373 -215.12373 1.7102827e-05 -1.6976215e-06 5.1785786e-05 1.2203174e-06 -215.12373 0 1921600 -215.12373 -215.12373 -3.7863314e-08 -3.0724649e-07 2.7997935e-07 -8.6322803e-08 -215.12373 0 1921663 -215.12373 -215.12373 1.2525262e-09 1.2478052e-07 -1.4512643e-07 2.4103494e-08 -215.12373 0 Loop time of 34.9501 on 1 procs for 827 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.12089555 -215.123731885 -215.123731885 Force two-norm initial, final = 0.605782 6.13665e-10 Force max component initial, final = 0.563558 4.51673e-10 Final line search alpha, max atom move = 1 4.51673e-10 Iterations, force evaluations = 827 1653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.965 | 30.965 | 30.965 | 0.0 | 88.60 Neigh | 1.7198 | 1.7198 | 1.7198 | 0.0 | 4.92 Comm | 0.59109 | 0.59109 | 0.59109 | 0.0 | 1.69 Output | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.00 Modify | 0.018518 | 0.018518 | 0.018518 | 0.0 | 0.05 Other | | 1.655 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 142 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1921663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921663 -215.18943 -215.18943 -28.212841 8.452071 61.351622 -154.44221 -215.18943 0 1921700 -215.19133 -215.19133 -7.0923904 1.4129422 -6.7238149 -15.966298 -215.19133 0 1921800 -215.19156 -215.19156 0.49359783 0.64975996 -0.68778961 1.5188231 -215.19156 0 1921900 -215.19157 -215.19157 -0.072697542 -0.086526387 -0.22100519 0.089438951 -215.19157 0 1922000 -215.19157 -215.19157 -0.024326072 -0.15005014 0.0624208 0.014651128 -215.19157 0 1922100 -215.19157 -215.19157 0.03560928 -0.0014914801 0.1625539 -0.054234585 -215.19157 0 1922200 -215.19157 -215.19157 0.0012303122 -0.018347789 0.081121494 -0.059082768 -215.19157 0 1922300 -215.19157 -215.19157 0.051002509 0.061679667 0.028217082 0.063110779 -215.19157 0 1922400 -215.19157 -215.19157 -0.00039303041 0.010447334 -0.0016186934 -0.010007732 -215.19157 0 1922442 -215.19157 -215.19157 -0.00081431401 -0.0014045262 0.00016680026 -0.0012052161 -215.19157 0 Loop time of 32.637 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.189426282 -215.191569881 -215.191569881 Force two-norm initial, final = 0.528175 7.33914e-06 Force max component initial, final = 0.480724 4.37065e-06 Final line search alpha, max atom move = 1 4.37065e-06 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.439 | 29.439 | 29.439 | 0.0 | 90.20 Neigh | 1.2476 | 1.2476 | 1.2476 | 0.0 | 3.82 Comm | 0.6137 | 0.6137 | 0.6137 | 0.0 | 1.88 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.0020957 | 0.0020957 | 0.0020957 | 0.0 | 0.01 Other | | 1.334 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 108 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1922442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922442 -215.24394 -215.24394 -22.280479 -15.152905 70.056158 -121.74469 -215.24394 0 1922500 -215.24524 -215.24524 1.3994441 5.4577357 1.7893052 -3.0487087 -215.24524 0 1922600 -215.24531 -215.24531 -0.85015088 -0.74207868 -1.5003804 -0.30799354 -215.24531 0 1922700 -215.24531 -215.24531 -0.17942273 -0.37418035 -0.23230504 0.068217191 -215.24531 0 1922800 -215.24532 -215.24532 0.064230079 0.15326013 0.18312367 -0.14369357 -215.24532 0 1922900 -215.24532 -215.24532 -0.1291635 0.05177266 -0.21988084 -0.21938232 -215.24532 0 1923000 -215.24532 -215.24532 0.011854457 0.014706661 0.011753043 0.0091036676 -215.24532 0 1923100 -215.24532 -215.24532 0.013617724 -0.0062520642 0.019617615 0.027487623 -215.24532 0 1923200 -215.24532 -215.24532 0.001598771 0.0014670994 0.0018481248 0.0014810888 -215.24532 0 1923259 -215.24532 -215.24532 -3.1457691e-09 -2.8277315e-07 -2.8426425e-07 5.5760009e-07 -215.24532 0 Loop time of 34.1132 on 1 procs for 817 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.243942728 -215.245317687 -215.245317687 Force two-norm initial, final = 0.447278 4.21374e-09 Force max component initial, final = 0.378876 1.73566e-09 Final line search alpha, max atom move = 1 1.73566e-09 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.019 | 31.019 | 31.019 | 0.0 | 90.93 Neigh | 1.1819 | 1.1819 | 1.1819 | 0.0 | 3.46 Comm | 0.7023 | 0.7023 | 0.7023 | 0.0 | 2.06 Output | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.00 Modify | 0.0023026 | 0.0023026 | 0.0023026 | 0.0 | 0.01 Other | | 1.208 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74970 ave 74970 max 74970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74970 Ave neighs/atom = 646.293 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1923259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923259 -215.28194 -215.28194 -15.361479 -40.007112 77.664368 -83.741694 -215.28194 0 1923300 -215.2826 -215.2826 -0.89826524 0.9021913 -0.87431805 -2.722669 -215.2826 0 1923400 -215.28264 -215.28264 1.229374 1.7857261 -0.25511011 2.1575059 -215.28264 0 1923500 -215.28264 -215.28264 0.36453848 0.17095142 -0.18587798 1.108542 -215.28264 0 1923600 -215.28265 -215.28265 0.089365183 0.68563817 -0.72194849 0.30440586 -215.28265 0 1923700 -215.28265 -215.28265 0.010980673 -0.062197423 0.065179308 0.029960134 -215.28265 0 1923800 -215.28265 -215.28265 0.066553102 0.033015605 0.12536155 0.041282151 -215.28265 0 1923900 -215.28265 -215.28265 -0.014784844 -0.085316845 0.048468413 -0.007506101 -215.28265 0 1924000 -215.28265 -215.28265 -0.0017745456 -0.00062695218 -0.0022127335 -0.0024839511 -215.28265 0 1924100 -215.28265 -215.28265 6.9075047e-08 1.8381339e-07 -4.7513806e-07 4.9854982e-07 -215.28265 0 1924200 -215.28265 -215.28265 -5.6783811e-09 2.8218155e-09 -5.7536661e-09 -1.4103293e-08 -215.28265 0 1924300 -215.28265 -215.28265 1.424683e-08 -2.5876055e-08 4.1671965e-08 2.6944579e-08 -215.28265 0 1924400 -215.28265 -215.28265 -2.1105101e-09 -4.0269202e-09 -1.7912423e-09 -5.1336769e-10 -215.28265 0 1924420 -215.28265 -215.28265 -1.6238532e-09 -3.4933385e-09 -1.711606e-09 3.3338482e-10 -215.28265 0 Loop time of 47.6541 on 1 procs for 1161 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.28194397 -215.2826477 -215.2826477 Force two-norm initial, final = 0.38091 1.26173e-11 Force max component initial, final = 0.260571 1.08707e-11 Final line search alpha, max atom move = 1 1.08707e-11 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.075 | 44.075 | 44.075 | 0.0 | 92.49 Neigh | 0.98322 | 0.98322 | 0.98322 | 0.0 | 2.06 Comm | 0.86753 | 0.86753 | 0.86753 | 0.0 | 1.82 Output | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.00 Modify | 0.039817 | 0.039817 | 0.039817 | 0.0 | 0.08 Other | | 1.688 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74986 ave 74986 max 74986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74986 Ave neighs/atom = 646.431 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1924420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924420 -215.30269 -215.30269 -8.5797075 -62.554269 82.341447 -45.5263 -215.30269 0 1924500 -215.30296 -215.30296 -1.0848244 -0.82424487 -1.668001 -0.76222742 -215.30296 0 1924600 -215.30297 -215.30297 0.0784774 0.12459473 0.151618 -0.040780537 -215.30297 0 1924700 -215.30297 -215.30297 0.017246741 -0.091101683 0.061667973 0.081173935 -215.30297 0 1924724 -215.30297 -215.30297 0.0060398985 -0.0020634914 0.015800339 0.0043828476 -215.30297 0 Loop time of 12.55 on 1 procs for 304 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.302691642 -215.302966561 -215.302966561 Force two-norm initial, final = 0.352977 6.29113e-05 Force max component initial, final = 0.25619 4.91394e-05 Final line search alpha, max atom move = 1 4.91394e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.59 | 11.59 | 11.59 | 0.0 | 92.35 Neigh | 0.35078 | 0.35078 | 0.35078 | 0.0 | 2.80 Comm | 0.23265 | 0.23265 | 0.23265 | 0.0 | 1.85 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.01 Other | | 0.376 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 27 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1924724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924724 -215.30739 -215.30739 -2.0241837 -80.85923 84.935466 -10.148788 -215.30739 0 1924800 -215.3075 -215.3075 -0.16812408 -0.050493515 -0.14735056 -0.30652817 -215.3075 0 1924900 -215.3075 -215.3075 0.061842995 0.026065199 0.10868244 0.050781345 -215.3075 0 1925000 -215.3075 -215.3075 -3.9726234e-05 -0.0031085721 0.010968238 -0.0079788451 -215.3075 0 1925100 -215.3075 -215.3075 -0.0075340936 -0.0027178682 -0.028043568 0.0081591552 -215.3075 0 1925200 -215.3075 -215.3075 0.0002481823 -8.1711726e-06 0.00016280664 0.00058991144 -215.3075 0 1925300 -215.3075 -215.3075 8.3613617e-08 8.7295282e-08 4.841519e-08 1.1513038e-07 -215.3075 0 1925392 -215.3075 -215.3075 7.3594164e-10 1.9652741e-08 -1.2503803e-08 -4.9411127e-09 -215.3075 0 Loop time of 26.8896 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.307390053 -215.307504404 -215.307504404 Force two-norm initial, final = 0.366329 1.00081e-10 Force max component initial, final = 0.264247 6.11643e-11 Final line search alpha, max atom move = 1 6.11643e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.227 | 25.227 | 25.227 | 0.0 | 93.82 Neigh | 0.17008 | 0.17008 | 0.17008 | 0.0 | 0.63 Comm | 0.46209 | 0.46209 | 0.46209 | 0.0 | 1.72 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.022249 | 0.022249 | 0.022249 | 0.0 | 0.08 Other | | 1.008 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 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 : 1925392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925392 -215.29889 -215.29889 3.9033598 -91.613081 83.79902 19.524141 -215.29889 0 1925400 -215.29902 -215.29902 -0.93880278 -1.1623781 -1.3533171 -0.30071321 -215.29902 0 1925500 -215.29904 -215.29904 -0.37726427 -0.51248401 0.046701747 -0.66601055 -215.29904 0 1925600 -215.29904 -215.29904 -0.24052244 -0.47836209 -0.17187089 -0.071334355 -215.29904 0 1925700 -215.29904 -215.29904 -0.045654808 -0.013234435 -0.12498392 0.0012539281 -215.29904 0 1925800 -215.29904 -215.29904 0.0030192289 -0.015462364 0.00551844 0.01900161 -215.29904 0 1925900 -215.29904 -215.29904 0.00072073785 0.00078911375 0.00049893896 0.00087416085 -215.29904 0 1926000 -215.29904 -215.29904 1.5145317e-05 1.609563e-06 9.2945143e-06 3.4531873e-05 -215.29904 0 1926096 -215.29904 -215.29904 8.3584319e-07 9.9657085e-07 -1.5553517e-06 3.0663104e-06 -215.29904 0 Loop time of 28.4575 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 = -215.298889869 -215.299036115 -215.299036115 Force two-norm initial, final = 0.391273 1.13794e-08 Force max component initial, final = 0.285019 9.53931e-09 Final line search alpha, max atom move = 1 9.53931e-09 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.589 | 26.589 | 26.589 | 0.0 | 93.44 Neigh | 0.17055 | 0.17055 | 0.17055 | 0.0 | 0.60 Comm | 0.53252 | 0.53252 | 0.53252 | 0.0 | 1.87 Output | 0.020796 | 0.020796 | 0.020796 | 0.0 | 0.07 Modify | 0.0019917 | 0.0019917 | 0.0019917 | 0.0 | 0.01 Other | | 1.142 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74410 ave 74410 max 74410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74410 Ave neighs/atom = 641.466 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1926096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1926096 -215.30164 -215.30164 -1.1155521 0.23316293 2.3253266 -5.9051458 -215.30164 0 1926100 -215.30165 -215.30165 1.2811319 1.801103 2.4897159 -0.44742335 -215.30165 0 1926200 -215.30165 -215.30165 -0.17270408 -0.34714058 -0.11430983 -0.056661831 -215.30165 0 1926300 -215.30165 -215.30165 -0.065284548 -0.07188616 -0.035635749 -0.088331735 -215.30165 0 1926400 -215.30165 -215.30165 -0.00083261737 0.013977685 0.0045445069 -0.021020044 -215.30165 0 1926500 -215.30165 -215.30165 -0.0070717247 -0.015368578 0.0040169724 -0.0098635681 -215.30165 0 1926600 -215.30165 -215.30165 -1.6249983e-05 -4.1128818e-05 -1.6505109e-05 8.8839784e-06 -215.30165 0 1926700 -215.30165 -215.30165 1.5874294e-06 -2.0555418e-05 1.4401453e-05 1.0916253e-05 -215.30165 0 1926784 -215.30165 -215.30165 -6.6648903e-08 1.1412507e-08 -8.413453e-07 6.2998609e-07 -215.30165 0 Loop time of 27.5936 on 1 procs for 688 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.301643412 -215.301646683 -215.301646683 Force two-norm initial, final = 0.0201666 3.32102e-09 Force max component initial, final = 0.018372 2.61753e-09 Final line search alpha, max atom move = 1 2.61753e-09 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.887 | 25.887 | 25.887 | 0.0 | 93.81 Neigh | 0.044725 | 0.044725 | 0.044725 | 0.0 | 0.16 Comm | 0.508 | 0.508 | 0.508 | 0.0 | 1.84 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.00 Modify | 0.0017774 | 0.0017774 | 0.0017774 | 0.0 | 0.01 Other | | 1.152 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74458 ave 74458 max 74458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74458 Ave neighs/atom = 641.879 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 : 1926784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1926784 -215.28406 -215.28406 7.0653027 -97.381555 79.673819 38.903644 -215.28406 0 1926800 -215.28428 -215.28428 0.9953036 0.94660974 0.26042239 1.7788787 -215.28428 0 1926900 -215.2843 -215.2843 -0.79130967 -1.0621333 -0.90464219 -0.40715351 -215.2843 0 1927000 -215.28431 -215.28431 -0.23844169 0.095445683 -0.30137962 -0.50939114 -215.28431 0 1927100 -215.28431 -215.28431 -0.10677886 -0.13389067 -0.20086616 0.014420242 -215.28431 0 1927200 -215.28431 -215.28431 -0.0042810194 0.0083868437 -0.030949854 0.0097199519 -215.28431 0 1927300 -215.28431 -215.28431 -0.00011677851 0.00035817144 9.2216706e-06 -0.00071772864 -215.28431 0 1927400 -215.28431 -215.28431 -9.888751e-06 -0.00023544684 0.00010222162 0.00010355897 -215.28431 0 1927423 -215.28431 -215.28431 0.00010583312 2.3580412e-05 -0.00017958307 0.00047350202 -215.28431 0 Loop time of 26.0734 on 1 procs for 639 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.284060874 -215.284308538 -215.284308538 Force two-norm initial, final = 0.410636 1.62161e-06 Force max component initial, final = 0.30297 1.47304e-06 Final line search alpha, max atom move = 1 1.47304e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.19 | 24.19 | 24.19 | 0.0 | 92.78 Neigh | 0.40545 | 0.40545 | 0.40545 | 0.0 | 1.56 Comm | 0.46603 | 0.46603 | 0.46603 | 0.0 | 1.79 Output | 0.016706 | 0.016706 | 0.016706 | 0.0 | 0.06 Modify | 0.0017538 | 0.0017538 | 0.0017538 | 0.0 | 0.01 Other | | 0.9931 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 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 : 1927423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927423 -215.26139 -215.26139 9.9361957 -94.350477 71.87948 52.279584 -215.26139 0 1927500 -215.26171 -215.26171 0.8380523 -0.065186804 0.94568527 1.6336584 -215.26171 0 1927600 -215.26172 -215.26172 -0.20735474 -0.19521284 -0.89397032 0.46711893 -215.26172 0 1927700 -215.26172 -215.26172 -0.062715116 -0.054992368 0.0015751718 -0.13472815 -215.26172 0 1927800 -215.26172 -215.26172 0.0022750386 -0.003277739 0.0073257019 0.002777153 -215.26172 0 1927900 -215.26172 -215.26172 4.5654117e-05 0.00013342049 9.5263659e-05 -9.1721798e-05 -215.26172 0 1928000 -215.26172 -215.26172 8.2707594e-06 1.2064203e-05 5.9511775e-06 6.7968979e-06 -215.26172 0 1928100 -215.26172 -215.26172 -2.2144643e-07 1.1062119e-08 -1.4414344e-07 -5.3125796e-07 -215.26172 0 1928104 -215.26172 -215.26172 -2.0958504e-08 3.2748655e-08 3.096356e-09 -9.8720523e-08 -215.26172 0 Loop time of 28.3036 on 1 procs for 681 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.261394454 -215.261724129 -215.261724129 Force two-norm initial, final = 0.40483 3.4057e-10 Force max component initial, final = 0.293552 3.0712e-10 Final line search alpha, max atom move = 1 3.0712e-10 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.814 | 25.814 | 25.814 | 0.0 | 91.20 Neigh | 0.84549 | 0.84549 | 0.84549 | 0.0 | 2.99 Comm | 0.53023 | 0.53023 | 0.53023 | 0.0 | 1.87 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.001802 | 0.001802 | 0.001802 | 0.0 | 0.01 Other | | 1.112 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 Neighbor list builds = 79 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1928104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928104 -215.23738 -215.23738 10.355055 -85.974485 61.969277 55.070373 -215.23738 0 1928200 -215.23771 -215.23771 -0.61451415 0.36950559 -2.5759216 0.36287351 -215.23771 0 1928300 -215.23772 -215.23772 0.15517864 -0.3218397 1.063293 -0.27591735 -215.23772 0 1928400 -215.23772 -215.23772 -0.0293427 -0.70188347 0.50227429 0.11158108 -215.23772 0 1928500 -215.23772 -215.23772 -0.013065693 -0.029887549 -0.00077278859 -0.0085367421 -215.23772 0 1928600 -215.23772 -215.23772 -0.0025991874 -0.0033619633 -0.0095564884 0.0051208895 -215.23772 0 1928700 -215.23772 -215.23772 -0.0010958136 -0.0017685939 -0.00066934768 -0.00084949928 -215.23772 0 1928713 -215.23772 -215.23772 0.00087660417 0.00097907883 0.00039311611 0.0012576176 -215.23772 0 Loop time of 25.0635 on 1 procs for 609 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.237381072 -215.237716663 -215.237716663 Force two-norm initial, final = 0.373496 5.71767e-06 Force max component initial, final = 0.267508 3.91268e-06 Final line search alpha, max atom move = 1 3.91268e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.098 | 23.098 | 23.098 | 0.0 | 92.16 Neigh | 0.64487 | 0.64487 | 0.64487 | 0.0 | 2.57 Comm | 0.32238 | 0.32238 | 0.32238 | 0.0 | 1.29 Output | 0.016659 | 0.016659 | 0.016659 | 0.0 | 0.07 Modify | 0.022061 | 0.022061 | 0.022061 | 0.0 | 0.09 Other | | 0.9592 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73894 ave 73894 max 73894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73894 Ave neighs/atom = 637.017 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 : 1928713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928713 -215.21531 -215.21531 9.3212798 -71.743892 49.319091 50.38864 -215.21531 0 1928800 -215.21558 -215.21558 2.4818409 0.46658246 4.8422619 2.1366784 -215.21558 0 1928900 -215.21558 -215.21558 0.10018718 -0.19462081 0.54180466 -0.046622322 -215.21558 0 1929000 -215.21558 -215.21558 0.5131574 0.38003496 0.92253176 0.23690548 -215.21558 0 1929100 -215.21558 -215.21558 -0.086144025 -0.065578901 -0.03769759 -0.15515558 -215.21558 0 1929200 -215.21558 -215.21558 -0.021232889 -0.02068048 -0.031321906 -0.011696281 -215.21558 0 1929300 -215.21558 -215.21558 -9.0003541e-07 -2.1508237e-06 -1.7482319e-06 1.1989494e-06 -215.21558 0 1929400 -215.21558 -215.21558 3.5863011e-07 3.2749364e-07 4.0221304e-07 3.4618366e-07 -215.21558 0 1929500 -215.21558 -215.21558 -1.0331847e-08 1.1498214e-08 1.8084669e-09 -4.4302222e-08 -215.21558 0 1929600 -215.21558 -215.21558 -2.5590049e-09 -8.0256133e-09 1.7454642e-09 -1.3968656e-09 -215.21558 0 1929628 -215.21558 -215.21558 1.99655e-09 1.6846768e-09 2.2736365e-09 2.0313366e-09 -215.21558 0 Loop time of 37.2623 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.215314266 -215.215584049 -215.215584049 Force two-norm initial, final = 0.314898 1.5528e-11 Force max component initial, final = 0.223243 7.07381e-12 Final line search alpha, max atom move = 1 7.07381e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.509 | 34.509 | 34.509 | 0.0 | 92.61 Neigh | 0.43842 | 0.43842 | 0.43842 | 0.0 | 1.18 Comm | 0.57092 | 0.57092 | 0.57092 | 0.0 | 1.53 Output | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.00 Modify | 0.00265 | 0.00265 | 0.00265 | 0.0 | 0.01 Other | | 1.74 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74090 ave 74090 max 74090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74090 Ave neighs/atom = 638.707 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 : 1929628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929628 -215.19777 -215.19777 7.9230659 -52.888518 36.277635 40.380081 -215.19777 0 1929700 -215.19793 -215.19793 -0.058884443 -0.39221049 -0.037131626 0.25268879 -215.19793 0 1929800 -215.19793 -215.19793 -0.31031888 -0.14019211 1.0020485 -1.792813 -215.19793 0 1929900 -215.19793 -215.19793 -0.0038529434 0.041076869 -0.069662907 0.017027207 -215.19793 0 1930000 -215.19793 -215.19793 -0.074710036 -0.069830664 -0.10915629 -0.04514315 -215.19793 0 1930087 -215.19793 -215.19793 0.00084849202 0.0011130348 0.00052129743 0.00091114386 -215.19793 0 Loop time of 19.1563 on 1 procs for 459 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.197766264 -215.197934067 -215.197934067 Force two-norm initial, final = 0.237444 6.70522e-06 Force max component initial, final = 0.164581 3.46449e-06 Final line search alpha, max atom move = 1 3.46449e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.485 | 17.485 | 17.485 | 0.0 | 91.28 Neigh | 0.66721 | 0.66721 | 0.66721 | 0.0 | 3.48 Comm | 0.23384 | 0.23384 | 0.23384 | 0.0 | 1.22 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0012984 | 0.0012984 | 0.0012984 | 0.0 | 0.01 Other | | 0.7684 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74090 ave 74090 max 74090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74090 Ave neighs/atom = 638.707 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 : 1930087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930087 -215.18655 -215.18655 4.7960201 -33.220356 22.027473 25.580943 -215.18655 0 1930100 -215.18661 -215.18661 1.5071831 1.1938866 -0.30794992 3.6356126 -215.18661 0 1930200 -215.18662 -215.18662 -2.0585679 -1.0208916 -2.6639735 -2.4908386 -215.18662 0 1930300 -215.18662 -215.18662 -0.12735532 -0.21499182 -0.092007566 -0.075066573 -215.18662 0 1930400 -215.18662 -215.18662 0.0068776537 0.011394961 0.13659698 -0.12735898 -215.18662 0 1930500 -215.18662 -215.18662 0.00045615633 0.0017950428 0.00072563274 -0.0011522065 -215.18662 0 1930600 -215.18662 -215.18662 5.2675559e-05 0.0001697047 0.00041355275 -0.00042523078 -215.18662 0 1930700 -215.18662 -215.18662 2.2164416e-06 -1.7838941e-07 5.4987158e-06 1.3289985e-06 -215.18662 0 1930800 -215.18662 -215.18662 -2.3385587e-07 -3.7764372e-07 -7.5099903e-08 -2.48824e-07 -215.18662 0 1930900 -215.18662 -215.18662 3.614296e-08 -7.3026502e-09 5.7004867e-08 5.8726662e-08 -215.18662 0 1930965 -215.18662 -215.18662 -1.0452358e-09 -3.394875e-09 -2.153861e-09 2.4130287e-09 -215.18662 0 Loop time of 35.5803 on 1 procs for 878 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.18655251 -215.186621454 -215.186621454 Force two-norm initial, final = 0.148467 1.84678e-11 Force max component initial, final = 0.103382 1.05665e-11 Final line search alpha, max atom move = 1 1.05665e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.346 | 33.346 | 33.346 | 0.0 | 93.72 Neigh | 0.19072 | 0.19072 | 0.19072 | 0.0 | 0.54 Comm | 0.49266 | 0.49266 | 0.49266 | 0.0 | 1.38 Output | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.00 Modify | 0.0024817 | 0.0024817 | 0.0024817 | 0.0 | 0.01 Other | | 1.548 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74058 ave 74058 max 74058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74058 Ave neighs/atom = 638.431 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1930965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930965 -215.18271 -215.18271 1.362479 -11.747948 7.219034 8.6163508 -215.18271 0 1931000 -215.18272 -215.18272 -0.18629076 -0.24577666 -0.11472771 -0.1983679 -215.18272 0 1931100 -215.18272 -215.18272 0.083981022 0.14423627 0.12036736 -0.012660565 -215.18272 0 1931200 -215.18272 -215.18272 -0.0083533495 -0.046014912 -0.020707187 0.04166205 -215.18272 0 1931300 -215.18272 -215.18272 -0.028944159 0.0085268475 -0.07384014 -0.021519184 -215.18272 0 1931400 -215.18272 -215.18272 -0.0034177877 -0.0042488138 0.00052780302 -0.0065323523 -215.18272 0 1931500 -215.18272 -215.18272 1.2684935e-05 1.1951991e-05 1.5795677e-05 1.0307135e-05 -215.18272 0 1931600 -215.18272 -215.18272 -1.0195157e-06 -3.9115258e-06 4.4910047e-07 4.0387836e-07 -215.18272 0 1931700 -215.18272 -215.18272 -1.0637391e-09 -4.6451939e-10 -3.2841916e-09 5.574937e-10 -215.18272 0 1931800 -215.18272 -215.18272 5.0804177e-09 -3.116837e-09 6.3248071e-09 1.2033283e-08 -215.18272 0 1931898 -215.18272 -215.18272 1.3336068e-11 -1.2444944e-10 -1.5968602e-10 3.2414366e-10 -215.18272 0 Loop time of 37.7979 on 1 procs for 933 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182708602 -215.182718887 -215.182718887 Force two-norm initial, final = 0.0510744 2.24215e-12 Force max component initial, final = 0.0365608 1.00875e-12 Final line search alpha, max atom move = 1 1.00875e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.59 | 35.59 | 35.59 | 0.0 | 94.16 Neigh | 0.077215 | 0.077215 | 0.077215 | 0.0 | 0.20 Comm | 0.51284 | 0.51284 | 0.51284 | 0.0 | 1.36 Output | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.00 Modify | 0.0026267 | 0.0026267 | 0.0026267 | 0.0 | 0.01 Other | | 1.614 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 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 : 1931898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931898 -215.18658 -215.18658 -1.2620938 11.363627 -7.3471421 -7.8027665 -215.18658 0 1931900 -215.18658 -215.18658 -1.1890732 -1.5203939 -0.99010156 -1.0567241 -215.18658 0 1932000 -215.18658 -215.18658 -0.36971593 -0.43257112 -0.37735849 -0.29921818 -215.18658 0 1932100 -215.18658 -215.18658 0.021440595 -0.023500502 -0.010255421 0.098077708 -215.18658 0 1932200 -215.18658 -215.18658 -0.051716078 -0.028480601 -0.014995616 -0.11167202 -215.18658 0 1932300 -215.18658 -215.18658 -0.047029722 -0.10891182 -0.064469286 0.032291939 -215.18658 0 1932389 -215.18658 -215.18658 0.00026081992 0.0012013726 -0.00025669573 -0.00016221714 -215.18658 0 Loop time of 19.9194 on 1 procs for 491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.186575245 -215.186584764 -215.186584764 Force two-norm initial, final = 0.0490815 4.52537e-06 Force max component initial, final = 0.0353651 3.73863e-06 Final line search alpha, max atom move = 1 3.73863e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.902 | 18.902 | 18.902 | 0.0 | 94.89 Neigh | 0.089841 | 0.089841 | 0.089841 | 0.0 | 0.45 Comm | 0.29585 | 0.29585 | 0.29585 | 0.0 | 1.49 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.001416 | 0.001416 | 0.001416 | 0.0 | 0.01 Other | | 0.6295 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73914 ave 73914 max 73914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73914 Ave neighs/atom = 637.19 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 : 1932389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932389 -215.1978 -215.1978 -5.7968027 31.912313 -22.032603 -27.270118 -215.1978 0 1932400 -215.19786 -215.19786 -1.0770652 -0.33692142 -1.5055648 -1.3887093 -215.19786 0 1932500 -215.19787 -215.19787 -0.02310628 0.066916247 0.18591553 -0.32215061 -215.19787 0 1932600 -215.19787 -215.19787 -0.03845014 -0.12651666 -0.15007682 0.16124306 -215.19787 0 1932700 -215.19787 -215.19787 -0.047838973 0.11981202 -0.0065608821 -0.25676806 -215.19787 0 1932800 -215.19787 -215.19787 0.030250569 0.0064433257 0.032082235 0.052226145 -215.19787 0 1932900 -215.19787 -215.19787 0.0027134386 -0.0084116546 -0.01091545 0.027467421 -215.19787 0 1933000 -215.19787 -215.19787 0.00010576599 0.00014635102 4.2839602e-05 0.00012810734 -215.19787 0 1933100 -215.19787 -215.19787 -1.2555297e-05 -1.4847822e-05 -1.2551097e-05 -1.0266972e-05 -215.19787 0 1933121 -215.19787 -215.19787 5.0249151e-07 1.8044751e-07 2.1594317e-07 1.1110839e-06 -215.19787 0 Loop time of 29.9667 on 1 procs for 732 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.197802623 -215.197871356 -215.197871356 Force two-norm initial, final = 0.148578 6.66785e-09 Force max component initial, final = 0.0993144 3.45795e-09 Final line search alpha, max atom move = 1 3.45795e-09 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.936 | 27.936 | 27.936 | 0.0 | 93.22 Neigh | 0.23295 | 0.23295 | 0.23295 | 0.0 | 0.78 Comm | 0.56449 | 0.56449 | 0.56449 | 0.0 | 1.88 Output | 0.020824 | 0.020824 | 0.020824 | 0.0 | 0.07 Modify | 0.00209 | 0.00209 | 0.00209 | 0.0 | 0.01 Other | | 1.21 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 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 : 1933121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933121 -215.21532 -215.21532 -7.7001603 52.269099 -35.875162 -39.494418 -215.21532 0 1933200 -215.21547 -215.21547 -0.20089663 -0.91882712 0.57591751 -0.2597803 -215.21547 0 1933300 -215.21548 -215.21548 -0.044969395 -0.16757119 -0.072535263 0.10519827 -215.21548 0 1933400 -215.21548 -215.21548 -0.047824527 0.051380173 -0.082690109 -0.11216365 -215.21548 0 1933500 -215.21548 -215.21548 0.0047215718 0.0048607886 0.0054537202 0.0038502068 -215.21548 0 1933600 -215.21548 -215.21548 -0.00010503518 -0.0005225046 -8.9702026e-05 0.00029710107 -215.21548 0 1933700 -215.21548 -215.21548 -1.4736216e-06 -1.8142874e-05 -1.5787999e-06 1.5300809e-05 -215.21548 0 1933800 -215.21548 -215.21548 -3.749167e-07 -2.2527788e-07 -5.9707248e-07 -3.0239975e-07 -215.21548 0 1933900 -215.21548 -215.21548 1.3837263e-09 -1.1100585e-07 -1.0195938e-07 2.1711641e-07 -215.21548 0 1934000 -215.21548 -215.21548 5.0441207e-10 6.0478456e-09 -7.8045957e-09 3.2699863e-09 -215.21548 0 1934029 -215.21548 -215.21548 4.1049252e-10 5.7639889e-10 1.5468354e-09 -8.9175675e-10 -215.21548 0 Loop time of 37.024 on 1 procs for 908 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.215318768 -215.215481393 -215.215481393 Force two-norm initial, final = 0.233997 6.44831e-12 Force max component initial, final = 0.162661 4.8142e-12 Final line search alpha, max atom move = 1 4.8142e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.376 | 34.376 | 34.376 | 0.0 | 92.85 Neigh | 0.38314 | 0.38314 | 0.38314 | 0.0 | 1.03 Comm | 0.58475 | 0.58475 | 0.58475 | 0.0 | 1.58 Output | 0.020864 | 0.020864 | 0.020864 | 0.0 | 0.06 Modify | 0.0025725 | 0.0025725 | 0.0025725 | 0.0 | 0.01 Other | | 1.657 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74090 ave 74090 max 74090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74090 Ave neighs/atom = 638.707 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 : 1934029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934029 -215.2373 -215.2373 -9.2858471 69.981683 -48.823302 -49.015923 -215.2373 0 1934100 -215.23755 -215.23755 -0.51029724 -0.7778241 1.1812259 -1.9342935 -215.23755 0 1934200 -215.23756 -215.23756 -0.094791961 -0.11376981 -0.3290419 0.15843583 -215.23756 0 1934300 -215.23756 -215.23756 -0.1568325 -0.61073098 0.0079279173 0.13230557 -215.23756 0 1934400 -215.23756 -215.23756 0.048943903 0.032271631 0.039793914 0.074766162 -215.23756 0 1934500 -215.23756 -215.23756 -0.062023449 -0.057120733 -0.048758204 -0.080191411 -215.23756 0 1934600 -215.23756 -215.23756 -0.011397848 -0.041140873 0.0018534133 0.0050939149 -215.23756 0 1934688 -215.23756 -215.23756 -0.0045906918 -0.0071647135 -0.0025562665 -0.0040510954 -215.23756 0 Loop time of 27.0703 on 1 procs for 659 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.237296052 -215.237557548 -215.237557548 Force two-norm initial, final = 0.308059 2.88978e-05 Force max component initial, final = 0.217772 2.22878e-05 Final line search alpha, max atom move = 1 2.22878e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.115 | 25.115 | 25.115 | 0.0 | 92.78 Neigh | 0.48844 | 0.48844 | 0.48844 | 0.0 | 1.80 Comm | 0.53822 | 0.53822 | 0.53822 | 0.0 | 1.99 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0018494 | 0.0018494 | 0.0018494 | 0.0 | 0.01 Other | | 0.9262 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74090 ave 74090 max 74090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74090 Ave neighs/atom = 638.707 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 : 1934688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934688 -215.26118 -215.26118 -10.175205 83.439863 -60.618393 -53.347085 -215.26118 0 1934700 -215.26144 -215.26144 1.406753 1.9855296 0.89240751 1.3423217 -215.26144 0 1934800 -215.2615 -215.2615 -0.15240473 -0.1603641 -0.32782964 0.030979552 -215.2615 0 1934900 -215.2615 -215.2615 0.01915685 -0.028151175 -0.067616154 0.15323788 -215.2615 0 1935000 -215.2615 -215.2615 0.22804991 0.16182316 0.29177858 0.23054799 -215.2615 0 1935100 -215.2615 -215.2615 -0.0023980688 -0.0015830566 -0.0028430459 -0.0027681039 -215.2615 0 1935200 -215.2615 -215.2615 -0.0018496783 -0.00051657949 -0.0032828513 -0.0017496041 -215.2615 0 1935300 -215.2615 -215.2615 -6.7376567e-05 -0.00031118457 0.00017079481 -6.1739949e-05 -215.2615 0 1935313 -215.2615 -215.2615 8.3874943e-06 5.0051555e-06 1.9210435e-05 9.4689224e-07 -215.2615 0 Loop time of 25.5964 on 1 procs for 625 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.261176269 -215.261501299 -215.261501299 Force two-norm initial, final = 0.363135 1.02388e-07 Force max component initial, final = 0.259637 5.9788e-08 Final line search alpha, max atom move = 1 5.9788e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.688 | 23.688 | 23.688 | 0.0 | 92.54 Neigh | 0.46011 | 0.46011 | 0.46011 | 0.0 | 1.80 Comm | 0.38341 | 0.38341 | 0.38341 | 0.0 | 1.50 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.00 Modify | 0.022158 | 0.022158 | 0.022158 | 0.0 | 0.09 Other | | 1.042 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1935313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935313 -215.28368 -215.28368 -9.5946101 92.216451 -70.902323 -50.097959 -215.28368 0 1935400 -215.284 -215.284 -0.21266585 0.38004883 -0.73889141 -0.27915498 -215.284 0 1935500 -215.284 -215.284 -0.2413476 -0.61532496 0.040162073 -0.14887992 -215.284 0 1935600 -215.284 -215.284 -0.29137596 -0.33212491 -0.06044663 -0.48155634 -215.284 0 1935700 -215.284 -215.284 0.036465536 -0.3453337 0.22285098 0.23187934 -215.284 0 1935800 -215.284 -215.284 -0.054535687 -0.048436938 -0.020858628 -0.094311494 -215.284 0 1935900 -215.284 -215.284 0.0025437411 -0.0043207884 0.032133689 -0.020181677 -215.284 0 1936000 -215.284 -215.284 0.00078507685 -0.00083441994 0.0048228663 -0.0016332158 -215.284 0 1936100 -215.284 -215.284 8.0144141e-05 0.00018909441 -4.0321651e-05 9.1659666e-05 -215.284 0 1936103 -215.284 -215.284 -1.070772e-06 -1.1257469e-06 -7.7435887e-07 -1.3122102e-06 -215.284 0 Loop time of 32.3232 on 1 procs for 790 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.283683588 -215.284003456 -215.284003456 Force two-norm initial, final = 0.395558 9.72336e-08 Force max component initial, final = 0.286928 2.08881e-08 Final line search alpha, max atom move = 1 2.08881e-08 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.828 | 29.828 | 29.828 | 0.0 | 92.28 Neigh | 0.34449 | 0.34449 | 0.34449 | 0.0 | 1.07 Comm | 0.7479 | 0.7479 | 0.7479 | 0.0 | 2.31 Output | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.00 Modify | 0.0021935 | 0.0021935 | 0.0021935 | 0.0 | 0.01 Other | | 1.4 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74162 ave 74162 max 74162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74162 Ave neighs/atom = 639.328 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 : 1936103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936103 -215.301 -215.301 -7.199469 95.032229 -78.623135 -38.007501 -215.301 0 1936200 -215.30124 -215.30124 0.60116084 1.3958343 -0.10360087 0.51124914 -215.30124 0 1936300 -215.30125 -215.30125 -0.22258036 -0.32726673 -0.10245883 -0.23801551 -215.30125 0 1936400 -215.30125 -215.30125 0.008276167 0.085317459 -0.21705939 0.15657043 -215.30125 0 1936500 -215.30125 -215.30125 0.0037044408 -0.083917297 0.043504953 0.051525666 -215.30125 0 1936600 -215.30125 -215.30125 -4.4551954e-05 -0.00087946421 -0.0025444678 0.0032902761 -215.30125 0 1936626 -215.30125 -215.30125 -0.0013145104 -0.00097769311 0.0032074147 -0.0061732529 -215.30125 0 Loop time of 21.4487 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 = -215.301003676 -215.301246011 -215.301246011 Force two-norm initial, final = 0.402419 2.20597e-05 Force max component initial, final = 0.295672 1.92081e-05 Final line search alpha, max atom move = 1 1.92081e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.879 | 19.879 | 19.879 | 0.0 | 92.68 Neigh | 0.31707 | 0.31707 | 0.31707 | 0.0 | 1.48 Comm | 0.4119 | 0.4119 | 0.4119 | 0.0 | 1.92 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0014837 | 0.0014837 | 0.0014837 | 0.0 | 0.01 Other | | 0.8384 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74354 ave 74354 max 74354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74354 Ave neighs/atom = 640.983 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 : 1936626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936626 -215.30907 -215.30907 -2.9098038 92.135894 -83.627408 -17.237897 -215.30907 0 1936700 -215.30921 -215.30921 0.050464348 0.36477041 -0.24127211 0.027894742 -215.30921 0 1936800 -215.30922 -215.30922 -0.21915392 -0.82646974 -0.24779565 0.41680361 -215.30922 0 1936900 -215.30922 -215.30922 -0.020723913 0.0080687921 -0.04452703 -0.0257135 -215.30922 0 1937000 -215.30922 -215.30922 0.0011018671 -0.0012109126 0.00061804031 0.0038984736 -215.30922 0 1937100 -215.30922 -215.30922 -0.00036699723 -0.0010579364 -0.0010228713 0.00097981601 -215.30922 0 1937200 -215.30922 -215.30922 -8.474623e-06 -4.9446661e-06 -7.3594751e-06 -1.3119728e-05 -215.30922 0 1937228 -215.30922 -215.30922 3.4146826e-06 1.0285086e-05 9.7282158e-06 -9.7692536e-06 -215.30922 0 Loop time of 24.451 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.309073295 -215.309215515 -215.309215515 Force two-norm initial, final = 0.39103 5.68893e-08 Force max component initial, final = 0.286648 3.19845e-08 Final line search alpha, max atom move = 1 3.19845e-08 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.106 | 23.106 | 23.106 | 0.0 | 94.50 Neigh | 0.10159 | 0.10159 | 0.10159 | 0.0 | 0.42 Comm | 0.2019 | 0.2019 | 0.2019 | 0.0 | 0.83 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.0016556 | 0.0016556 | 0.0016556 | 0.0 | 0.01 Other | | 1.04 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74706 ave 74706 max 74706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74706 Ave neighs/atom = 644.017 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 : 1937228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937228 -215.30406 -215.30406 1.7170211 80.149407 -86.255471 11.257127 -215.30406 0 1937300 -215.30417 -215.30417 -0.3887411 -0.60498698 -0.11801753 -0.44321878 -215.30417 0 1937400 -215.30417 -215.30417 0.033865892 0.062829254 0.019782848 0.018985574 -215.30417 0 1937500 -215.30417 -215.30417 0.084882821 0.19044665 -0.010261645 0.074463459 -215.30417 0 1937600 -215.30417 -215.30417 0.0061540529 0.010221164 0.0053661705 0.0028748244 -215.30417 0 1937700 -215.30417 -215.30417 -4.510196e-05 0.00010877162 0.00079986188 -0.0010439394 -215.30417 0 1937800 -215.30417 -215.30417 -1.2653159e-07 -6.9941971e-07 3.9513918e-07 -7.5314235e-08 -215.30417 0 1937898 -215.30417 -215.30417 -7.8837436e-08 -8.951498e-08 -7.1227797e-08 -7.5769532e-08 -215.30417 0 Loop time of 27.2495 on 1 procs for 670 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.304055251 -215.304172516 -215.304172516 Force two-norm initial, final = 0.368129 4.32634e-10 Force max component initial, final = 0.268348 2.7839e-10 Final line search alpha, max atom move = 1 2.7839e-10 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.893 | 25.893 | 25.893 | 0.0 | 95.02 Neigh | 0.15093 | 0.15093 | 0.15093 | 0.0 | 0.55 Comm | 0.33604 | 0.33604 | 0.33604 | 0.0 | 1.23 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.02226 | 0.02226 | 0.02226 | 0.0 | 0.08 Other | | 0.8469 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1937898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937898 -215.28307 -215.28307 9.1291169 64.187607 -84.671356 47.871099 -215.28307 0 1937900 -215.28316 -215.28316 4.9506411 7.6156107 3.6879846 3.5483281 -215.28316 0 1938000 -215.28336 -215.28336 -0.39323041 -0.2697543 -0.051724305 -0.85821263 -215.28336 0 1938100 -215.28336 -215.28336 -0.03338931 -0.09719038 -0.16464406 0.1616665 -215.28336 0 1938200 -215.28336 -215.28336 0.28378661 0.50882753 0.067618976 0.27491332 -215.28336 0 1938300 -215.28336 -215.28336 -0.00076803316 -0.0009230412 0.0040632924 -0.0054443506 -215.28336 0 1938400 -215.28336 -215.28336 -0.00067933245 -0.00075352218 -0.00090371976 -0.00038075539 -215.28336 0 1938500 -215.28336 -215.28336 -9.2802505e-05 -0.00012294644 -0.00012456061 -3.090047e-05 -215.28336 0 1938600 -215.28336 -215.28336 -9.7288767e-08 -1.5971553e-08 -2.3298365e-07 -4.2911096e-08 -215.28336 0 1938700 -215.28336 -215.28336 -4.9116109e-10 -5.294983e-09 1.2548678e-09 2.566632e-09 -215.28336 0 1938763 -215.28336 -215.28336 -2.2362327e-10 -8.7636221e-10 9.4423921e-11 1.1106848e-10 -215.28336 0 Loop time of 37.3017 on 1 procs for 865 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 = -215.283068473 -215.283361005 -215.283361005 Force two-norm initial, final = 0.364112 6.04789e-12 Force max component initial, final = 0.263422 2.72585e-12 Final line search alpha, max atom move = 1 2.72585e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.155 | 35.155 | 35.155 | 0.0 | 94.24 Neigh | 0.43598 | 0.43598 | 0.43598 | 0.0 | 1.17 Comm | 0.53655 | 0.53655 | 0.53655 | 0.0 | 1.44 Output | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.00 Modify | 0.018865 | 0.018865 | 0.018865 | 0.0 | 0.05 Other | | 1.155 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 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 : 1938763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1938763 -215.2448 -215.2448 16.444981 42.059445 -80.401907 87.677405 -215.2448 0 1938800 -215.24548 -215.24548 0.75750224 2.1990918 -1.7533421 1.826757 -215.24548 0 1938900 -215.24554 -215.24554 -0.24582576 -0.12011204 -0.28649107 -0.33087417 -215.24554 0 1939000 -215.24555 -215.24555 -0.080562714 -0.11012644 -0.092859938 -0.038701765 -215.24555 0 1939100 -215.24555 -215.24555 -0.12292943 -0.19434788 -0.09371596 -0.080724444 -215.24555 0 1939200 -215.24555 -215.24555 -0.00045416218 0.003845299 0.014215338 -0.019423124 -215.24555 0 1939300 -215.24555 -215.24555 0.00014612628 0.00025035956 3.0979161e-05 0.00015704013 -215.24555 0 1939400 -215.24555 -215.24555 -1.9457914e-05 -4.1467411e-05 -8.1991555e-07 -1.6086417e-05 -215.24555 0 1939500 -215.24555 -215.24555 -7.0572689e-07 2.4634863e-06 -3.5821326e-06 -9.9853433e-07 -215.24555 0 1939600 -215.24555 -215.24555 1.1421526e-08 1.0382751e-08 7.6080344e-09 1.6273793e-08 -215.24555 0 1939652 -215.24555 -215.24555 3.3019024e-10 -2.8553746e-09 -3.2549399e-09 7.1008853e-09 -215.24555 0 Loop time of 36.7215 on 1 procs for 889 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.244801632 -215.245545317 -215.245545317 Force two-norm initial, final = 0.397205 2.76134e-11 Force max component initial, final = 0.272789 2.20894e-11 Final line search alpha, max atom move = 1 2.20894e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.759 | 33.759 | 33.759 | 0.0 | 91.93 Neigh | 0.70594 | 0.70594 | 0.70594 | 0.0 | 1.92 Comm | 0.65234 | 0.65234 | 0.65234 | 0.0 | 1.78 Output | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.00 Modify | 0.018627 | 0.018627 | 0.018627 | 0.0 | 0.05 Other | | 1.585 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 63 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1939652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939652 -215.18987 -215.18987 23.683997 17.015387 -73.74301 127.77962 -215.18987 0 1939700 -215.19125 -215.19125 -3.5944888 6.4980758 -4.2719306 -13.009612 -215.19125 0 1939800 -215.1913 -215.1913 -1.5953499 0.074899066 -2.4662653 -2.3946834 -215.1913 0 1939900 -215.19131 -215.19131 -0.43984179 -1.132336 -0.91279888 0.72560947 -215.19131 0 1940000 -215.19132 -215.19132 -0.27945744 -0.68555763 -0.37112665 0.21831196 -215.19132 0 1940100 -215.19132 -215.19132 0.22167426 0.30972293 0.10831259 0.24698724 -215.19132 0 1940200 -215.19132 -215.19132 0.14619878 0.11514021 0.30972691 0.013729215 -215.19132 0 1940300 -215.19132 -215.19132 0.0046208497 -0.0087330903 0.087049394 -0.064453755 -215.19132 0 1940400 -215.19132 -215.19132 -0.0028931818 -0.019966467 0.011342012 -5.5090434e-05 -215.19132 0 1940500 -215.19132 -215.19132 -0.00028483327 0.0016273848 -0.0026988837 0.00021699906 -215.19132 0 1940600 -215.19132 -215.19132 -2.5223805e-06 -1.081877e-05 2.1762707e-05 -1.8511078e-05 -215.19132 0 1940700 -215.19132 -215.19132 -1.1268905e-07 -9.485565e-07 -2.2172147e-07 8.3221081e-07 -215.19132 0 1940800 -215.19132 -215.19132 -1.0931609e-09 -2.1578367e-09 1.1081247e-09 -2.2297707e-09 -215.19132 0 1940885 -215.19132 -215.19132 -6.2724153e-11 3.2044435e-09 1.8622242e-09 -5.2548402e-09 -215.19132 0 Loop time of 50.9018 on 1 procs for 1233 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.189874904 -215.191323445 -215.191323445 Force two-norm initial, final = 0.470264 2.47369e-11 Force max component initial, final = 0.397597 1.63473e-11 Final line search alpha, max atom move = 1 1.63473e-11 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.968 | 46.968 | 46.968 | 0.0 | 92.27 Neigh | 0.81537 | 0.81537 | 0.81537 | 0.0 | 1.60 Comm | 1.0797 | 1.0797 | 1.0797 | 0.0 | 2.12 Output | 0.021073 | 0.021073 | 0.021073 | 0.0 | 0.04 Modify | 0.023755 | 0.023755 | 0.023755 | 0.0 | 0.05 Other | | 1.994 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 77 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1940885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940885 -215.12077 -215.12077 30.349583 -7.9534521 -64.978502 163.9807 -215.12077 0 1940900 -215.12269 -215.12269 -3.3047456 1.0762259 -8.7948 -2.1956626 -215.12269 0 1941000 -215.12303 -215.12303 -2.302444 -10.156576 -5.3995589 8.6488033 -215.12303 0 1941100 -215.12304 -215.12304 -0.0031557583 -0.18821081 0.15177861 0.026964924 -215.12304 0 1941200 -215.12304 -215.12304 0.28707107 0.38117057 0.45606408 0.023978559 -215.12304 0 1941300 -215.12304 -215.12304 -0.016837816 0.010522346 -0.040292698 -0.020743097 -215.12304 0 1941400 -215.12304 -215.12304 -0.005159766 -0.004917629 -0.0044504038 -0.0061112654 -215.12304 0 1941500 -215.12304 -215.12304 -6.7315811e-06 5.5197624e-05 -5.6502512e-05 -1.8889855e-05 -215.12304 0 1941600 -215.12304 -215.12304 3.0738242e-07 -5.7212379e-08 6.2501051e-07 3.5434914e-07 -215.12304 0 1941700 -215.12304 -215.12304 -3.0616334e-08 1.593183e-08 5.5719567e-09 -1.1335279e-07 -215.12304 0 1941763 -215.12304 -215.12304 -2.8772567e-09 5.4854419e-10 -5.9442431e-09 -3.2360712e-09 -215.12304 0 Loop time of 36.4398 on 1 procs for 878 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.120772977 -215.123041484 -215.123041484 Force two-norm initial, final = 0.56056 2.18494e-11 Force max component initial, final = 0.510314 1.85057e-11 Final line search alpha, max atom move = 1 1.85057e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.724 | 33.724 | 33.724 | 0.0 | 92.55 Neigh | 0.80308 | 0.80308 | 0.80308 | 0.0 | 2.20 Comm | 0.5468 | 0.5468 | 0.5468 | 0.0 | 1.50 Output | 0.020887 | 0.020887 | 0.020887 | 0.0 | 0.06 Modify | 0.0024805 | 0.0024805 | 0.0024805 | 0.0 | 0.01 Other | | 1.343 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1941763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941763 -215.0413 -215.0413 35.633009 -30.960339 -55.733916 193.59328 -215.0413 0 1941800 -215.04406 -215.04406 2.2439086 -1.7670001 1.6773209 6.8214049 -215.04406 0 1941900 -215.0443 -215.0443 0.86074373 0.45965978 0.81317349 1.3093979 -215.0443 0 1942000 -215.04432 -215.04432 1.0640399 1.506937 0.50697113 1.1782114 -215.04432 0 1942100 -215.04432 -215.04432 0.46083561 0.59955668 0.02747629 0.75547385 -215.04432 0 1942200 -215.04432 -215.04432 -0.01426813 -0.0020440005 0.041318783 -0.082079171 -215.04432 0 1942300 -215.04432 -215.04432 -0.0090562221 -0.0061902918 -0.01552409 -0.0054542844 -215.04432 0 1942400 -215.04432 -215.04432 0.0028269573 0.0048328889 -0.0049766169 0.0086245999 -215.04432 0 1942500 -215.04432 -215.04432 -0.0051516812 -0.0021769488 -0.0076481933 -0.0056299015 -215.04432 0 1942600 -215.04432 -215.04432 -5.2223607e-07 7.9029806e-06 -8.9416481e-06 -5.2804069e-07 -215.04432 0 1942611 -215.04432 -215.04432 3.7428777e-05 -8.0094432e-05 7.9198844e-05 0.00011318192 -215.04432 0 Loop time of 35.8964 on 1 procs for 848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.041300656 -215.044319244 -215.044319244 Force two-norm initial, final = 0.647432 4.98939e-07 Force max component initial, final = 0.602584 3.52194e-07 Final line search alpha, max atom move = 1 3.52194e-07 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.808 | 31.808 | 31.808 | 0.0 | 88.61 Neigh | 1.6291 | 1.6291 | 1.6291 | 0.0 | 4.54 Comm | 0.54654 | 0.54654 | 0.54654 | 0.0 | 1.52 Output | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.00 Modify | 0.002291 | 0.002291 | 0.002291 | 0.0 | 0.01 Other | | 1.91 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 128 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1942611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942611 -214.95585 -214.95585 38.71797 -49.838514 -46.685537 212.67796 -214.95585 0 1942700 -214.95929 -214.95929 0.44184639 2.1292666 1.7325915 -2.5363189 -214.95929 0 1942800 -214.95937 -214.95937 0.14488587 0.2701555 0.15697568 0.0075264278 -214.95937 0 1942900 -214.95937 -214.95937 0.18126401 0.32944622 0.21064431 0.0037015123 -214.95937 0 1943000 -214.95937 -214.95937 0.0072482386 0.019320435 -0.0068327452 0.0092570258 -214.95937 0 1943100 -214.95937 -214.95937 -0.0092621538 -0.014967472 -0.039902575 0.027083586 -214.95937 0 1943200 -214.95937 -214.95937 -0.00018682647 -0.0016245108 0.00017961591 0.00088441543 -214.95937 0 1943300 -214.95937 -214.95937 1.9043784e-05 -1.5230677e-06 -1.872457e-05 7.7378991e-05 -214.95937 0 1943400 -214.95937 -214.95937 -1.1556867e-07 -1.5873123e-07 -1.6808004e-07 -1.9894741e-08 -214.95937 0 1943500 -214.95937 -214.95937 1.560481e-10 7.7758311e-09 2.1874163e-08 -2.9181849e-08 -214.95937 0 1943582 -214.95937 -214.95937 -1.3341415e-09 -1.3950014e-09 2.6570759e-11 -2.6339938e-09 -214.95937 0 Loop time of 40.0827 on 1 procs for 971 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.955854393 -214.95936612 -214.95936612 Force two-norm initial, final = 0.709507 9.37233e-12 Force max component initial, final = 0.662142 8.19826e-12 Final line search alpha, max atom move = 1 8.19826e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.371 | 37.371 | 37.371 | 0.0 | 93.23 Neigh | 0.84235 | 0.84235 | 0.84235 | 0.0 | 2.10 Comm | 0.46241 | 0.46241 | 0.46241 | 0.0 | 1.15 Output | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.00 Modify | 0.022956 | 0.022956 | 0.022956 | 0.0 | 0.06 Other | | 1.384 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1943582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943582 -214.86875 -214.86875 39.684892 -63.712612 -38.426477 221.19377 -214.86875 0 1943600 -214.87188 -214.87188 -8.4450975 4.6503958 -23.277719 -6.707969 -214.87188 0 1943700 -214.87241 -214.87241 -0.03777064 -1.1305966 2.7956109 -1.7783263 -214.87241 0 1943800 -214.87242 -214.87242 -0.052452191 0.33392887 -0.32048966 -0.17079578 -214.87242 0 1943900 -214.87242 -214.87242 0.81378693 0.79219109 0.32925683 1.3199129 -214.87242 0 1944000 -214.87243 -214.87243 0.098149374 -0.3481961 0.27461402 0.3680302 -214.87243 0 1944100 -214.87243 -214.87243 -0.060735198 -0.048354527 -0.033202741 -0.10064833 -214.87243 0 1944200 -214.87243 -214.87243 0.020785163 0.026263717 0.0022184839 0.033873288 -214.87243 0 1944300 -214.87243 -214.87243 -0.0021839239 0.00019159473 -0.0037193257 -0.0030240409 -214.87243 0 1944400 -214.87243 -214.87243 -5.9558342e-05 -0.00030219545 -0.00018276459 0.00030628501 -214.87243 0 1944500 -214.87243 -214.87243 0.00051602118 0.00012388403 0.00062320183 0.00080097769 -214.87243 0 1944532 -214.87243 -214.87243 -0.00018522518 0.00022627042 -0.00069028303 -9.1662931e-05 -214.87243 0 Loop time of 39.8085 on 1 procs for 950 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.868754613 -214.872425983 -214.872425983 Force two-norm initial, final = 0.741064 2.35693e-06 Force max component initial, final = 0.688838 2.15029e-06 Final line search alpha, max atom move = 1 2.15029e-06 Iterations, force evaluations = 950 1899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.179 | 36.179 | 36.179 | 0.0 | 90.88 Neigh | 1.4398 | 1.4398 | 1.4398 | 0.0 | 3.62 Comm | 0.67117 | 0.67117 | 0.67117 | 0.0 | 1.69 Output | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.00 Modify | 0.0026143 | 0.0026143 | 0.0026143 | 0.0 | 0.01 Other | | 1.515 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75046 ave 75046 max 75046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75046 Ave neighs/atom = 646.948 Neighbor list builds = 119 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1944532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1944532 -214.78381 -214.78381 39.523504 -71.255943 -30.313256 220.13971 -214.78381 0 1944600 -214.78723 -214.78723 6.8545061 5.0679863 6.8158741 8.6796578 -214.78723 0 1944700 -214.78732 -214.78732 -1.2510666 -1.4048141 -0.80128372 -1.5471022 -214.78732 0 1944800 -214.78732 -214.78732 -0.12465041 -1.2473273 0.024098064 0.84927805 -214.78732 0 1944900 -214.78733 -214.78733 0.0091639214 -0.0017877717 -0.026377589 0.055657125 -214.78733 0 1945000 -214.78733 -214.78733 -0.0040067241 -0.0051828781 -0.0037027435 -0.0031345507 -214.78733 0 1945100 -214.78733 -214.78733 3.1261874e-05 0.0012283133 -0.00049711102 -0.00063741669 -214.78733 0 1945200 -214.78733 -214.78733 0.00017186188 8.9207692e-05 0.00018339024 0.00024298771 -214.78733 0 1945300 -214.78733 -214.78733 1.7462104e-08 4.1160848e-07 -2.3780756e-07 -1.2141461e-07 -214.78733 0 1945304 -214.78733 -214.78733 -1.565118e-08 -1.0983023e-08 4.327933e-09 -4.0298452e-08 -214.78733 0 Loop time of 32.7115 on 1 procs for 772 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 = -214.783810047 -214.787329074 -214.787329074 Force two-norm initial, final = 0.740781 2.11983e-10 Force max component initial, final = 0.685747 1.25502e-10 Final line search alpha, max atom move = 0.5 6.27509e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.257 | 29.257 | 29.257 | 0.0 | 89.44 Neigh | 1.4897 | 1.4897 | 1.4897 | 0.0 | 4.55 Comm | 0.63244 | 0.63244 | 0.63244 | 0.0 | 1.93 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.00 Modify | 0.0021167 | 0.0021167 | 0.0021167 | 0.0 | 0.01 Other | | 1.33 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74998 ave 74998 max 74998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74998 Ave neighs/atom = 646.534 Neighbor list builds = 124 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1945304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945304 -214.70421 -214.70421 36.850251 -74.341593 -23.970517 208.86286 -214.70421 0 1945400 -214.70729 -214.70729 0.029045735 0.057222577 -0.71836012 0.74827475 -214.70729 0 1945500 -214.70731 -214.70731 -0.083486097 0.53368233 -0.4484139 -0.33572672 -214.70731 0 1945600 -214.70731 -214.70731 -0.3955322 -0.45294597 -0.88440327 0.15075263 -214.70731 0 1945700 -214.70731 -214.70731 -0.00082448336 -0.079029753 0.056634289 0.019922014 -214.70731 0 1945800 -214.70731 -214.70731 -0.00066600788 0.020529504 -0.024100014 0.0015724871 -214.70731 0 1945900 -214.70731 -214.70731 0.0034502133 -0.00079045129 0.0055410948 0.0055999963 -214.70731 0 1946000 -214.70731 -214.70731 7.2282234e-05 0.0013580391 -0.0003890801 -0.00075211233 -214.70731 0 1946100 -214.70731 -214.70731 4.1429458e-08 6.6028359e-08 2.3365061e-07 -1.7539059e-07 -214.70731 0 1946200 -214.70731 -214.70731 5.1473664e-12 2.1674336e-08 -5.5927803e-08 3.4268909e-08 -214.70731 0 1946300 -214.70731 -214.70731 1.8135525e-09 -3.6496623e-09 7.8256683e-09 1.2646515e-09 -214.70731 0 1946397 -214.70731 -214.70731 1.0177329e-09 7.4822546e-10 1.4572232e-09 8.4774999e-10 -214.70731 0 Loop time of 45.0846 on 1 procs for 1093 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.704208493 -214.707312222 -214.707312222 Force two-norm initial, final = 0.707714 5.79606e-12 Force max component initial, final = 0.650806 4.54167e-12 Final line search alpha, max atom move = 1 4.54167e-12 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.381 | 41.381 | 41.381 | 0.0 | 91.78 Neigh | 1.0098 | 1.0098 | 1.0098 | 0.0 | 2.24 Comm | 0.73204 | 0.73204 | 0.73204 | 0.0 | 1.62 Output | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.00 Modify | 0.023373 | 0.023373 | 0.023373 | 0.0 | 0.05 Other | | 1.938 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1946397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946397 -214.63243 -214.63243 33.552639 -71.68807 -18.668616 191.0146 -214.63243 0 1946400 -214.63293 -214.63293 -27.422322 45.632773 -173.02851 45.128771 -214.63293 0 1946500 -214.63491 -214.63491 -1.38107 -4.0504215 -1.6154218 1.5226331 -214.63491 0 1946600 -214.63494 -214.63494 -1.1063136 -3.2677103 -1.647683 1.5964525 -214.63494 0 1946700 -214.63495 -214.63495 2.4341995 1.9503764 0.67829988 4.6739221 -214.63495 0 1946800 -214.63497 -214.63497 -0.17088035 -0.11638093 0.98956327 -1.3858234 -214.63497 0 1946900 -214.63497 -214.63497 0.34202259 0.28655835 0.23570231 0.50380711 -214.63497 0 1947000 -214.63497 -214.63497 0.31138452 0.13929484 0.32287296 0.47198577 -214.63497 0 1947100 -214.63497 -214.63497 0.95745939 1.8030631 -0.072733548 1.1420486 -214.63497 0 1947200 -214.63497 -214.63497 0.00063964111 -0.00025950673 -0.00017846619 0.0023568962 -214.63497 0 1947300 -214.63497 -214.63497 -3.1582807e-05 -3.2936736e-05 -3.6725544e-05 -2.5086142e-05 -214.63497 0 1947400 -214.63497 -214.63497 -1.7861604e-08 1.5074742e-06 6.1800112e-07 -2.1790601e-06 -214.63497 0 1947500 -214.63497 -214.63497 -5.1732825e-08 -3.6168129e-08 -6.0886626e-08 -5.8143719e-08 -214.63497 0 1947547 -214.63497 -214.63497 -1.6895845e-09 -1.6585737e-08 7.5252423e-09 3.9917412e-09 -214.63497 0 Loop time of 51.152 on 1 procs for 1150 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 = -214.632433177 -214.634968764 -214.634968764 Force two-norm initial, final = 0.650065 6.64417e-11 Force max component initial, final = 0.595358 5.17202e-11 Final line search alpha, max atom move = 1 5.17202e-11 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.043 | 46.043 | 46.043 | 0.0 | 90.01 Neigh | 1.996 | 1.996 | 1.996 | 0.0 | 3.90 Comm | 0.79383 | 0.79383 | 0.79383 | 0.0 | 1.55 Output | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.00 Modify | 0.0038753 | 0.0038753 | 0.0038753 | 0.0 | 0.01 Other | | 2.315 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74778 ave 74778 max 74778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74778 Ave neighs/atom = 644.638 Neighbor list builds = 164 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1947547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947547 -214.57035 -214.57035 29.092995 -65.473911 -14.080379 166.83328 -214.57035 0 1947600 -214.57217 -214.57217 0.61012229 -0.78952225 2.0935852 0.52630389 -214.57217 0 1947700 -214.57225 -214.57225 -0.033133803 -0.17349023 -0.040866411 0.11495523 -214.57225 0 1947800 -214.57225 -214.57225 0.27880202 0.32111631 0.20939821 0.30589155 -214.57225 0 1947900 -214.57225 -214.57225 0.010560361 -0.30442977 0.076376916 0.25973393 -214.57225 0 1948000 -214.57225 -214.57225 0.00010879832 -0.00012477301 -0.00061687763 0.0010680456 -214.57225 0 1948100 -214.57225 -214.57225 0.0003994461 0.00036568626 0.00044102685 0.0003916252 -214.57225 0 1948200 -214.57225 -214.57225 3.6699842e-07 -9.443397e-07 2.6680992e-06 -6.2276428e-07 -214.57225 0 1948300 -214.57225 -214.57225 -4.3872853e-08 7.3100012e-08 -3.444969e-07 1.3977833e-07 -214.57225 0 1948383 -214.57225 -214.57225 -2.5018527e-09 -3.1604889e-09 -1.1104158e-09 -3.2346534e-09 -214.57225 0 Loop time of 36.7864 on 1 procs for 836 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 = -214.570353089 -214.572254065 -214.572254065 Force two-norm initial, final = 0.570313 3.44513e-11 Force max component initial, final = 0.520123 1.0083e-11 Final line search alpha, max atom move = 1 1.0083e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.498 | 33.498 | 33.498 | 0.0 | 91.06 Neigh | 1.1043 | 1.1043 | 1.1043 | 0.0 | 3.00 Comm | 0.54089 | 0.54089 | 0.54089 | 0.0 | 1.47 Output | 0.020807 | 0.020807 | 0.020807 | 0.0 | 0.06 Modify | 0.022772 | 0.022772 | 0.022772 | 0.0 | 0.06 Other | | 1.6 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1948383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948383 -214.51936 -214.51936 24.145465 -55.457955 -10.225463 138.11981 -214.51936 0 1948400 -214.52045 -214.52045 11.974706 -1.9058436 32.039894 5.7900674 -214.52045 0 1948500 -214.52065 -214.52065 0.80161655 0.88186443 0.56878573 0.95419948 -214.52065 0 1948600 -214.52065 -214.52065 -0.36374805 -0.52892004 -0.10252753 -0.45979658 -214.52065 0 1948700 -214.52065 -214.52065 -0.043838716 -0.052884773 0.15143287 -0.23006424 -214.52065 0 1948800 -214.52065 -214.52065 0.037260282 0.043409947 0.022293188 0.046077713 -214.52065 0 1948900 -214.52065 -214.52065 -3.2424318e-05 0.00078068599 -0.00018789737 -0.00069006158 -214.52065 0 1949000 -214.52065 -214.52065 -7.9711857e-06 -3.8060705e-06 -2.0452751e-06 -1.8062211e-05 -214.52065 0 1949065 -214.52065 -214.52065 9.5698397e-08 5.9528556e-08 9.5917571e-08 1.3164907e-07 -214.52065 0 Loop time of 29.7288 on 1 procs for 682 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 = -214.519362995 -214.52065024 -214.52065024 Force two-norm initial, final = 0.473243 7.72933e-10 Force max component initial, final = 0.430704 4.10482e-10 Final line search alpha, max atom move = 1 4.10482e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.386 | 27.386 | 27.386 | 0.0 | 92.12 Neigh | 0.6827 | 0.6827 | 0.6827 | 0.0 | 2.30 Comm | 0.45851 | 0.45851 | 0.45851 | 0.0 | 1.54 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.0019488 | 0.0019488 | 0.0019488 | 0.0 | 0.01 Other | | 1.199 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74666 ave 74666 max 74666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74666 Ave neighs/atom = 643.672 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1949065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949065 -214.48044 -214.48044 18.761396 -42.718915 -6.9991075 106.00221 -214.48044 0 1949100 -214.48115 -214.48115 0.61997242 0.37812527 0.74298591 0.73880608 -214.48115 0 1949200 -214.4812 -214.4812 -0.23474699 -0.44116688 -0.85866205 0.59558798 -214.4812 0 1949300 -214.4812 -214.4812 -0.19094329 -0.70724303 0.044454889 0.089958283 -214.4812 0 1949400 -214.4812 -214.4812 0.15170104 0.19836725 0.28442581 -0.027689938 -214.4812 0 1949500 -214.4812 -214.4812 -0.091938071 -0.10444806 -0.060011014 -0.11135514 -214.4812 0 1949600 -214.4812 -214.4812 0.00012083225 -0.001845352 0.00049129772 0.001716551 -214.4812 0 1949700 -214.4812 -214.4812 0.00014703904 0.00051227678 0.00032938782 -0.00040054748 -214.4812 0 1949800 -214.4812 -214.4812 -4.9949035e-06 -4.3817255e-06 -5.5273592e-06 -5.0756256e-06 -214.4812 0 1949900 -214.4812 -214.4812 -7.7544136e-08 -7.534448e-08 -4.7770951e-08 -1.0951698e-07 -214.4812 0 1950000 -214.4812 -214.4812 2.5478248e-10 2.384125e-09 -1.3900266e-09 -2.2975095e-10 -214.4812 0 1950100 -214.4812 -214.4812 5.0878731e-10 1.4849103e-09 2.7360446e-10 -2.3215284e-10 -214.4812 0 1950139 -214.4812 -214.4812 4.1376614e-10 1.3639432e-09 -4.4761883e-10 3.249741e-10 -214.4812 0 Loop time of 46.5172 on 1 procs for 1074 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 = -214.480444746 -214.481199649 -214.481199649 Force two-norm initial, final = 0.363219 4.71586e-12 Force max component initial, final = 0.330615 4.25523e-12 Final line search alpha, max atom move = 1 4.25523e-12 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.327 | 43.327 | 43.327 | 0.0 | 93.14 Neigh | 0.78733 | 0.78733 | 0.78733 | 0.0 | 1.69 Comm | 0.80285 | 0.80285 | 0.80285 | 0.0 | 1.73 Output | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.00 Modify | 0.0032177 | 0.0032177 | 0.0032177 | 0.0 | 0.01 Other | | 1.596 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74618 ave 74618 max 74618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74618 Ave neighs/atom = 643.259 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1950139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950139 -214.45424 -214.45424 11.826864 -30.131469 -4.8212697 70.433329 -214.45424 0 1950200 -214.45457 -214.45457 -1.0402804 -0.91051928 -0.1629938 -2.0473281 -214.45457 0 1950300 -214.45459 -214.45459 0.59329502 0.12250763 0.78607812 0.87129931 -214.45459 0 1950400 -214.45459 -214.45459 0.15583482 0.16689603 0.057222843 0.24338557 -214.45459 0 1950500 -214.45459 -214.45459 0.0046899451 0.016550376 0.024699885 -0.027180427 -214.45459 0 1950600 -214.45459 -214.45459 0.0009621129 0.0032153878 -0.0089962008 0.0086671517 -214.45459 0 1950700 -214.45459 -214.45459 -9.0194706e-08 2.055675e-06 -2.3037415e-06 -2.2517579e-08 -214.45459 0 1950800 -214.45459 -214.45459 1.0205159e-08 2.6080168e-07 -2.5929812e-07 2.9111922e-08 -214.45459 0 1950898 -214.45459 -214.45459 -1.4193366e-07 -2.0280445e-07 -2.5716225e-07 3.4165721e-08 -214.45459 0 Loop time of 32.7286 on 1 procs for 759 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.454242547 -214.454585866 -214.454585866 Force two-norm initial, final = 0.243576 1.02849e-09 Force max component initial, final = 0.219711 8.02253e-10 Final line search alpha, max atom move = 1 8.02253e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.429 | 30.429 | 30.429 | 0.0 | 92.97 Neigh | 0.33764 | 0.33764 | 0.33764 | 0.0 | 1.03 Comm | 0.57632 | 0.57632 | 0.57632 | 0.0 | 1.76 Output | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.00 Modify | 0.0022604 | 0.0022604 | 0.0022604 | 0.0 | 0.01 Other | | 1.383 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74618 ave 74618 max 74618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74618 Ave neighs/atom = 643.259 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 : 1950898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950898 -214.44118 -214.44118 6.643685 -14.583926 -1.8333151 36.348296 -214.44118 0 1950900 -214.44119 -214.44119 3.7028901 5.7435873 4.8943784 0.47070458 -214.44119 0 1951000 -214.44127 -214.44127 0.068806048 0.15534316 0.0099872677 0.04108771 -214.44127 0 1951100 -214.44127 -214.44127 0.049939956 0.087931434 0.13183601 -0.069947573 -214.44127 0 1951200 -214.44127 -214.44127 -0.017121419 -0.019016506 0.0057205416 -0.038068291 -214.44127 0 1951300 -214.44127 -214.44127 0.0020099448 0.0019802784 0.0019878263 0.0020617297 -214.44127 0 1951400 -214.44127 -214.44127 -1.5789275e-06 2.0853356e-06 -3.8888255e-06 -2.9332927e-06 -214.44127 0 1951416 -214.44127 -214.44127 -2.1109046e-07 -7.7303039e-07 4.0681771e-07 -2.6705871e-07 -214.44127 0 Loop time of 22.126 on 1 procs for 518 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 = -214.441178862 -214.441271364 -214.441271364 Force two-norm initial, final = 0.124463 2.88406e-09 Force max component initial, final = 0.113397 2.41188e-09 Final line search alpha, max atom move = 1 2.41188e-09 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.475 | 20.475 | 20.475 | 0.0 | 92.54 Neigh | 0.20594 | 0.20594 | 0.20594 | 0.0 | 0.93 Comm | 0.4154 | 0.4154 | 0.4154 | 0.0 | 1.88 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.0014999 | 0.0014999 | 0.0014999 | 0.0 | 0.01 Other | | 1.028 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74602 ave 74602 max 74602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74602 Ave neighs/atom = 643.121 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1951416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951416 -214.44143 -214.44143 -0.072601328 0.13002393 0.072714222 -0.42054213 -214.44143 0 1951500 -214.44143 -214.44143 -0.33291981 0.27245623 -0.6070084 -0.66420726 -214.44143 0 1951600 -214.44143 -214.44143 -0.021821407 -0.012131222 -0.025090117 -0.028242881 -214.44143 0 1951700 -214.44143 -214.44143 -0.0036938447 -0.019921482 -0.0015558001 0.010395749 -214.44143 0 1951800 -214.44143 -214.44143 0.00016309103 -0.00033126782 -9.4864123e-06 0.00083002731 -214.44143 0 1951900 -214.44143 -214.44143 9.4011289e-05 0.00011034869 9.4521878e-05 7.7163301e-05 -214.44143 0 1952000 -214.44143 -214.44143 7.1996673e-07 1.4577978e-06 -5.3301277e-08 7.5540368e-07 -214.44143 0 1952061 -214.44143 -214.44143 -1.4201078e-09 -1.074084e-08 -1.5430133e-09 8.0235295e-09 -214.44143 0 Loop time of 27.4836 on 1 procs for 645 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 = -214.441427912 -214.441434506 -214.441434506 Force two-norm initial, final = 0.00637039 3.8281e-10 Force max component initial, final = 0.00228728 7.97231e-11 Final line search alpha, max atom move = 1 7.97231e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.067 | 26.067 | 26.067 | 0.0 | 94.84 Neigh | 0.04979 | 0.04979 | 0.04979 | 0.0 | 0.18 Comm | 0.43733 | 0.43733 | 0.43733 | 0.0 | 1.59 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0018337 | 0.0018337 | 0.0018337 | 0.0 | 0.01 Other | | 0.9278 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74614 ave 74614 max 74614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74614 Ave neighs/atom = 643.224 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1952061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952061 -214.45499 -214.45499 -6.6342381 14.618477 2.0997035 -36.620895 -214.45499 0 1952100 -214.45507 -214.45507 0.21281053 0.058240597 1.4241884 -0.84399737 -214.45507 0 1952200 -214.45508 -214.45508 0.16683082 1.3853907 -0.94051119 0.055612921 -214.45508 0 1952300 -214.45508 -214.45508 -0.12087975 -0.34478496 -0.021300367 0.0034460828 -214.45508 0 1952400 -214.45508 -214.45508 -0.091012922 -0.26616503 0.30783425 -0.31470799 -214.45508 0 1952500 -214.45508 -214.45508 0.0049013076 -0.010149463 0.038532473 -0.013679087 -214.45508 0 1952600 -214.45508 -214.45508 0.032732279 0.016638094 0.036578184 0.044980558 -214.45508 0 1952700 -214.45508 -214.45508 0.00020512957 0.00055324643 0.00028620379 -0.0002240615 -214.45508 0 1952726 -214.45508 -214.45508 0.00032647538 0.00017045813 0.00054372819 0.00026523983 -214.45508 0 Loop time of 28.5285 on 1 procs for 665 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 = -214.454985085 -214.455080786 -214.455080786 Force two-norm initial, final = 0.125356 2.6459e-06 Force max component initial, final = 0.114254 1.69631e-06 Final line search alpha, max atom move = 1 1.69631e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.545 | 26.545 | 26.545 | 0.0 | 93.05 Neigh | 0.20811 | 0.20811 | 0.20811 | 0.0 | 0.73 Comm | 0.5542 | 0.5542 | 0.5542 | 0.0 | 1.94 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.0183 | 0.0183 | 0.0183 | 0.0 | 0.06 Other | | 1.202 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74614 ave 74614 max 74614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74614 Ave neighs/atom = 643.224 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1952726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952726 -214.48167 -214.48167 -11.903565 29.463999 4.8817246 -70.05642 -214.48167 0 1952800 -214.48201 -214.48201 -1.073731 -2.3137877 -3.7451209 2.8377155 -214.48201 0 1952900 -214.48202 -214.48202 -0.18584032 0.18014215 -0.27940599 -0.45825712 -214.48202 0 1953000 -214.48202 -214.48202 -0.45933123 -0.88891891 -0.22657449 -0.26250029 -214.48202 0 1953100 -214.48202 -214.48202 0.026332984 0.045837326 0.021517839 0.011643786 -214.48202 0 1953200 -214.48202 -214.48202 -0.00013488094 0.00090877186 0.0040937882 -0.0054072029 -214.48202 0 1953300 -214.48202 -214.48202 -0.00024256984 -0.00098883739 -0.00035693795 0.00061806583 -214.48202 0 1953400 -214.48202 -214.48202 -1.4062614e-05 -1.720312e-05 -1.3836543e-05 -1.1148178e-05 -214.48202 0 1953500 -214.48202 -214.48202 -4.9959999e-11 -2.7984732e-08 -7.8800911e-09 3.5714943e-08 -214.48202 0 Loop time of 33.6037 on 1 procs for 774 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 = -214.481673582 -214.482019168 -214.482019168 Force two-norm initial, final = 0.241641 6.36205e-10 Force max component initial, final = 0.218557 1.57784e-10 Final line search alpha, max atom move = 0.5 7.88919e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.08 | 31.08 | 31.08 | 0.0 | 92.49 Neigh | 0.5747 | 0.5747 | 0.5747 | 0.0 | 1.71 Comm | 0.59236 | 0.59236 | 0.59236 | 0.0 | 1.76 Output | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.00 Modify | 0.01862 | 0.01862 | 0.01862 | 0.0 | 0.06 Other | | 1.338 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74634 ave 74634 max 74634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74634 Ave neighs/atom = 643.397 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 : 1953500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953500 -214.52105 -214.52105 -18.436947 41.444048 6.9670463 -103.72193 -214.52105 0 1953600 -214.52176 -214.52176 -0.27983608 0.043237936 -1.6689579 0.78621173 -214.52176 0 1953700 -214.52179 -214.52179 -0.22595151 0.4908365 -1.2575409 0.088849921 -214.52179 0 1953800 -214.52179 -214.52179 -0.0080525538 0.024380715 0.0045606049 -0.053098981 -214.52179 0 1953900 -214.52179 -214.52179 -0.018966782 -0.015395972 -0.022512384 -0.018991991 -214.52179 0 1954000 -214.52179 -214.52179 -0.00076449228 -0.00049235179 -0.00026240058 -0.0015387245 -214.52179 0 1954100 -214.52179 -214.52179 -2.9295364e-06 9.9459235e-06 -1.0245899e-05 -8.488634e-06 -214.52179 0 1954200 -214.52179 -214.52179 1.0765042e-09 -1.3177434e-08 2.2056285e-08 -5.649338e-09 -214.52179 0 1954223 -214.52179 -214.52179 1.2752395e-08 -2.1224975e-08 1.54255e-07 -9.4772835e-08 -214.52179 0 Loop time of 31.7609 on 1 procs for 723 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 = -214.521047235 -214.521794993 -214.521794993 Force two-norm initial, final = 0.354983 5.72603e-10 Force max component initial, final = 0.323551 4.81132e-10 Final line search alpha, max atom move = 1 4.81132e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.927 | 28.927 | 28.927 | 0.0 | 91.08 Neigh | 0.71283 | 0.71283 | 0.71283 | 0.0 | 2.24 Comm | 0.68674 | 0.68674 | 0.68674 | 0.0 | 2.16 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.022554 | 0.022554 | 0.022554 | 0.0 | 0.07 Other | | 1.411 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74666 ave 74666 max 74666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74666 Ave neighs/atom = 643.672 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1954223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954223 -214.57244 -214.57244 -23.59046 52.708122 10.045417 -133.52492 -214.57244 0 1954300 -214.57366 -214.57366 -1.9739425 6.6050936 -5.2660073 -7.2609137 -214.57366 0 1954400 -214.5737 -214.5737 -0.20506996 0.38536273 -0.48841283 -0.51215977 -214.5737 0 1954500 -214.5737 -214.5737 -0.019758182 -0.043478355 0.05610369 -0.07189988 -214.5737 0 1954600 -214.5737 -214.5737 -0.020361038 -0.058718594 -0.052780572 0.050416052 -214.5737 0 1954700 -214.5737 -214.5737 -0.00076592156 -5.8582676e-05 0.0052280794 -0.0074672614 -214.5737 0 1954800 -214.5737 -214.5737 -3.6586908e-05 -4.4280204e-05 1.8381762e-05 -8.3862284e-05 -214.5737 0 1954900 -214.5737 -214.5737 -7.1572496e-05 -0.00016073964 2.0719957e-05 -7.4697803e-05 -214.5737 0 1955000 -214.5737 -214.5737 1.4670678e-08 -5.7270184e-09 3.1624804e-08 1.8114248e-08 -214.5737 0 1955016 -214.5737 -214.5737 2.4543715e-08 8.3397073e-08 -3.3345331e-08 2.3579402e-08 -214.5737 0 Loop time of 35.0732 on 1 procs for 793 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 = -214.572438819 -214.573701065 -214.573701065 Force two-norm initial, final = 0.456462 2.91813e-10 Force max component initial, final = 0.416455 2.60016e-10 Final line search alpha, max atom move = 1 2.60016e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.84 | 31.84 | 31.84 | 0.0 | 90.78 Neigh | 1.103 | 1.103 | 1.103 | 0.0 | 3.14 Comm | 0.56219 | 0.56219 | 0.56219 | 0.0 | 1.60 Output | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.00 Modify | 0.0026026 | 0.0026026 | 0.0026026 | 0.0 | 0.01 Other | | 1.565 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1955016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955016 -214.63485 -214.63485 -27.976049 61.759963 13.647002 -159.33511 -214.63485 0 1955100 -214.63662 -214.63662 -2.5466202 -0.46400781 0.47368781 -7.6495405 -214.63662 0 1955200 -214.63669 -214.63669 -0.70623978 0.13837017 -0.70813561 -1.5489539 -214.63669 0 1955300 -214.63669 -214.63669 0.23944002 0.35138596 0.073974508 0.2929596 -214.63669 0 1955400 -214.63669 -214.63669 0.043696979 -0.044253628 0.13801444 0.037330123 -214.63669 0 1955500 -214.63669 -214.63669 0.031778564 0.052425424 0.019871554 0.023038712 -214.63669 0 1955600 -214.63669 -214.63669 0.013275757 -0.0039507667 0.038452842 0.0053251948 -214.63669 0 1955700 -214.63669 -214.63669 0.012257887 0.027111643 -0.0043399695 0.014001987 -214.63669 0 1955800 -214.63669 -214.63669 0.0016146907 0.012011354 0.0025988468 -0.0097661282 -214.63669 0 1955900 -214.63669 -214.63669 5.3717313e-08 2.2414322e-07 -8.5183517e-07 7.8884389e-07 -214.63669 0 1955920 -214.63669 -214.63669 1.8610079e-06 3.8423659e-06 3.2234128e-06 -1.4827551e-06 -214.63669 0 Loop time of 40.1914 on 1 procs for 904 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 = -214.634848965 -214.636691818 -214.636691818 Force two-norm initial, final = 0.54384 1.85091e-08 Force max component initial, final = 0.496857 1.19765e-08 Final line search alpha, max atom move = 1 1.19765e-08 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.456 | 36.456 | 36.456 | 0.0 | 90.71 Neigh | 1.4217 | 1.4217 | 1.4217 | 0.0 | 3.54 Comm | 0.84726 | 0.84726 | 0.84726 | 0.0 | 2.11 Output | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.00 Modify | 0.0026569 | 0.0026569 | 0.0026569 | 0.0 | 0.01 Other | | 1.463 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 Neighbor list builds = 118 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1955920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955920 -214.70686 -214.70686 -31.648568 67.97846 18.198775 -181.12294 -214.70686 0 1956000 -214.70924 -214.70924 -2.1108352 -3.62597 0.35469918 -3.0612347 -214.70924 0 1956100 -214.70929 -214.70929 -0.31562393 -0.0061707231 0.086052812 -1.0267539 -214.70929 0 1956200 -214.70929 -214.70929 0.13242235 -0.11205068 -0.27599682 0.78531456 -214.70929 0 1956300 -214.70929 -214.70929 -0.22271017 -0.41598861 0.017712272 -0.26985418 -214.70929 0 1956400 -214.70929 -214.70929 -0.10994409 -0.12377404 -0.11757728 -0.088480938 -214.70929 0 1956500 -214.70929 -214.70929 0.011517189 -0.0086242498 0.012560302 0.030615516 -214.70929 0 1956600 -214.70929 -214.70929 -0.0026114527 -0.012742449 -0.012737326 0.017645417 -214.70929 0 1956700 -214.70929 -214.70929 0.00021561904 -0.00064580124 -0.00027637979 0.0015690382 -214.70929 0 1956800 -214.70929 -214.70929 4.4371446e-05 0.00051957266 -0.00064818127 0.00026172294 -214.70929 0 1956900 -214.70929 -214.70929 1.5767804e-06 7.9325085e-07 1.5821564e-06 2.354934e-06 -214.70929 0 1957000 -214.70929 -214.70929 1.5258415e-07 1.8392262e-07 2.0261859e-07 7.1211245e-08 -214.70929 0 1957067 -214.70929 -214.70929 3.5932633e-08 2.0764361e-07 1.939914e-07 -2.9383711e-07 -214.70929 0 Loop time of 50.456 on 1 procs for 1147 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 = -214.706855476 -214.709291123 -214.709291123 Force two-norm initial, final = 0.616459 1.27526e-09 Force max component initial, final = 0.564667 9.16225e-10 Final line search alpha, max atom move = 1 9.16225e-10 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.134 | 46.134 | 46.134 | 0.0 | 91.43 Neigh | 1.2897 | 1.2897 | 1.2897 | 0.0 | 2.56 Comm | 0.85817 | 0.85817 | 0.85817 | 0.0 | 1.70 Output | 0.017384 | 0.017384 | 0.017384 | 0.0 | 0.03 Modify | 0.023718 | 0.023718 | 0.023718 | 0.0 | 0.05 Other | | 2.133 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74970 ave 74970 max 74970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74970 Ave neighs/atom = 646.293 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1957067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957067 -214.78655 -214.78655 -34.66636 69.608369 22.907554 -196.515 -214.78655 0 1957100 -214.78922 -214.78922 -1.1207983 -0.098546799 1.4633664 -4.7272145 -214.78922 0 1957200 -214.7895 -214.7895 0.12666382 3.1470846 0.008390751 -2.7754838 -214.7895 0 1957300 -214.78951 -214.78951 -0.058023756 -0.082806415 -0.034023345 -0.057241507 -214.78951 0 1957400 -214.78951 -214.78951 0.0087561835 -0.02552495 0.049778101 0.0020153998 -214.78951 0 1957500 -214.78951 -214.78951 1.7279382e-05 8.4645112e-06 2.2478631e-05 2.0895004e-05 -214.78951 0 1957600 -214.78951 -214.78951 9.6735056e-08 3.4948352e-08 9.8574848e-08 1.5668197e-07 -214.78951 0 1957700 -214.78951 -214.78951 -8.4919999e-10 1.4837763e-08 -7.8021233e-09 -9.5832397e-09 -214.78951 0 1957786 -214.78951 -214.78951 -1.5395075e-09 -4.186775e-10 -4.3500138e-09 1.5016878e-10 -214.78951 0 Loop time of 31.9819 on 1 procs for 719 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 = -214.786549166 -214.789508566 -214.789508566 Force two-norm initial, final = 0.665566 1.56927e-11 Force max component initial, final = 0.612495 1.3555e-11 Final line search alpha, max atom move = 1 1.3555e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.117 | 29.117 | 29.117 | 0.0 | 91.04 Neigh | 1.1783 | 1.1783 | 1.1783 | 0.0 | 3.68 Comm | 0.44746 | 0.44746 | 0.44746 | 0.0 | 1.40 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.022573 | 0.022573 | 0.022573 | 0.0 | 0.07 Other | | 1.217 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75018 ave 75018 max 75018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75018 Ave neighs/atom = 646.707 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1957786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957786 -214.87139 -214.87139 -36.45399 66.926196 28.993693 -205.28186 -214.87139 0 1957800 -214.87394 -214.87394 9.9638373 18.471973 -4.4098261 15.829365 -214.87394 0 1957900 -214.87468 -214.87468 -0.77753223 -0.86380983 -0.38595011 -1.0828368 -214.87468 0 1958000 -214.87472 -214.87472 0.035551692 0.30932793 0.32240448 -0.52507733 -214.87472 0 1958100 -214.87473 -214.87473 0.012283409 -0.12082005 0.3535562 -0.19588593 -214.87473 0 1958200 -214.87473 -214.87473 -0.086600516 0.047517824 -0.16670209 -0.14061728 -214.87473 0 1958300 -214.87473 -214.87473 0.0010370252 0.0056996637 0.0040655458 -0.0066541339 -214.87473 0 1958400 -214.87473 -214.87473 0.013623971 0.010627512 0.010523127 0.019721274 -214.87473 0 1958500 -214.87473 -214.87473 0.0018396267 0.0013615034 0.0027449571 0.0014124197 -214.87473 0 1958600 -214.87473 -214.87473 2.363156e-05 0.00016314728 -0.00015286097 6.0608364e-05 -214.87473 0 1958631 -214.87473 -214.87473 -1.0251908e-05 -5.9856858e-06 -1.2224025e-05 -1.2546014e-05 -214.87473 0 Loop time of 37.7827 on 1 procs for 845 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 = -214.871392543 -214.87472876 -214.87472876 Force two-norm initial, final = 0.691522 8.37295e-08 Force max component initial, final = 0.639642 3.91018e-08 Final line search alpha, max atom move = 1 3.91018e-08 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.253 | 34.253 | 34.253 | 0.0 | 90.66 Neigh | 1.5086 | 1.5086 | 1.5086 | 0.0 | 3.99 Comm | 0.69643 | 0.69643 | 0.69643 | 0.0 | 1.84 Output | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.00 Modify | 0.0024903 | 0.0024903 | 0.0024903 | 0.0 | 0.01 Other | | 1.322 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75050 ave 75050 max 75050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75050 Ave neighs/atom = 646.983 Neighbor list builds = 122 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1958631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1958631 -214.95824 -214.95824 -36.96961 59.350974 35.944796 -206.2046 -214.95824 0 1958700 -214.96161 -214.96161 -1.0568174 -3.6550038 7.6266834 -7.1421317 -214.96161 0 1958800 -214.9617 -214.9617 -0.81386849 -0.90247827 1.0013677 -2.5404949 -214.9617 0 1958900 -214.96171 -214.96171 -0.10008411 -0.013178365 -0.059449102 -0.22762487 -214.96171 0 1959000 -214.96171 -214.96171 -0.41497882 -0.42685238 -0.26235352 -0.55573055 -214.96171 0 1959100 -214.96171 -214.96171 0.00066573289 0.0026043755 0.0017483882 -0.002355565 -214.96171 0 1959200 -214.96171 -214.96171 0.00052332065 0.0033994327 -0.0032117114 0.0013822406 -214.96171 0 1959300 -214.96171 -214.96171 5.6411891e-06 2.3862878e-05 -8.5957282e-06 1.656418e-06 -214.96171 0 1959400 -214.96171 -214.96171 -3.2392994e-07 9.9200935e-07 1.6484463e-06 -3.6122454e-06 -214.96171 0 1959443 -214.96171 -214.96171 -7.374488e-08 -1.5365513e-08 -1.2566442e-07 -8.020471e-08 -214.96171 0 Loop time of 36.0294 on 1 procs for 812 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 = -214.95823647 -214.961705549 -214.961705549 Force two-norm initial, final = 0.690807 4.69019e-10 Force max component initial, final = 0.642334 3.91336e-10 Final line search alpha, max atom move = 1 3.91336e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.972 | 32.972 | 32.972 | 0.0 | 91.51 Neigh | 1.0989 | 1.0989 | 1.0989 | 0.0 | 3.05 Comm | 0.65459 | 0.65459 | 0.65459 | 0.0 | 1.82 Output | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.00 Modify | 0.023069 | 0.023069 | 0.023069 | 0.0 | 0.06 Other | | 1.28 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1959443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959443 -215.04326 -215.04326 -36.172787 46.458006 43.838765 -198.81513 -215.04326 0 1959500 -215.04646 -215.04646 1.0090651 1.0157708 3.8120611 -1.8006365 -215.04646 0 1959600 -215.04657 -215.04657 0.83523506 1.2388218 0.33971181 0.92717152 -215.04657 0 1959700 -215.04658 -215.04658 0.16167498 0.088330255 0.12318761 0.27350708 -215.04658 0 1959800 -215.04658 -215.04658 0.11070971 -0.20210909 0.12113226 0.41310595 -215.04658 0 1959900 -215.04658 -215.04658 -0.0026679282 7.8959936e-05 -0.005406511 -0.0026762335 -215.04658 0 1960000 -215.04658 -215.04658 -0.00035014179 -0.00057079619 -0.00021100472 -0.00026862447 -215.04658 0 1960100 -215.04658 -215.04658 -2.2205055e-05 -8.2644776e-05 -4.2075771e-05 5.8105382e-05 -215.04658 0 1960200 -215.04658 -215.04658 -2.82707e-05 -2.4686212e-05 -3.14684e-05 -2.8657486e-05 -215.04658 0 1960300 -215.04658 -215.04658 8.537091e-09 1.5321234e-08 8.8203717e-09 1.4696673e-09 -215.04658 0 1960400 -215.04658 -215.04658 6.8620405e-10 1.7517739e-09 -1.4117277e-09 1.7185659e-09 -215.04658 0 1960500 -215.04658 -215.04658 1.5034996e-10 3.3221179e-10 -6.3674118e-11 1.825122e-10 -215.04658 0 1960528 -215.04658 -215.04658 -7.8403937e-10 2.5081592e-10 -1.4592716e-09 -1.1436624e-09 -215.04658 0 Loop time of 47.6577 on 1 procs for 1085 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 = -215.043261256 -215.046575975 -215.046575975 Force two-norm initial, final = 0.663171 5.84794e-12 Force max component initial, final = 0.619143 4.54296e-12 Final line search alpha, max atom move = 1 4.54296e-12 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.031 | 44.031 | 44.031 | 0.0 | 92.39 Neigh | 1.1204 | 1.1204 | 1.1204 | 0.0 | 2.35 Comm | 0.70757 | 0.70757 | 0.70757 | 0.0 | 1.48 Output | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.00 Modify | 0.043858 | 0.043858 | 0.043858 | 0.0 | 0.09 Other | | 1.754 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74842 ave 74842 max 74842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74842 Ave neighs/atom = 645.19 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1960528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960528 -215.12226 -215.12226 -32.76032 29.383473 53.145628 -180.81006 -215.12226 0 1960600 -215.12495 -215.12495 0.79779924 7.5746103 11.940361 -17.121574 -215.12495 0 1960700 -215.1251 -215.1251 -1.4529976 -0.13105285 -1.5693084 -2.6586317 -215.1251 0 1960800 -215.12511 -215.12511 -0.45282145 -0.47183998 -0.41131478 -0.47530959 -215.12511 0 1960900 -215.12511 -215.12511 0.13766593 0.17144102 0.074265179 0.16729157 -215.12511 0 1961000 -215.12511 -215.12511 -0.0085744778 -0.016425076 -0.015415684 0.0061173261 -215.12511 0 1961100 -215.12511 -215.12511 0.0043133576 0.0019167124 -0.017983328 0.029006688 -215.12511 0 1961200 -215.12511 -215.12511 0.00050525127 -0.00023057004 0.00044335022 0.0013029736 -215.12511 0 1961300 -215.12511 -215.12511 -7.7160133e-07 -5.1749792e-05 8.3396138e-05 -3.3961149e-05 -215.12511 0 1961400 -215.12511 -215.12511 2.0698288e-07 -6.1809431e-08 1.7390301e-07 5.0885506e-07 -215.12511 0 1961500 -215.12511 -215.12511 1.2027245e-08 -7.0195482e-09 1.0566826e-09 4.2044601e-08 -215.12511 0 1961516 -215.12511 -215.12511 2.6005947e-09 -9.8949836e-10 6.7238857e-09 2.0673969e-09 -215.12511 0 Loop time of 44.0025 on 1 procs for 988 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 = -215.122259771 -215.125110304 -215.125110304 Force two-norm initial, final = 0.605806 2.78229e-11 Force max component initial, final = 0.562925 2.09264e-11 Final line search alpha, max atom move = 1 2.09264e-11 Iterations, force evaluations = 988 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.415 | 39.415 | 39.415 | 0.0 | 89.57 Neigh | 1.6472 | 1.6472 | 1.6472 | 0.0 | 3.74 Comm | 0.87076 | 0.87076 | 0.87076 | 0.0 | 1.98 Output | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.00 Modify | 0.0028257 | 0.0028257 | 0.0028257 | 0.0 | 0.01 Other | | 2.067 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 143 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1961516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1961516 -215.19096 -215.19096 -27.995357 8.1177319 62.29549 -154.39929 -215.19096 0 1961600 -215.19301 -215.19301 -0.081108292 -0.26937496 2.7083541 -2.682304 -215.19301 0 1961700 -215.1931 -215.1931 0.63202755 0.2915194 1.7184803 -0.11391703 -215.1931 0 1961800 -215.19311 -215.19311 0.51822894 -0.14050933 1.6890761 0.0061200773 -215.19311 0 1961900 -215.19311 -215.19311 -0.085863008 -0.06740948 -0.072412294 -0.11776725 -215.19311 0 1962000 -215.19311 -215.19311 0.010181752 0.02457228 -0.027383025 0.033356 -215.19311 0 1962100 -215.19311 -215.19311 -0.00023404675 -6.2521602e-05 -0.00038096104 -0.0002586576 -215.19311 0 1962200 -215.19311 -215.19311 -3.6319156e-05 -5.2394243e-05 -5.2750607e-05 -3.8126188e-06 -215.19311 0 1962300 -215.19311 -215.19311 1.6927822e-07 2.5069691e-07 7.5206962e-08 1.8193078e-07 -215.19311 0 1962400 -215.19311 -215.19311 -1.480346e-08 -1.9514722e-08 7.5910571e-09 -3.2486714e-08 -215.19311 0 1962415 -215.19311 -215.19311 1.7604205e-09 1.1241926e-09 2.8098942e-09 1.3471747e-09 -215.19311 0 Loop time of 41.1396 on 1 procs for 899 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.190959868 -215.193110309 -215.193110309 Force two-norm initial, final = 0.529111 1.29644e-11 Force max component initial, final = 0.480588 8.74282e-12 Final line search alpha, max atom move = 1 8.74282e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.598 | 36.598 | 36.598 | 0.0 | 88.96 Neigh | 2.3691 | 2.3691 | 2.3691 | 0.0 | 5.76 Comm | 0.63912 | 0.63912 | 0.63912 | 0.0 | 1.55 Output | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.00 Modify | 0.0028191 | 0.0028191 | 0.0028191 | 0.0 | 0.01 Other | | 1.53 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 202 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1962415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1962415 -215.24563 -215.24563 -22.154612 -15.463649 70.592878 -121.59306 -215.24563 0 1962500 -215.24696 -215.24696 2.9017521 0.11610079 5.4244347 3.1647209 -215.24696 0 1962600 -215.247 -215.247 0.03036337 0.77512944 -0.81431972 0.13028039 -215.247 0 1962700 -215.247 -215.247 0.029544906 0.21376474 -0.027177335 -0.097952683 -215.247 0 1962800 -215.247 -215.247 -0.205495 -0.32235604 -0.14607486 -0.1480541 -215.247 0 1962900 -215.247 -215.247 -0.00048356915 0.0017705723 -0.0029777488 -0.00024353103 -215.247 0 1963000 -215.247 -215.247 -0.00025341704 0.00043422506 -0.0023228084 0.0011283322 -215.247 0 1963100 -215.247 -215.247 -6.3422564e-06 -1.5490881e-05 1.963587e-06 -5.4994753e-06 -215.247 0 1963200 -215.247 -215.247 -4.5065411e-07 -5.7054188e-07 -6.6454391e-07 -1.1687655e-07 -215.247 0 1963294 -215.247 -215.247 4.9432042e-10 9.18087e-10 1.519515e-10 4.1292276e-10 -215.247 0 Loop time of 38.2471 on 1 procs for 879 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 = -215.245625143 -215.247004734 -215.247004734 Force two-norm initial, final = 0.44783 6.89808e-12 Force max component initial, final = 0.378403 2.85684e-12 Final line search alpha, max atom move = 1 2.85684e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.174 | 35.174 | 35.174 | 0.0 | 91.96 Neigh | 0.71269 | 0.71269 | 0.71269 | 0.0 | 1.86 Comm | 0.93246 | 0.93246 | 0.93246 | 0.0 | 2.44 Output | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.00 Modify | 0.022945 | 0.022945 | 0.022945 | 0.0 | 0.06 Other | | 1.405 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75006 ave 75006 max 75006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75006 Ave neighs/atom = 646.603 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1963294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963294 -215.28375 -215.28375 -15.503399 -40.388314 77.922578 -84.044462 -215.28375 0 1963300 -215.28421 -215.28421 -15.876423 -6.1041515 -12.529114 -28.996004 -215.28421 0 1963400 -215.28446 -215.28446 -2.7905633 -3.1104283 -5.1679718 -0.093289653 -215.28446 0 1963500 -215.28446 -215.28446 -0.20937447 -0.30545814 -0.19856626 -0.12409901 -215.28446 0 1963600 -215.28446 -215.28446 -0.13757923 -0.57859026 -0.28309832 0.44895089 -215.28446 0 1963700 -215.28446 -215.28446 0.0023129075 0.0092179027 0.0056414073 -0.0079205875 -215.28446 0 1963800 -215.28446 -215.28446 0.0006536617 0.00076372814 0.00059729984 0.00059995714 -215.28446 0 1963900 -215.28446 -215.28446 0.0022051332 0.00070598254 0.0030922363 0.0028171808 -215.28446 0 1964000 -215.28446 -215.28446 -1.6461359e-06 -2.8023982e-06 -7.610081e-07 -1.3750015e-06 -215.28446 0 1964100 -215.28446 -215.28446 -3.5949259e-08 -5.1280059e-08 -2.6783106e-08 -2.9784613e-08 -215.28446 0 1964200 -215.28446 -215.28446 5.0001739e-10 5.775672e-09 -8.66021e-10 -3.4095988e-09 -215.28446 0 1964300 -215.28446 -215.28446 2.4953156e-11 -6.8872936e-10 -6.2978917e-11 8.2656775e-10 -215.28446 0 1964358 -215.28446 -215.28446 -1.2574154e-10 -1.348658e-09 3.1628013e-10 6.5515326e-10 -215.28446 0 Loop time of 46.1206 on 1 procs for 1064 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 = -215.283754629 -215.28446459 -215.28446459 Force two-norm initial, final = 0.382481 4.84783e-12 Force max component initial, final = 0.261513 4.19678e-12 Final line search alpha, max atom move = 1 4.19678e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.742 | 42.742 | 42.742 | 0.0 | 92.68 Neigh | 0.81389 | 0.81389 | 0.81389 | 0.0 | 1.76 Comm | 0.70041 | 0.70041 | 0.70041 | 0.0 | 1.52 Output | 0.016973 | 0.016973 | 0.016973 | 0.0 | 0.04 Modify | 0.0029995 | 0.0029995 | 0.0029995 | 0.0 | 0.01 Other | | 1.844 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75042 ave 75042 max 75042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75042 Ave neighs/atom = 646.914 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1964358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964358 -215.30465 -215.30465 -8.3559264 -62.753386 83.23404 -45.548433 -215.30465 0 1964400 -215.3049 -215.3049 1.5405006 8.041778 -0.2774548 -3.1428213 -215.3049 0 1964500 -215.30492 -215.30492 -1.2574328 -0.22309287 -1.6122322 -1.9369733 -215.30492 0 1964600 -215.30492 -215.30492 0.31009103 0.40142151 0.53333768 -0.0044860861 -215.30492 0 1964700 -215.30492 -215.30492 -0.014251893 0.26584533 -0.08919922 -0.21940179 -215.30492 0 1964800 -215.30492 -215.30492 0.024734917 0.033829049 -0.008023914 0.048399615 -215.30492 0 1964900 -215.30492 -215.30492 -0.0040642626 -0.016547685 -0.0056731117 0.010028009 -215.30492 0 1965000 -215.30492 -215.30492 -0.0039439492 -0.0068919104 0.00017113946 -0.0051110767 -215.30492 0 1965100 -215.30492 -215.30492 3.6108884e-05 0.00014706349 -4.5330017e-05 6.5931831e-06 -215.30492 0 1965127 -215.30492 -215.30492 -2.3914191e-05 -3.8251407e-05 -3.9076665e-05 5.5855003e-06 -215.30492 0 Loop time of 33.9046 on 1 procs for 769 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 = -215.304647213 -215.304924994 -215.304924994 Force two-norm initial, final = 0.355379 5.04077e-07 Force max component initial, final = 0.258966 1.21528e-07 Final line search alpha, max atom move = 1 1.21528e-07 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.94 | 30.94 | 30.94 | 0.0 | 91.26 Neigh | 1.0977 | 1.0977 | 1.0977 | 0.0 | 3.24 Comm | 0.56658 | 0.56658 | 0.56658 | 0.0 | 1.67 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.00 Modify | 0.0022168 | 0.0022168 | 0.0022168 | 0.0 | 0.01 Other | | 1.298 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 79 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1965127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1965127 -215.3095 -215.3095 -2.0890629 -81.286923 85.524993 -10.505258 -215.3095 0 1965200 -215.30961 -215.30961 0.18721038 0.017303724 -0.016031073 0.56035848 -215.30961 0 1965300 -215.30961 -215.30961 0.021593788 0.035685442 0.09309741 -0.064001488 -215.30961 0 1965400 -215.30961 -215.30961 0.077728246 0.30212902 -0.1994055 0.13046122 -215.30961 0 1965500 -215.30961 -215.30961 -0.019637667 -0.017417714 -0.020770481 -0.020724806 -215.30961 0 1965600 -215.30961 -215.30961 0.00013422722 0.0014683022 -0.0016906619 0.00062504137 -215.30961 0 1965700 -215.30961 -215.30961 4.1976136e-08 2.3517006e-07 -1.0566582e-07 -3.5758286e-09 -215.30961 0 1965800 -215.30961 -215.30961 -6.4235022e-09 -2.3885632e-08 -5.1803814e-08 5.6418939e-08 -215.30961 0 1965900 -215.30961 -215.30961 -5.5056847e-10 1.0610038e-08 -8.7864639e-10 -1.1383097e-08 -215.30961 0 1965982 -215.30961 -215.30961 -4.0629422e-10 -5.0816731e-10 -6.2417123e-10 -8.6544113e-11 -215.30961 0 Loop time of 36.552 on 1 procs for 855 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 = -215.309498868 -215.309614999 -215.309614999 Force two-norm initial, final = 0.368665 3.83939e-12 Force max component initial, final = 0.26608 1.94111e-12 Final line search alpha, max atom move = 1 1.94111e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.3 | 34.3 | 34.3 | 0.0 | 93.84 Neigh | 0.14576 | 0.14576 | 0.14576 | 0.0 | 0.40 Comm | 0.41534 | 0.41534 | 0.41534 | 0.0 | 1.14 Output | 0.022169 | 0.022169 | 0.022169 | 0.0 | 0.06 Modify | 0.022788 | 0.022788 | 0.022788 | 0.0 | 0.06 Other | | 1.646 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 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 : 1965982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1965982 -215.30118 -215.30118 3.8809608 -91.787735 84.329528 19.10109 -215.30118 0 1966000 -215.30131 -215.30131 -0.26521747 -0.73228698 -0.38443081 0.32106539 -215.30131 0 1966100 -215.30132 -215.30132 0.024509773 0.16266828 0.07467221 -0.16381118 -215.30132 0 1966200 -215.30132 -215.30132 0.047903379 0.032252759 0.19097763 -0.079520251 -215.30132 0 1966300 -215.30132 -215.30132 0.030019886 0.019794793 0.18027632 -0.11001146 -215.30132 0 1966400 -215.30132 -215.30132 -0.006903958 -0.019220152 -0.065428151 0.063936429 -215.30132 0 1966500 -215.30132 -215.30132 -6.3639435e-05 0.00020001808 -0.00012786338 -0.000263073 -215.30132 0 1966600 -215.30132 -215.30132 -5.225843e-05 -0.00019054947 0.00043099937 -0.00039722519 -215.30132 0 1966700 -215.30132 -215.30132 1.4370699e-06 2.5684823e-05 2.0951327e-05 -4.232494e-05 -215.30132 0 1966729 -215.30132 -215.30132 -5.918507e-07 -1.1334583e-06 -1.3630428e-07 -5.0578952e-07 -215.30132 0 Loop time of 32.2784 on 1 procs for 747 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 = -215.301176837 -215.301322439 -215.301322439 Force two-norm initial, final = 0.392557 5.60245e-09 Force max component initial, final = 0.285561 3.52783e-09 Final line search alpha, max atom move = 1 3.52783e-09 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.136 | 30.136 | 30.136 | 0.0 | 93.36 Neigh | 0.28163 | 0.28163 | 0.28163 | 0.0 | 0.87 Comm | 0.50216 | 0.50216 | 0.50216 | 0.0 | 1.56 Output | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.00 Modify | 0.01842 | 0.01842 | 0.01842 | 0.0 | 0.06 Other | | 1.34 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74458 ave 74458 max 74458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74458 Ave neighs/atom = 641.879 Neighbor list builds = 24 Dangerous builds = 15 All done Total wall time: 22:51:42 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.55994 5.55994 5.55994 Created orthogonal box = (0 0 0) to (6.80951 3.93147 186.182) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.07934 7.86294 9.6301 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 = 18.8661 ghost atom cutoff = 18.8661 binsize = 9.43305, bins = 1 1 20 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) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -214.64428 -214.64428 279.93061 -372.85014 -372.85014 1585.4921 -214.64428 0 100 -214.88513 -214.88513 14.195147 12.284388 22.287025 8.0140293 -214.88513 0 200 -214.88905 -214.88905 -11.394993 -1.4807348 -24.70137 -8.0028733 -214.88905 0 300 -214.93499 -214.93499 -317.0426 -282.43787 -489.52682 -179.16311 -214.93499 0 400 -215.20918 -215.20918 -17.639179 111.82866 -80.101712 -84.644485 -215.20918 0 500 -215.26992 -215.26992 155.1823 261.39986 -108.30115 312.44819 -215.26992 0 600 -215.2933 -215.2933 2.3353644 33.817798 -3.5434664 -23.268239 -215.2933 0 700 -215.29963 -215.29963 -10.59937 -27.217149 13.189994 -17.770955 -215.29963 0 800 -215.30195 -215.30195 -17.34662 -54.094899 -27.027775 29.082815 -215.30195 0 900 -215.30711 -215.30711 -68.31777 -68.530855 -89.254524 -47.16793 -215.30711 0 1000 -215.31108 -215.31108 11.755577 22.326297 43.55698 -30.616546 -215.31108 0 1100 -215.31305 -215.31305 -12.251974 12.804377 -21.351483 -28.208815 -215.31305 0 1200 -215.31509 -215.31509 22.748009 -24.254736 52.959634 39.539129 -215.31509 0 1300 -215.31633 -215.31633 -5.5240356 4.5972297 -17.298214 -3.8711227 -215.31633 0 1400 -215.31664 -215.31664 0.23595436 -4.332762 -0.8159084 5.8565334 -215.31664 0 1500 -215.31688 -215.31688 -1.4608664 -1.3486538 -0.39285149 -2.6410938 -215.31688 0 1600 -215.3169 -215.3169 0.15645206 1.2891587 3.9241432 -4.7439458 -215.3169 0 1700 -215.31695 -215.31695 -0.33369244 0.12679558 -1.2374983 0.10962539 -215.31695 0 1800 -215.31696 -215.31696 1.1129243 0.13893289 2.5976782 0.60216187 -215.31696 0 1900 -215.31697 -215.31697 -0.6757514 -0.66011457 -1.7144851 0.34734549 -215.31697 0 2000 -215.31698 -215.31698 -0.036320428 -0.32689272 -0.30919271 0.52712414 -215.31698 0 2100 -215.31698 -215.31698 0.40082697 0.86118525 0.31503097 0.026264688 -215.31698 0 2200 -215.31699 -215.31699 0.22500314 -0.18966936 -0.36583017 1.230509 -215.31699 0 2300 -215.31699 -215.31699 -0.037106996 0.048431971 -0.11872228 -0.041030681 -215.31699 0 2400 -215.31699 -215.31699 -0.13330881 -0.31810177 -0.43005223 0.34822758 -215.31699 0 2500 -215.31699 -215.31699 0.060976622 -0.0028958608 0.008030622 0.17779511 -215.31699 0 2600 -215.31699 -215.31699 -0.1213301 -0.20481513 0.058788233 -0.21796339 -215.31699 0 2700 -215.31699 -215.31699 -0.036514649 0.045362227 -0.03828694 -0.11661923 -215.31699 0 2800 -215.31699 -215.31699 -0.015139384 0.04252082 -0.024501244 -0.063437728 -215.31699 0 2900 -215.31699 -215.31699 0.001636662 0.031078321 -0.054668509 0.028500174 -215.31699 0 3000 -215.31699 -215.31699 -0.0022311249 0.015184254 -0.0068501777 -0.015027451 -215.31699 0 3100 -215.31699 -215.31699 0.00040371082 1.3711019e-05 0.00084730976 0.00035011167 -215.31699 0 3200 -215.31699 -215.31699 4.0196214e-05 5.6184972e-05 2.5650416e-05 3.8753254e-05 -215.31699 0 3298 -215.31699 -215.31699 -0.00015937701 -0.0002938675 -5.0545516e-05 -0.00013371801 -215.31699 0 Loop time of 148.986 on 1 procs for 3298 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.644278037 -215.316990371 -215.316990371 Force two-norm initial, final = 5.42087 1.22293e-06 Force max component initial, final = 4.93244 9.17171e-07 Final line search alpha, max atom move = 1 9.17171e-07 Iterations, force evaluations = 3298 6594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.27 | 124.27 | 124.27 | 0.0 | 83.41 Neigh | 16.188 | 16.188 | 16.188 | 0.0 | 10.87 Comm | 3.4066 | 3.4066 | 3.4066 | 0.0 | 2.29 Output | 0.0018957 | 0.0018957 | 0.0018957 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.122 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73282 ave 73282 max 73282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73282 Ave neighs/atom = 631.741 Neighbor list builds = 1428 Dangerous builds = 952 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3298 -214.63376 -214.63376 283.00548 408.99996 -1144.1808 1584.1973 -214.63376 0 3300 -214.66074 -214.66074 266.1328 232.928 451.9175 113.55291 -214.66074 0 3400 -215.18815 -215.18815 -11.331373 40.531977 -119.06502 44.538922 -215.18815 0 3500 -215.23221 -215.23221 -17.241895 68.72687 -33.764623 -86.687931 -215.23221 0 3600 -215.29103 -215.29103 -8.1825149 -0.053657718 -80.340784 55.846897 -215.29103 0 3700 -215.30652 -215.30652 -4.9278179 -5.8166927 -19.250848 10.284087 -215.30652 0 3800 -215.30819 -215.30819 4.7827091 11.170726 -3.6521764 6.8295777 -215.30819 0 3900 -215.30866 -215.30866 -7.0681122 2.298177 -4.9066588 -18.595855 -215.30866 0 4000 -215.30919 -215.30919 2.2672332 5.0483048 -1.0324576 2.7858523 -215.30919 0 4100 -215.30937 -215.30937 -1.7332977 -3.5774372 -0.69821374 -0.92424225 -215.30937 0 4200 -215.30952 -215.30952 -4.8850643 -3.9998775 -4.9768572 -5.6784583 -215.30952 0 4300 -215.30969 -215.30969 0.34950936 -4.3385655 3.6880132 1.6990804 -215.30969 0 4400 -215.30975 -215.30975 -0.54141746 -1.8315888 1.5224653 -1.3151288 -215.30975 0 4500 -215.30977 -215.30977 0.83669394 0.33890915 0.82308241 1.3480903 -215.30977 0 4600 -215.30978 -215.30978 0.32360688 0.11397766 0.37352972 0.48331326 -215.30978 0 4700 -215.30979 -215.30979 -0.81925738 0.38576438 -1.8638682 -0.97966832 -215.30979 0 4800 -215.30982 -215.30982 -0.30570581 -0.05054331 1.1827628 -2.049337 -215.30982 0 4900 -215.30982 -215.30982 1.2235886 0.47765511 2.6796814 0.51342934 -215.30982 0 5000 -215.30983 -215.30983 -0.35429358 -0.79439023 0.21597886 -0.48446937 -215.30983 0 5100 -215.30983 -215.30983 -0.38940724 -0.064374854 -0.66805053 -0.43579634 -215.30983 0 5200 -215.30983 -215.30983 -0.071491474 0.14127505 -0.049003061 -0.30674641 -215.30983 0 5300 -215.30983 -215.30983 -0.057802698 -0.29792319 0.019067856 0.10544724 -215.30983 0 5400 -215.30983 -215.30983 0.048612097 0.061815489 0.064324422 0.01969638 -215.30983 0 5500 -215.30983 -215.30983 0.00047568915 -0.0005823755 0.00059976835 0.0014096746 -215.30983 0 5600 -215.30983 -215.30983 0.0047834827 0.0074961724 0.005174781 0.0016794947 -215.30983 0 5700 -215.30983 -215.30983 0.0002275467 0.00053601751 0.00032375032 -0.00017712773 -215.30983 0 5800 -215.30983 -215.30983 -9.22479e-05 -0.000854502 0.0020226324 -0.0014448741 -215.30983 0 5900 -215.30983 -215.30983 -0.00015200958 -0.000132699 -0.0001426091 -0.00018072063 -215.30983 0 5931 -215.30983 -215.30983 1.8138117e-06 8.4881873e-07 2.7061132e-06 1.8865033e-06 -215.30983 0 Loop time of 114.961 on 1 procs for 2633 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.633760452 -215.30983187 -215.30983187 Force two-norm initial, final = 6.39062 2.08464e-07 Force max component initial, final = 4.92849 4.55711e-08 Final line search alpha, max atom move = 1 4.55711e-08 Iterations, force evaluations = 2633 5266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.024 | 99.024 | 99.024 | 0.0 | 86.14 Neigh | 8.8509 | 8.8509 | 8.8509 | 0.0 | 7.70 Comm | 2.5413 | 2.5413 | 2.5413 | 0.0 | 2.21 Output | 0.017964 | 0.017964 | 0.017964 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.526 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 778 Dangerous builds = 495 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5931 -215.30965 -215.30965 0.080035873 -14.157948 13.989697 0.40835866 -215.30965 0 6000 -215.30965 -215.30965 0.021069953 0.029168735 0.012097083 0.021944041 -215.30965 0 6100 -215.30965 -215.30965 0.0079099911 0.036682487 -0.015372843 0.0024203294 -215.30965 0 6200 -215.30965 -215.30965 0.0017688623 0.0026014972 0.00075187018 0.0019532195 -215.30965 0 6300 -215.30965 -215.30965 4.9500981e-06 0.00052483438 -0.00080794826 0.00029796417 -215.30965 0 6400 -215.30965 -215.30965 -2.1657366e-06 -2.8004918e-06 -1.8570044e-06 -1.8397135e-06 -215.30965 0 6414 -215.30965 -215.30965 -7.6803103e-09 -1.22903e-08 -8.4025757e-09 -2.3480555e-09 -215.30965 0 Loop time of 19.3166 on 1 procs for 483 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.309649035 -215.309652018 -215.309652018 Force two-norm initial, final = 0.0619437 9.04924e-11 Force max component initial, final = 0.0440467 3.82388e-11 Final line search alpha, max atom move = 1 3.82388e-11 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.176 | 18.176 | 18.176 | 0.0 | 94.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3461 | 0.3461 | 0.3461 | 0.0 | 1.79 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.017482 | 0.017482 | 0.017482 | 0.0 | 0.09 Other | | 0.7762 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6414 -215.30912 -215.30912 0.23054176 -14.452219 13.947196 1.1966484 -215.30912 0 6500 -215.30912 -215.30912 -0.02633731 -0.028697141 -0.0026007151 -0.047714074 -215.30912 0 6600 -215.30912 -215.30912 -4.7324075e-05 -0.00032797476 8.0165308e-05 0.00010583723 -215.30912 0 6700 -215.30912 -215.30912 -4.6866862e-05 -0.00017518418 -0.00012142964 0.00015601324 -215.30912 0 6800 -215.30912 -215.30912 1.0965683e-05 9.3170579e-06 1.2709701e-05 1.0870292e-05 -215.30912 0 6900 -215.30912 -215.30912 -2.5593999e-09 -1.3241246e-08 1.4055274e-07 -1.3498969e-07 -215.30912 0 7000 -215.30912 -215.30912 1.5658584e-07 1.2447832e-07 2.1059441e-07 1.3468479e-07 -215.30912 0 7100 -215.30912 -215.30912 4.2456328e-09 -6.8488838e-09 -5.3062978e-09 2.489208e-08 -215.30912 0 7111 -215.30912 -215.30912 2.2766579e-08 -2.1740424e-08 2.4006538e-08 6.6033622e-08 -215.30912 0 Loop time of 27.9073 on 1 procs for 697 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.309119142 -215.309122275 -215.309122275 Force two-norm initial, final = 0.0626081 2.2937e-10 Force max component initial, final = 0.0449623 2.05437e-10 Final line search alpha, max atom move = 1 2.05437e-10 Iterations, force evaluations = 697 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.589 | 26.589 | 26.589 | 0.0 | 95.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3246 | 0.3246 | 0.3246 | 0.0 | 1.16 Output | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.00 Modify | 0.0018089 | 0.0018089 | 0.0018089 | 0.0 | 0.01 Other | | 0.9916 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7111 -215.30825 -215.30825 0.37472021 -14.716171 13.889742 1.9505904 -215.30825 0 7200 -215.30826 -215.30826 -0.015649128 -0.017536921 0.0090213884 -0.038431852 -215.30826 0 7300 -215.30826 -215.30826 -0.030846916 -0.0078619156 -0.092895109 0.0082162766 -215.30826 0 7400 -215.30826 -215.30826 -0.00043224128 -0.00056880174 0.00031994677 -0.0010478689 -215.30826 0 7500 -215.30826 -215.30826 -3.8647412e-06 0.0001623451 -0.00017170507 -2.2342548e-06 -215.30826 0 7517 -215.30826 -215.30826 6.6572967e-05 4.3011218e-05 9.1440392e-05 6.5267292e-05 -215.30826 0 Loop time of 16.2601 on 1 procs for 406 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.308254482 -215.308257856 -215.308257856 Force two-norm initial, final = 0.0632679 3.75161e-07 Force max component initial, final = 0.0457835 2.84463e-07 Final line search alpha, max atom move = 1 2.84463e-07 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.394 | 15.394 | 15.394 | 0.0 | 94.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20342 | 0.20342 | 0.20342 | 0.0 | 1.25 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.01 Other | | 0.6613 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 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 : 7517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7517 -215.30707 -215.30707 0.51237791 -14.949426 13.817532 2.6690283 -215.30707 0 7600 -215.30707 -215.30707 0.02147354 0.047381811 0.0049737312 0.012065079 -215.30707 0 7700 -215.30707 -215.30707 -0.0041670575 -0.0096226757 0.0051972805 -0.0080757772 -215.30707 0 7800 -215.30707 -215.30707 0.00090503642 -0.0015290819 -0.0013455405 0.0055897317 -215.30707 0 7900 -215.30707 -215.30707 0.00013468186 0.00013590944 0.0001357808 0.00013235532 -215.30707 0 7994 -215.30707 -215.30707 -2.1716272e-09 2.7335864e-09 -9.2754506e-09 2.6982422e-11 -215.30707 0 Loop time of 19.1171 on 1 procs for 477 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.30707089 -215.30707458 -215.30707458 Force two-norm initial, final = 0.0639065 5.00882e-11 Force max component initial, final = 0.0465093 2.88552e-11 Final line search alpha, max atom move = 1 2.88552e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.02 | 18.02 | 18.02 | 0.0 | 94.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30854 | 0.30854 | 0.30854 | 0.0 | 1.61 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.0011933 | 0.0011933 | 0.0011933 | 0.0 | 0.01 Other | | 0.7871 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74658 ave 74658 max 74658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74658 Ave neighs/atom = 643.603 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 : 7994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7994 -215.30559 -215.30559 0.78434997 -14.866289 13.730441 3.4888982 -215.30559 0 8000 -215.30559 -215.30559 0.074245825 1.2918295 -0.19358246 -0.8755096 -215.30559 0 8100 -215.30559 -215.30559 -0.077429784 -0.16431263 -0.066621136 -0.0013555879 -215.30559 0 8200 -215.30559 -215.30559 0.00080293759 -0.0020762498 0.0055191536 -0.0010340911 -215.30559 0 8300 -215.30559 -215.30559 0.00061823035 0.0010781342 -7.7489701e-05 0.00085404655 -215.30559 0 8400 -215.30559 -215.30559 -5.1715171e-07 -5.415501e-06 4.5292058e-06 -6.6515984e-07 -215.30559 0 8500 -215.30559 -215.30559 -4.3882303e-08 -6.8280715e-08 2.9254188e-08 -9.2620382e-08 -215.30559 0 8534 -215.30559 -215.30559 -8.9939439e-09 1.472688e-08 -1.5843574e-08 -2.5865138e-08 -215.30559 0 Loop time of 21.712 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 = -215.30558506 -215.305589111 -215.305589111 Force two-norm initial, final = 0.0639345 1.05295e-10 Force max component initial, final = 0.0462508 8.04691e-11 Final line search alpha, max atom move = 1 8.04691e-11 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.38 | 20.38 | 20.38 | 0.0 | 93.87 Neigh | 0.060675 | 0.060675 | 0.060675 | 0.0 | 0.28 Comm | 0.34139 | 0.34139 | 0.34139 | 0.0 | 1.57 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.00 Modify | 0.0013936 | 0.0013936 | 0.0013936 | 0.0 | 0.01 Other | | 0.9281 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74434 ave 74434 max 74434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74434 Ave neighs/atom = 641.672 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8534 -215.30381 -215.30381 0.76491618 -15.326636 13.628651 3.9927339 -215.30381 0 8600 -215.30382 -215.30382 0.066720255 0.0068541422 0.16005249 0.033254139 -215.30382 0 8700 -215.30382 -215.30382 0.0046015711 0.0051938258 -0.0049051026 0.01351599 -215.30382 0 8800 -215.30382 -215.30382 0.0032740248 -0.004928178 0.020499988 -0.005749735 -215.30382 0 8900 -215.30382 -215.30382 -0.00050709245 -0.00058795963 -0.00063511237 -0.00029820536 -215.30382 0 8913 -215.30382 -215.30382 0.00028594727 0.00038512586 0.00043295503 3.9760909e-05 -215.30382 0 Loop time of 15.2369 on 1 procs for 379 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.303814541 -215.30381903 -215.30381903 Force two-norm initial, final = 0.0650676 1.84262e-06 Force max component initial, final = 0.0476832 1.3469e-06 Final line search alpha, max atom move = 1 1.3469e-06 Iterations, force evaluations = 379 757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.402 | 14.402 | 14.402 | 0.0 | 94.52 Neigh | 0.048503 | 0.048503 | 0.048503 | 0.0 | 0.32 Comm | 0.23351 | 0.23351 | 0.23351 | 0.0 | 1.53 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.01 Other | | 0.5514 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74450 ave 74450 max 74450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74450 Ave neighs/atom = 641.81 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 : 8913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8913 -215.30178 -215.30178 0.88181895 -15.466563 13.513293 4.5987268 -215.30178 0 9000 -215.30178 -215.30178 -0.036686715 0.045602067 -0.011478692 -0.14418352 -215.30178 0 9100 -215.30178 -215.30178 -0.0070262839 -0.017689939 0.013519036 -0.016907948 -215.30178 0 9200 -215.30178 -215.30178 -0.001019588 -0.0026421197 -0.0014413678 0.0010247235 -215.30178 0 9300 -215.30178 -215.30178 -2.94811e-07 -2.7081952e-06 -1.7549388e-06 3.5787011e-06 -215.30178 0 9400 -215.30178 -215.30178 -8.75926e-08 -6.6614394e-08 -1.4604988e-07 -5.0113526e-08 -215.30178 0 9446 -215.30178 -215.30178 -5.9273884e-09 -3.2626034e-09 -6.6723437e-09 -7.8472181e-09 -215.30178 0 Loop time of 21.3832 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 = -215.301775414 -215.301780359 -215.301780359 Force two-norm initial, final = 0.0655589 4.19988e-11 Force max component initial, final = 0.0481188 2.44136e-11 Final line search alpha, max atom move = 1 2.44136e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.015 | 20.015 | 20.015 | 0.0 | 93.60 Neigh | 0.068827 | 0.068827 | 0.068827 | 0.0 | 0.32 Comm | 0.41754 | 0.41754 | 0.41754 | 0.0 | 1.95 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 0.01 Other | | 0.8804 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74466 ave 74466 max 74466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74466 Ave neighs/atom = 641.948 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9446 -215.29949 -215.29949 1.0838916 -15.322394 13.398183 5.1758866 -215.29949 0 9500 -215.29949 -215.29949 -0.064191521 -0.070663405 -0.10487488 -0.017036274 -215.29949 0 9600 -215.29949 -215.29949 -0.0040658882 -0.0020863124 0.00097177811 -0.01108313 -215.29949 0 9700 -215.29949 -215.29949 -0.00012651697 -0.00016044436 -0.00022575398 6.6474243e-06 -215.29949 0 9800 -215.29949 -215.29949 -7.9151746e-09 -1.1494675e-09 -8.5589645e-08 6.2993588e-08 -215.29949 0 9873 -215.29949 -215.29949 -1.0270087e-08 1.2665232e-08 3.6499794e-09 -4.7125473e-08 -215.29949 0 Loop time of 17.2108 on 1 procs for 427 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 = -215.299486177 -215.299491555 -215.299491555 Force two-norm initial, final = 0.0654388 5.47134e-10 Force max component initial, final = 0.0476705 1.46614e-10 Final line search alpha, max atom move = 0.5 7.33069e-11 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.225 | 16.225 | 16.225 | 0.0 | 94.27 Neigh | 0.073038 | 0.073038 | 0.073038 | 0.0 | 0.42 Comm | 0.22708 | 0.22708 | 0.22708 | 0.0 | 1.32 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.01 Other | | 0.6841 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74626 ave 74626 max 74626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74626 Ave neighs/atom = 643.328 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 : 9873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9873 -215.29696 -215.29696 1.0912646 -15.65877 13.239157 5.6934069 -215.29696 0 9900 -215.29697 -215.29697 0.064047947 -0.22849306 0.076164695 0.3444722 -215.29697 0 10000 -215.29697 -215.29697 -0.0091054827 0.1215938 -0.070615986 -0.078294261 -215.29697 0 10100 -215.29697 -215.29697 -0.0010388707 -0.044760759 -0.0078566088 0.049500756 -215.29697 0 10200 -215.29697 -215.29697 0.021008605 0.051297628 0.062739898 -0.05101171 -215.29697 0 10300 -215.29697 -215.29697 0.0004421811 0.0043398143 -0.0048526483 0.0018393774 -215.29697 0 10400 -215.29697 -215.29697 -0.0001970021 -0.00014966892 -0.00028111798 -0.00016021941 -215.29697 0 10500 -215.29697 -215.29697 7.3927371e-08 3.2637302e-08 -4.9106662e-08 2.3825147e-07 -215.29697 0 10512 -215.29697 -215.29697 -1.1192627e-08 -2.4733409e-07 1.5614003e-07 5.7616181e-08 -215.29697 0 Loop time of 25.7833 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 = -215.296963413 -215.296969313 -215.296969313 Force two-norm initial, final = 0.066326 9.30568e-10 Force max component initial, final = 0.0487173 7.6956e-10 Final line search alpha, max atom move = 1 7.6956e-10 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.077 | 24.077 | 24.077 | 0.0 | 93.38 Neigh | 0.11745 | 0.11745 | 0.11745 | 0.0 | 0.46 Comm | 0.50368 | 0.50368 | 0.50368 | 0.0 | 1.95 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.00 Modify | 0.0016999 | 0.0016999 | 0.0016999 | 0.0 | 0.01 Other | | 1.083 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74458 ave 74458 max 74458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74458 Ave neighs/atom = 641.879 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 : 10512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10512 -215.29423 -215.29423 0.80621669 -16.478736 13.035861 5.8615248 -215.29423 0 10600 -215.29423 -215.29423 -0.0017357888 -0.0025274016 -0.0095456713 0.0068657064 -215.29423 0 10700 -215.29423 -215.29423 -0.00644791 -0.0086342258 -0.010474162 -0.00023534256 -215.29423 0 10720 -215.29423 -215.29423 0.00028067337 0.0015149392 -0.0051039258 0.0044310067 -215.29423 0 Loop time of 8.44 on 1 procs for 208 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.294226161 -215.294232536 -215.294232536 Force two-norm initial, final = 0.067998 2.259e-05 Force max component initial, final = 0.0512687 1.58785e-05 Final line search alpha, max atom move = 1 1.58785e-05 Iterations, force evaluations = 208 415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9289 | 7.9289 | 7.9289 | 0.0 | 93.94 Neigh | 0.052296 | 0.052296 | 0.052296 | 0.0 | 0.62 Comm | 0.044142 | 0.044142 | 0.044142 | 0.0 | 0.52 Output | 0.016492 | 0.016492 | 0.016492 | 0.0 | 0.20 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.01 Other | | 0.3976 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74226 ave 74226 max 74226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74226 Ave neighs/atom = 639.879 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 : 10720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10720 -215.29129 -215.29129 1.3614811 -15.477225 12.922226 6.6394425 -215.29129 0 10800 -215.2913 -215.2913 0.00012333503 -0.012200841 -0.021876874 0.03444772 -215.2913 0 10900 -215.2913 -215.2913 0.0036269912 0.095041258 -0.0076065185 -0.076553766 -215.2913 0 11000 -215.2913 -215.2913 -0.029547661 -0.021068706 -0.0208465 -0.046727777 -215.2913 0 11100 -215.2913 -215.2913 0.0010198679 -0.00056591165 -0.00028689875 0.003912414 -215.2913 0 11200 -215.2913 -215.2913 -1.1462691e-06 -1.252882e-06 -1.1490962e-06 -1.0368291e-06 -215.2913 0 11300 -215.2913 -215.2913 -1.3726513e-07 -1.4248855e-07 -1.5186268e-07 -1.1744416e-07 -215.2913 0 11326 -215.2913 -215.2913 -3.583046e-08 -4.7638167e-08 -4.4694187e-08 -1.5159026e-08 -215.2913 0 Loop time of 24.3437 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.291294243 -215.291301037 -215.291301037 Force two-norm initial, final = 0.0662004 2.11337e-10 Force max component initial, final = 0.048153 1.48224e-10 Final line search alpha, max atom move = 1 1.48224e-10 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.733 | 22.733 | 22.733 | 0.0 | 93.38 Neigh | 0.076639 | 0.076639 | 0.076639 | 0.0 | 0.31 Comm | 0.29977 | 0.29977 | 0.29977 | 0.0 | 1.23 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.00 Modify | 0.0016112 | 0.0016112 | 0.0016112 | 0.0 | 0.01 Other | | 1.232 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 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 : 11326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11326 -215.28818 -215.28818 1.1552919 -15.965248 12.72886 6.7022636 -215.28818 0 11400 -215.28819 -215.28819 0.13660153 0.52050684 0.17554764 -0.2862499 -215.28819 0 11500 -215.28819 -215.28819 0.0032846721 -0.046146988 0.0064624433 0.049538561 -215.28819 0 11600 -215.28819 -215.28819 -0.0010179465 0.0025525036 -0.0017793313 -0.0038270116 -215.28819 0 11700 -215.28819 -215.28819 4.1385136e-07 -8.1919085e-06 -1.315038e-05 2.2583842e-05 -215.28819 0 11737 -215.28819 -215.28819 4.9661611e-07 6.3647832e-07 6.8326113e-07 1.7010887e-07 -215.28819 0 Loop time of 16.5521 on 1 procs for 411 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 = -215.288183698 -215.288190886 -215.288190886 Force two-norm initial, final = 0.0670335 7.26525e-09 Force max component initial, final = 0.0496718 2.12569e-09 Final line search alpha, max atom move = 0.5 1.06284e-09 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.383 | 15.383 | 15.383 | 0.0 | 92.94 Neigh | 0.097109 | 0.097109 | 0.097109 | 0.0 | 0.59 Comm | 0.33522 | 0.33522 | 0.33522 | 0.0 | 2.03 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.01 Other | | 0.7356 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 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 : 11737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11737 -215.28491 -215.28491 1.4146951 -15.687765 12.534161 7.397689 -215.28491 0 11800 -215.28492 -215.28492 -0.0034223606 -0.03924419 0.1322996 -0.10332249 -215.28492 0 11900 -215.28492 -215.28492 0.0029679682 -0.020054365 0.0022067417 0.026751528 -215.28492 0 12000 -215.28492 -215.28492 -0.0017679178 0.0025740837 -0.011397944 0.003520107 -215.28492 0 12100 -215.28492 -215.28492 -0.0010412796 0.0024142575 0.0026666691 -0.0082047654 -215.28492 0 12200 -215.28492 -215.28492 -8.9701561e-08 -1.540471e-06 -1.5135092e-08 1.2865014e-06 -215.28492 0 12300 -215.28492 -215.28492 -6.0756787e-09 -2.0797053e-08 4.7154583e-08 -4.4584567e-08 -215.28492 0 Loop time of 22.5875 on 1 procs for 563 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.284911957 -215.284919632 -215.284919632 Force two-norm initial, final = 0.0667711 2.13103e-10 Force max component initial, final = 0.0488088 1.46704e-10 Final line search alpha, max atom move = 1 1.46704e-10 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.211 | 21.211 | 21.211 | 0.0 | 93.91 Neigh | 0.068775 | 0.068775 | 0.068775 | 0.0 | 0.30 Comm | 0.38437 | 0.38437 | 0.38437 | 0.0 | 1.70 Output | 0.020669 | 0.020669 | 0.020669 | 0.0 | 0.09 Modify | 0.0014722 | 0.0014722 | 0.0014722 | 0.0 | 0.01 Other | | 0.9009 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12300 -215.2815 -215.2815 1.5696002 -15.755749 12.545212 7.9193371 -215.2815 0 12400 -215.28151 -215.28151 0.0018434545 -0.00068051545 0.0015100986 0.0047007804 -215.28151 0 12500 -215.28151 -215.28151 0.0026227243 -0.0066820194 0.0017783441 0.012771848 -215.28151 0 12600 -215.28151 -215.28151 -9.9208396e-07 1.9736317e-06 2.7295634e-07 -5.2228399e-06 -215.28151 0 12602 -215.28151 -215.28151 0.00013446292 5.0266796e-05 0.000165548 0.00018757397 -215.28151 0 Loop time of 12.189 on 1 procs for 302 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.28149881 -215.281507009 -215.281507009 Force two-norm initial, final = 0.0675388 7.94896e-07 Force max component initial, final = 0.0490207 5.83589e-07 Final line search alpha, max atom move = 1 5.83589e-07 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.453 | 11.453 | 11.453 | 0.0 | 93.96 Neigh | 0.068605 | 0.068605 | 0.068605 | 0.0 | 0.56 Comm | 0.12774 | 0.12774 | 0.12774 | 0.0 | 1.05 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.01 Other | | 0.5385 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12602 -215.27796 -215.27796 1.5312531 -15.521097 12.101928 8.0129281 -215.27796 0 12700 -215.27797 -215.27797 -0.10301404 -0.010480196 -0.54150195 0.24294002 -215.27797 0 12800 -215.27797 -215.27797 -0.0019893157 0.0035977619 -0.00086320216 -0.0087025067 -215.27797 0 12900 -215.27797 -215.27797 -0.00049764594 -0.00095701646 0.0015305443 -0.0020664656 -215.27797 0 12902 -215.27797 -215.27797 -0.010639921 -0.0056252928 -0.019532984 -0.0067614869 -215.27797 0 Loop time of 12.1473 on 1 procs for 300 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.277959777 -215.277968131 -215.277968131 Force two-norm initial, final = 0.0663413 6.7806e-05 Force max component initial, final = 0.0482911 6.07707e-05 Final line search alpha, max atom move = 1 6.07707e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.572 | 11.572 | 11.572 | 0.0 | 95.26 Neigh | 0.076734 | 0.076734 | 0.076734 | 0.0 | 0.63 Comm | 0.11128 | 0.11128 | 0.11128 | 0.0 | 0.92 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.01 Other | | 0.3869 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12902 -215.27431 -215.27431 1.3315559 -15.64229 11.562761 8.0741959 -215.27431 0 13000 -215.27432 -215.27432 0.0050265706 -0.22818992 -0.074647184 0.31791682 -215.27432 0 13100 -215.27432 -215.27432 -0.01627512 -0.014161218 -0.041543874 0.0068797315 -215.27432 0 13200 -215.27432 -215.27432 -0.00090100272 -0.0019080903 -0.0017393388 0.00094442094 -215.27432 0 13300 -215.27432 -215.27432 -1.5228631e-05 1.748171e-05 1.586924e-05 -7.9036842e-05 -215.27432 0 13400 -215.27432 -215.27432 -1.9141337e-07 -1.2549503e-07 -1.5024845e-07 -2.9849662e-07 -215.27432 0 13500 -215.27432 -215.27432 -1.989433e-09 3.74752e-09 -9.7006156e-09 -1.5203469e-11 -215.27432 0 13600 -215.27432 -215.27432 -2.2170238e-09 -4.1196946e-09 3.9546661e-10 -2.9268434e-09 -215.27432 0 13700 -215.27432 -215.27432 2.740846e-10 6.7318207e-10 -1.4445961e-09 1.5936678e-09 -215.27432 0 13702 -215.27432 -215.27432 -9.4596837e-11 -1.9349502e-10 -3.3244577e-11 -5.7050916e-11 -215.27432 0 Loop time of 32.1549 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.274312788 -215.274321297 -215.274321297 Force two-norm initial, final = 0.0657683 1.1535e-12 Force max component initial, final = 0.0486686 6.02075e-13 Final line search alpha, max atom move = 1 6.02075e-13 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.144 | 30.144 | 30.144 | 0.0 | 93.75 Neigh | 0.068484 | 0.068484 | 0.068484 | 0.0 | 0.21 Comm | 0.50786 | 0.50786 | 0.50786 | 0.0 | 1.58 Output | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.00 Modify | 0.0183 | 0.0183 | 0.0183 | 0.0 | 0.06 Other | | 1.416 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13702 -215.27058 -215.27058 1.8518236 -15.185182 11.628275 9.1123777 -215.27058 0 13800 -215.27059 -215.27059 -0.2624233 -0.37621417 -0.055287568 -0.35576817 -215.27059 0 13900 -215.27059 -215.27059 0.063779093 0.04271677 0.070076908 0.078543602 -215.27059 0 14000 -215.27059 -215.27059 -0.0948837 -0.091015127 -0.13716564 -0.056470333 -215.27059 0 14100 -215.27059 -215.27059 0.00029906503 0.020882652 -0.016703193 -0.0032822634 -215.27059 0 14200 -215.27059 -215.27059 1.2192455e-06 -6.1747336e-05 -3.1944885e-05 9.7349958e-05 -215.27059 0 14300 -215.27059 -215.27059 5.9411585e-08 2.8211709e-08 -6.3280043e-09 1.5635105e-07 -215.27059 0 14309 -215.27059 -215.27059 -1.1945074e-08 1.1509879e-07 2.1460297e-07 -3.6553698e-07 -215.27059 0 Loop time of 24.3876 on 1 procs for 607 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.270576902 -215.270585988 -215.270585988 Force two-norm initial, final = 0.0661705 1.38369e-09 Force max component initial, final = 0.0472468 1.1373e-09 Final line search alpha, max atom move = 1 1.1373e-09 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.98 | 22.98 | 22.98 | 0.0 | 94.23 Neigh | 0.056285 | 0.056285 | 0.056285 | 0.0 | 0.23 Comm | 0.37701 | 0.37701 | 0.37701 | 0.0 | 1.55 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0015259 | 0.0015259 | 0.0015259 | 0.0 | 0.01 Other | | 0.9729 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73290 ave 73290 max 73290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73290 Ave neighs/atom = 631.81 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 : 14309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14309 -215.26677 -215.26677 1.6495465 -15.069022 11.376599 8.6410631 -215.26677 0 14400 -215.26678 -215.26678 -0.00092747956 0.051076082 -0.039493594 -0.014364926 -215.26678 0 14500 -215.26678 -215.26678 -0.014755857 -8.0972681e-05 -0.036391993 -0.0077946063 -215.26678 0 14600 -215.26678 -215.26678 -0.0012062618 0.0033165598 -0.0067917959 -0.00014354928 -215.26678 0 14700 -215.26678 -215.26678 0.00012713737 -0.0010539215 0.0025238285 -0.0010884949 -215.26678 0 14800 -215.26678 -215.26678 -2.3342714e-07 1.0324298e-06 -5.981989e-06 4.2492778e-06 -215.26678 0 14900 -215.26678 -215.26678 9.2317541e-07 3.9162092e-09 3.5409857e-06 -7.7537569e-07 -215.26678 0 15000 -215.26678 -215.26678 1.8937802e-07 -2.4441019e-08 -1.1470016e-07 7.0727524e-07 -215.26678 0 15100 -215.26678 -215.26678 -3.2543277e-09 -1.0589226e-08 5.5036381e-09 -4.6773949e-09 -215.26678 0 15143 -215.26678 -215.26678 -1.9162719e-09 -2.5817423e-08 5.9062862e-08 -3.8994255e-08 -215.26678 0 Loop time of 33.5017 on 1 procs for 834 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.266766845 -215.266775839 -215.266775839 Force two-norm initial, final = 0.0648741 2.37093e-10 Force max component initial, final = 0.0468859 1.83761e-10 Final line search alpha, max atom move = 1 1.83761e-10 Iterations, force evaluations = 834 1667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.517 | 31.517 | 31.517 | 0.0 | 94.07 Neigh | 0.072606 | 0.072606 | 0.072606 | 0.0 | 0.22 Comm | 0.38572 | 0.38572 | 0.38572 | 0.0 | 1.15 Output | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.00 Modify | 0.022538 | 0.022538 | 0.022538 | 0.0 | 0.07 Other | | 1.504 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 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 : 15143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15143 -215.2629 -215.2629 1.6771464 -14.863182 11.11574 8.7788809 -215.2629 0 15200 -215.26291 -215.26291 -0.038514212 0.11408407 -0.21546422 -0.014162483 -215.26291 0 15300 -215.26291 -215.26291 0.00053549731 0.0038543345 -0.0028122398 0.00056439723 -215.26291 0 15400 -215.26291 -215.26291 -0.0043542641 -0.0023098054 -0.0056178898 -0.0051350972 -215.26291 0 15500 -215.26291 -215.26291 1.094687e-05 0.00026474597 -0.00038876503 0.00015685967 -215.26291 0 15531 -215.26291 -215.26291 1.4821278e-07 -1.8681171e-06 -1.6640897e-06 3.9768451e-06 -215.26291 0 Loop time of 15.6788 on 1 procs for 388 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.262897742 -215.262906838 -215.262906838 Force two-norm initial, final = 0.0641605 7.41173e-08 Force max component initial, final = 0.0462459 1.43701e-08 Final line search alpha, max atom move = 0.5 7.18507e-09 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.587 | 14.587 | 14.587 | 0.0 | 93.04 Neigh | 0.11339 | 0.11339 | 0.11339 | 0.0 | 0.72 Comm | 0.35815 | 0.35815 | 0.35815 | 0.0 | 2.28 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.01 Other | | 0.6192 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 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 : 15531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15531 -215.25899 -215.25899 1.6977868 -14.632425 10.845406 8.8803798 -215.25899 0 15600 -215.259 -215.259 -0.035542709 -0.076832764 -0.011348786 -0.018446577 -215.259 0 15700 -215.259 -215.259 -0.089939228 -0.098339719 -0.086814603 -0.084663362 -215.259 0 15800 -215.259 -215.259 0.0084751107 0.010791324 0.0071677067 0.0074663012 -215.259 0 15900 -215.259 -215.259 0.0042720949 0.00081060601 0.010061778 0.0019439004 -215.259 0 16000 -215.259 -215.259 0.00014722243 -0.0015489722 -0.00056682069 0.0025574602 -215.259 0 16100 -215.259 -215.259 -2.5300968e-07 -3.2226018e-07 -3.9835451e-07 -3.841435e-08 -215.259 0 16148 -215.259 -215.259 6.8529446e-07 1.1069118e-07 1.2028841e-06 7.4230805e-07 -215.259 0 Loop time of 26.4514 on 1 procs for 617 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 = -215.258985987 -215.258995127 -215.258995127 Force two-norm initial, final = 0.0633356 4.4193e-09 Force max component initial, final = 0.0455283 3.7426e-09 Final line search alpha, max atom move = 1 3.7426e-09 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.938 | 24.938 | 24.938 | 0.0 | 94.28 Neigh | 0.12607 | 0.12607 | 0.12607 | 0.0 | 0.48 Comm | 0.36662 | 0.36662 | 0.36662 | 0.0 | 1.39 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.0016804 | 0.0016804 | 0.0016804 | 0.0 | 0.01 Other | | 1.018 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73938 ave 73938 max 73938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73938 Ave neighs/atom = 637.397 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 : 16148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16148 -215.25505 -215.25505 1.2343388 -15.201701 10.323837 8.5808806 -215.25505 0 16200 -215.25506 -215.25506 0.4447231 0.019561362 0.94108594 0.37352198 -215.25506 0 16300 -215.25506 -215.25506 0.0019923925 0.0064996889 0.002403883 -0.0029263945 -215.25506 0 16400 -215.25506 -215.25506 7.2763621e-05 -8.2356168e-05 0.00017747934 0.00012316769 -215.25506 0 16500 -215.25506 -215.25506 8.5366477e-06 6.8366267e-05 -5.4255604e-05 1.149928e-05 -215.25506 0 16600 -215.25506 -215.25506 6.9684071e-08 9.9261966e-08 7.4885395e-08 3.490485e-08 -215.25506 0 16700 -215.25506 -215.25506 5.3391004e-09 -9.4183794e-09 7.2539337e-09 1.8181747e-08 -215.25506 0 16713 -215.25506 -215.25506 5.6958735e-09 3.0209161e-09 6.8625867e-09 7.2041178e-09 -215.25506 0 Loop time of 24.177 on 1 procs for 565 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 = -215.255051004 -215.255060012 -215.255060012 Force two-norm initial, final = 0.0633912 3.98942e-11 Force max component initial, final = 0.0473001 2.24152e-11 Final line search alpha, max atom move = 1 2.24152e-11 Iterations, force evaluations = 565 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.591 | 22.591 | 22.591 | 0.0 | 93.44 Neigh | 0.094678 | 0.094678 | 0.094678 | 0.0 | 0.39 Comm | 0.48409 | 0.48409 | 0.48409 | 0.0 | 2.00 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.001523 | 0.001523 | 0.001523 | 0.0 | 0.01 Other | | 1.006 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73938 ave 73938 max 73938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73938 Ave neighs/atom = 637.397 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 : 16713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16713 -215.25111 -215.25111 1.7126901 -14.109538 10.275178 8.9724304 -215.25111 0 16800 -215.25111 -215.25111 0.36104898 0.25111799 0.25593983 0.57608912 -215.25111 0 16900 -215.25111 -215.25111 0.0565682 -0.047295515 -0.03255521 0.24955532 -215.25111 0 17000 -215.25111 -215.25111 0.12110742 0.1133793 0.11184258 0.13810037 -215.25111 0 17100 -215.25111 -215.25111 -0.0028410913 0.018787535 -0.015019829 -0.01229098 -215.25111 0 17200 -215.25111 -215.25111 -0.0031474655 -0.0030243377 -0.0031112058 -0.0033068529 -215.25111 0 17280 -215.25111 -215.25111 -0.0023600346 -0.0031886391 -0.0015951444 -0.0022963203 -215.25111 0 Loop time of 24.3232 on 1 procs for 567 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 = -215.251105079 -215.251114135 -215.251114135 Force two-norm initial, final = 0.0613679 1.40579e-05 Force max component initial, final = 0.0439022 9.92222e-06 Final line search alpha, max atom move = 1 9.92222e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.016 | 23.016 | 23.016 | 0.0 | 94.62 Neigh | 0.032168 | 0.032168 | 0.032168 | 0.0 | 0.13 Comm | 0.35234 | 0.35234 | 0.35234 | 0.0 | 1.45 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0016007 | 0.0016007 | 0.0016007 | 0.0 | 0.01 Other | | 0.9213 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73922 ave 73922 max 73922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73922 Ave neighs/atom = 637.259 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 : 17280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17280 -215.24716 -215.24716 1.9936316 -13.657307 10.392623 9.2455794 -215.24716 0 17300 -215.24717 -215.24717 0.34542998 -0.27743678 -0.52452469 1.8382514 -215.24717 0 17400 -215.24717 -215.24717 0.029588101 0.043165262 0.011803424 0.033795615 -215.24717 0 17500 -215.24717 -215.24717 0.0022420569 0.0074396919 0.0012027557 -0.0019162768 -215.24717 0 17600 -215.24717 -215.24717 0.00054841795 -0.00016622264 0.00093116958 0.00088030691 -215.24717 0 17700 -215.24717 -215.24717 9.3106659e-06 7.179032e-06 8.095083e-06 1.2657883e-05 -215.24717 0 17800 -215.24717 -215.24717 -4.1634944e-09 1.2587264e-08 -2.9472147e-09 -2.2130533e-08 -215.24717 0 17900 -215.24717 -215.24717 1.2574271e-09 -1.260037e-09 2.1221075e-09 2.9102109e-09 -215.24717 0 17946 -215.24717 -215.24717 1.265393e-09 -1.0507319e-10 1.4199055e-09 2.4813468e-09 -215.24717 0 Loop time of 28.5643 on 1 procs for 666 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 = -215.247163188 -215.247172317 -215.247172317 Force two-norm initial, final = 0.0609621 1.17226e-11 Force max component initial, final = 0.0424955 7.72074e-12 Final line search alpha, max atom move = 1 7.72074e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.941 | 26.941 | 26.941 | 0.0 | 94.32 Neigh | 0.09795 | 0.09795 | 0.09795 | 0.0 | 0.34 Comm | 0.42435 | 0.42435 | 0.42435 | 0.0 | 1.49 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.0018632 | 0.0018632 | 0.0018632 | 0.0 | 0.01 Other | | 1.099 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73906 ave 73906 max 73906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73906 Ave neighs/atom = 637.121 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 : 17946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17946 -215.24324 -215.24324 1.7055926 -13.486287 9.6709191 8.932146 -215.24324 0 18000 -215.24325 -215.24325 -0.39031811 -0.53249437 0.0014802306 -0.63994019 -215.24325 0 18100 -215.24325 -215.24325 -0.059666633 -0.17237854 -0.054479423 0.047858068 -215.24325 0 18200 -215.24325 -215.24325 -0.0022570862 0.028813952 -0.035318259 -0.00026695146 -215.24325 0 18300 -215.24325 -215.24325 -0.00011903514 -0.00019685195 0.00013253121 -0.00029278467 -215.24325 0 18359 -215.24325 -215.24325 -0.00070968237 8.7000993e-05 -0.00028702979 -0.0019290183 -215.24325 0 Loop time of 17.5931 on 1 procs for 413 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 = -215.243240426 -215.243249181 -215.243249181 Force two-norm initial, final = 0.0589539 1.03601e-05 Force max component initial, final = 0.0419639 6.00223e-06 Final line search alpha, max atom move = 1 6.00223e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.567 | 16.567 | 16.567 | 0.0 | 94.17 Neigh | 0.091229 | 0.091229 | 0.091229 | 0.0 | 0.52 Comm | 0.23885 | 0.23885 | 0.23885 | 0.0 | 1.36 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.01 Other | | 0.6946 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73906 ave 73906 max 73906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73906 Ave neighs/atom = 637.121 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 : 18359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18359 -215.23935 -215.23935 1.6931745 -13.14304 9.3591816 8.8633816 -215.23935 0 18400 -215.23936 -215.23936 0.26539111 0.32366495 0.26850271 0.20400568 -215.23936 0 18500 -215.23936 -215.23936 0.010219418 0.0087311058 0.01467806 0.0072490877 -215.23936 0 18600 -215.23936 -215.23936 -0.00015573049 0.00012987762 -0.00018812909 -0.00040894002 -215.23936 0 18602 -215.23936 -215.23936 0.0016601035 0.001953214 0.0027815839 0.00024551264 -215.23936 0 Loop time of 10.5496 on 1 procs for 243 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 = -215.239349172 -215.239357701 -215.239357701 Force two-norm initial, final = 0.0575954 1.06195e-05 Force max component initial, final = 0.0408962 8.655e-06 Final line search alpha, max atom move = 1 8.655e-06 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8099 | 9.8099 | 9.8099 | 0.0 | 92.99 Neigh | 0.11441 | 0.11441 | 0.11441 | 0.0 | 1.08 Comm | 0.1676 | 0.1676 | 0.1676 | 0.0 | 1.59 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.01 Other | | 0.4569 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73906 ave 73906 max 73906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73906 Ave neighs/atom = 637.121 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 : 18602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18602 -215.2355 -215.2355 1.5834725 -12.896333 9.043796 8.6029545 -215.2355 0 18700 -215.23551 -215.23551 0.028605653 0.03561355 0.050203516 -1.0666721e-07 -215.23551 0 18800 -215.23551 -215.23551 -0.0001732831 0.017176353 -0.014021765 -0.0036744364 -215.23551 0 18900 -215.23551 -215.23551 3.8267654e-05 2.1483591e-05 0.00030783489 -0.00021451552 -215.23551 0 19000 -215.23551 -215.23551 8.9376245e-08 -4.2737501e-06 4.8013e-06 -2.5942118e-07 -215.23551 0 19062 -215.23551 -215.23551 4.9262809e-09 2.1070909e-08 -9.4039897e-10 -5.3516679e-09 -215.23551 0 Loop time of 19.893 on 1 procs for 460 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 = -215.235503076 -215.235511324 -215.235511324 Force two-norm initial, final = 0.0561594 1.82336e-10 Force max component initial, final = 0.040129 6.55696e-11 Final line search alpha, max atom move = 1 6.55696e-11 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.669 | 18.669 | 18.669 | 0.0 | 93.85 Neigh | 0.068867 | 0.068867 | 0.068867 | 0.0 | 0.35 Comm | 0.36837 | 0.36837 | 0.36837 | 0.0 | 1.85 Output | 0.020717 | 0.020717 | 0.020717 | 0.0 | 0.10 Modify | 0.021676 | 0.021676 | 0.021676 | 0.0 | 0.11 Other | | 0.7441 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 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 : 19062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19062 -215.23172 -215.23172 1.1783319 -12.917815 8.4258429 8.0269677 -215.23172 0 19100 -215.23172 -215.23172 0.3417164 0.090027034 0.76006158 0.17506058 -215.23172 0 19200 -215.23172 -215.23172 -7.7165856e-05 0.0012513713 0.0065513797 -0.0080342486 -215.23172 0 19300 -215.23172 -215.23172 0.03011964 0.0035552089 0.03973702 0.047066691 -215.23172 0 19400 -215.23172 -215.23172 -0.0011555779 -0.0020723188 -0.003794599 0.002400184 -215.23172 0 19500 -215.23172 -215.23172 3.839144e-05 0.0003783615 0.0013416024 -0.0016047896 -215.23172 0 19600 -215.23172 -215.23172 -7.9710419e-09 5.0830596e-10 4.1290875e-08 -6.5712307e-08 -215.23172 0 19700 -215.23172 -215.23172 4.3212061e-09 2.2355043e-09 6.9660637e-09 3.7620503e-09 -215.23172 0 19777 -215.23172 -215.23172 -2.9883386e-09 -1.5451992e-09 -3.0604446e-09 -4.3593721e-09 -215.23172 0 Loop time of 28.7745 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.231716806 -215.231724489 -215.231724489 Force two-norm initial, final = 0.0544126 1.90233e-11 Force max component initial, final = 0.0401962 1.35648e-11 Final line search alpha, max atom move = 1 1.35648e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.386 | 27.386 | 27.386 | 0.0 | 95.17 Neigh | 0.048523 | 0.048523 | 0.048523 | 0.0 | 0.17 Comm | 0.39772 | 0.39772 | 0.39772 | 0.0 | 1.38 Output | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.00 Modify | 0.0018566 | 0.0018566 | 0.0018566 | 0.0 | 0.01 Other | | 0.9403 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 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 : 19777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19777 -215.228 -215.228 1.6195109 -12.001986 8.3820781 8.4784407 -215.228 0 19800 -215.22801 -215.22801 0.20895111 0.20031271 0.18847819 0.23806243 -215.22801 0 19900 -215.22801 -215.22801 -0.00086899939 -0.0061492148 -1.3417582e-05 0.0035556342 -215.22801 0 20000 -215.22801 -215.22801 -0.0037339262 -0.0030346596 -0.0094928614 0.0013257423 -215.22801 0 20100 -215.22801 -215.22801 5.602835e-06 9.3560671e-05 -8.2068455e-05 5.3162895e-06 -215.22801 0 20200 -215.22801 -215.22801 -1.1353781e-06 -9.0350464e-07 -1.4204391e-06 -1.0821904e-06 -215.22801 0 20231 -215.22801 -215.22801 -8.3671747e-10 -1.4788588e-09 -2.2943164e-09 1.2630228e-09 -215.22801 0 Loop time of 18.3134 on 1 procs for 454 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.228002337 -215.228009937 -215.228009937 Force two-norm initial, final = 0.0529527 2.39828e-11 Force max component initial, final = 0.0373467 7.13908e-12 Final line search alpha, max atom move = 1 7.13908e-12 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.291 | 17.291 | 17.291 | 0.0 | 94.42 Neigh | 0.07649 | 0.07649 | 0.07649 | 0.0 | 0.42 Comm | 0.34432 | 0.34432 | 0.34432 | 0.0 | 1.88 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.01 Other | | 0.6005 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 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 : 20231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20231 -215.22437 -215.22437 1.8197974 -10.976314 8.0524855 8.3832209 -215.22437 0 20300 -215.22438 -215.22438 -0.071199598 -0.14395109 0.00082559241 -0.070473299 -215.22438 0 20400 -215.22438 -215.22438 0.0050218866 0.045040023 -0.015469847 -0.014504516 -215.22438 0 20500 -215.22438 -215.22438 0.01057795 0.024600743 0.0020666737 0.0050664323 -215.22438 0 20600 -215.22438 -215.22438 0.0018156352 0.0047034838 -0.00067359999 0.0014170217 -215.22438 0 20635 -215.22438 -215.22438 -8.1424068e-06 5.1444247e-05 1.4995172e-05 -9.0866639e-05 -215.22438 0 Loop time of 16.3974 on 1 procs for 404 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.224371911 -215.224379117 -215.224379117 Force two-norm initial, final = 0.0500658 7.55198e-07 Force max component initial, final = 0.0341555 2.8275e-07 Final line search alpha, max atom move = 1 2.8275e-07 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.519 | 15.519 | 15.519 | 0.0 | 94.64 Neigh | 0.052263 | 0.052263 | 0.052263 | 0.0 | 0.32 Comm | 0.20061 | 0.20061 | 0.20061 | 0.0 | 1.22 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.00 Modify | 0.0011296 | 0.0011296 | 0.0011296 | 0.0 | 0.01 Other | | 0.6243 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74114 ave 74114 max 74114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74114 Ave neighs/atom = 638.914 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 : 20635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20635 -215.22084 -215.22084 1.5427857 -11.158429 7.701821 8.0849653 -215.22084 0 20700 -215.22084 -215.22084 -0.054458223 -0.052181795 -0.014900467 -0.096292408 -215.22084 0 20800 -215.22084 -215.22084 -0.08378544 -0.18495894 -0.07598056 0.0095831758 -215.22084 0 20900 -215.22084 -215.22084 -0.065873271 -0.061149434 0.027237606 -0.16370799 -215.22084 0 21000 -215.22084 -215.22084 0.0015047571 -0.0014836791 -0.0084036498 0.0144016 -215.22084 0 21100 -215.22084 -215.22084 -0.0017038643 -0.0018866997 -0.0016240829 -0.0016008103 -215.22084 0 21200 -215.22084 -215.22084 -7.9104621e-07 -3.432131e-06 -1.8966371e-06 2.9556295e-06 -215.22084 0 21300 -215.22084 -215.22084 -3.0811354e-07 -3.2938295e-07 -3.4286422e-07 -2.5209344e-07 -215.22084 0 21359 -215.22084 -215.22084 1.8669058e-09 1.1365189e-08 4.9603689e-09 -1.0724841e-08 -215.22084 0 Loop time of 29.1977 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.22083659 -215.220843403 -215.220843403 Force two-norm initial, final = 0.049425 8.19044e-11 Force max component initial, final = 0.0347226 3.53679e-11 Final line search alpha, max atom move = 1 3.53679e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.364 | 27.364 | 27.364 | 0.0 | 93.72 Neigh | 0.093233 | 0.093233 | 0.093233 | 0.0 | 0.32 Comm | 0.42702 | 0.42702 | 0.42702 | 0.0 | 1.46 Output | 0.020805 | 0.020805 | 0.020805 | 0.0 | 0.07 Modify | 0.0019138 | 0.0019138 | 0.0019138 | 0.0 | 0.01 Other | | 1.291 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74090 ave 74090 max 74090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74090 Ave neighs/atom = 638.707 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 : 21359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21359 -215.21741 -215.21741 1.640448 -10.67012 7.3538946 8.2375689 -215.21741 0 21400 -215.21741 -215.21741 0.15855123 0.24958813 0.38560056 -0.15953501 -215.21741 0 21500 -215.21741 -215.21741 -0.06171662 -0.11167442 0.20970705 -0.28318249 -215.21741 0 21600 -215.21741 -215.21741 -0.01469538 -0.0030752364 -0.013346666 -0.027664239 -215.21741 0 21700 -215.21741 -215.21741 0.0062278288 0.013973209 0.016825202 -0.012114925 -215.21741 0 21800 -215.21741 -215.21741 -0.0011267963 -0.0021962161 -0.0056644581 0.0044802854 -215.21741 0 21900 -215.21741 -215.21741 -0.00030428196 0.00055403773 -0.0010149476 -0.000451936 -215.21741 0 21921 -215.21741 -215.21741 0.00029733679 0.00025324282 0.00010313059 0.00053563696 -215.21741 0 Loop time of 22.6415 on 1 procs for 562 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.217406014 -215.217412547 -215.217412547 Force two-norm initial, final = 0.0480763 1.87734e-06 Force max component initial, final = 0.0332034 1.66678e-06 Final line search alpha, max atom move = 1 1.66678e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.191 | 21.191 | 21.191 | 0.0 | 93.60 Neigh | 0.093534 | 0.093534 | 0.093534 | 0.0 | 0.41 Comm | 0.33535 | 0.33535 | 0.33535 | 0.0 | 1.48 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.00 Modify | 0.021785 | 0.021785 | 0.021785 | 0.0 | 0.10 Other | | 0.9992 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74090 ave 74090 max 74090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74090 Ave neighs/atom = 638.707 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 : 21921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21921 -215.21409 -215.21409 1.2587432 -10.698762 6.9695119 7.5054801 -215.21409 0 22000 -215.2141 -215.2141 -0.025897572 0.02425021 -0.078913549 -0.023029377 -215.2141 0 22100 -215.2141 -215.2141 0.02322399 0.0071829722 0.040916967 0.021572031 -215.2141 0 22158 -215.2141 -215.2141 -0.00047138933 -0.00017281052 0.00036174243 -0.0016030999 -215.2141 0 Loop time of 9.63533 on 1 procs for 237 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.214092842 -215.214098775 -215.214098775 Force two-norm initial, final = 0.0463724 5.23429e-06 Force max component initial, final = 0.0332929 4.98853e-06 Final line search alpha, max atom move = 1 4.98853e-06 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0264 | 9.0264 | 9.0264 | 0.0 | 93.68 Neigh | 0.10973 | 0.10973 | 0.10973 | 0.0 | 1.14 Comm | 0.10058 | 0.10058 | 0.10058 | 0.0 | 1.04 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.041317 | 0.041317 | 0.041317 | 0.0 | 0.43 Other | | 0.3572 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74090 ave 74090 max 74090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74090 Ave neighs/atom = 638.707 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 : 22158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22158 -215.21091 -215.21091 1.4398844 -9.6349111 6.6433649 7.3111994 -215.21091 0 22200 -215.21091 -215.21091 -0.087380734 -0.11914477 -0.028269765 -0.11472766 -215.21091 0 22300 -215.21091 -215.21091 -0.014816649 0.015851929 0.014686924 -0.074988799 -215.21091 0 22400 -215.21091 -215.21091 0.052977076 0.042768598 0.089439906 0.026722723 -215.21091 0 22500 -215.21091 -215.21091 0.0087661367 0.022712713 0.0076757986 -0.0040901013 -215.21091 0 22600 -215.21091 -215.21091 -8.7597057e-06 0.0014988132 -0.0015249702 -1.2213682e-07 -215.21091 0 22700 -215.21091 -215.21091 -1.0769476e-08 8.8171857e-07 -1.0175262e-06 1.0349924e-07 -215.21091 0 22800 -215.21091 -215.21091 2.6173673e-09 -4.47671e-08 1.9841192e-08 3.2778009e-08 -215.21091 0 22900 -215.21091 -215.21091 2.2626065e-09 2.7184631e-09 6.4662821e-10 3.4227284e-09 -215.21091 0 22968 -215.21091 -215.21091 5.6405332e-10 1.2982843e-09 2.2601316e-10 1.678625e-10 -215.21091 0 Loop time of 32.6323 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.21090521 -215.210910675 -215.210910675 Force two-norm initial, final = 0.0432243 4.56364e-12 Force max component initial, final = 0.0299826 4.04028e-12 Final line search alpha, max atom move = 1 4.04028e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.573 | 30.573 | 30.573 | 0.0 | 93.69 Neigh | 0.089039 | 0.089039 | 0.089039 | 0.0 | 0.27 Comm | 0.5104 | 0.5104 | 0.5104 | 0.0 | 1.56 Output | 0.016667 | 0.016667 | 0.016667 | 0.0 | 0.05 Modify | 0.022595 | 0.022595 | 0.022595 | 0.0 | 0.07 Other | | 1.421 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74090 ave 74090 max 74090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74090 Ave neighs/atom = 638.707 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 : 22968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22968 -215.20785 -215.20785 1.336189 -9.2790125 6.2815669 7.0060127 -215.20785 0 23000 -215.20786 -215.20786 0.031818998 -0.0088264578 0.073697147 0.030586305 -215.20786 0 23100 -215.20786 -215.20786 0.00091560889 0.00018585308 -0.0019987514 0.004559725 -215.20786 0 23200 -215.20786 -215.20786 0.00086919702 0.0017180832 0.003090572 -0.0022010641 -215.20786 0 23204 -215.20786 -215.20786 0.00088727692 0.0053126462 0.0030060734 -0.0056568888 -215.20786 0 Loop time of 9.61432 on 1 procs for 236 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.20785143 -215.207856439 -215.207856439 Force two-norm initial, final = 0.0413953 2.59674e-05 Force max component initial, final = 0.0288753 1.76034e-05 Final line search alpha, max atom move = 1 1.76034e-05 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9857 | 8.9857 | 8.9857 | 0.0 | 93.46 Neigh | 0.07277 | 0.07277 | 0.07277 | 0.0 | 0.76 Comm | 0.20249 | 0.20249 | 0.20249 | 0.0 | 2.11 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.01 Other | | 0.3526 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74082 ave 74082 max 74082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74082 Ave neighs/atom = 638.638 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 : 23204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23204 -215.20494 -215.20494 1.2763949 -8.7687935 5.9192668 6.6787115 -215.20494 0 23300 -215.20494 -215.20494 0.00021347484 0.056764312 0.00061356942 -0.056737457 -215.20494 0 23400 -215.20494 -215.20494 0.00081444978 -0.0029189804 0.0035808879 0.0017814419 -215.20494 0 23500 -215.20494 -215.20494 -0.00085340644 0.00060214007 -0.0023154271 -0.00084693235 -215.20494 0 23600 -215.20494 -215.20494 -1.2780684e-06 -8.4375373e-06 4.863033e-06 -2.597009e-07 -215.20494 0 23700 -215.20494 -215.20494 -4.1533351e-09 -5.2474877e-09 -3.0164705e-09 -4.196047e-09 -215.20494 0 23783 -215.20494 -215.20494 -8.8440222e-10 -1.1390931e-09 -7.849308e-10 -7.2918271e-10 -215.20494 0 Loop time of 23.3724 on 1 procs for 579 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.204940083 -215.204944623 -215.204944623 Force two-norm initial, final = 0.0391948 1.17043e-11 Force max component initial, final = 0.0272878 3.54492e-12 Final line search alpha, max atom move = 1 3.54492e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.074 | 22.074 | 22.074 | 0.0 | 94.44 Neigh | 0.072856 | 0.072856 | 0.072856 | 0.0 | 0.31 Comm | 0.30937 | 0.30937 | 0.30937 | 0.0 | 1.32 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.0015585 | 0.0015585 | 0.0015585 | 0.0 | 0.01 Other | | 0.9148 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74066 ave 74066 max 74066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74066 Ave neighs/atom = 638.5 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 : 23783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23783 -215.20218 -215.20218 1.4922649 -7.6107675 5.6507211 6.4368412 -215.20218 0 23800 -215.20218 -215.20218 -0.036909706 -0.47911966 0.22445607 0.14393447 -215.20218 0 23900 -215.20219 -215.20219 0.13579355 0.031934199 0.080169659 0.2952768 -215.20219 0 24000 -215.20219 -215.20219 0.010906731 0.014145084 0.048760919 -0.030185809 -215.20219 0 24100 -215.20219 -215.20219 0.0013824117 0.0083416146 -0.00010913283 -0.0040852466 -215.20219 0 24200 -215.20219 -215.20219 0.00024873719 -0.00062980977 0.0013128803 6.314101e-05 -215.20219 0 24300 -215.20219 -215.20219 1.0306399e-05 1.4049526e-05 6.7428485e-06 1.0126823e-05 -215.20219 0 24400 -215.20219 -215.20219 7.6038386e-08 1.3527789e-07 1.7871703e-08 7.4965567e-08 -215.20219 0 24500 -215.20219 -215.20219 5.2443605e-10 -1.7837346e-09 2.2930495e-09 1.0639932e-09 -215.20219 0 24506 -215.20219 -215.20219 8.3555828e-10 -4.3978394e-09 5.455089e-09 1.4494252e-09 -215.20219 0 Loop time of 29.0665 on 1 procs for 723 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.202180958 -215.202185044 -215.202185044 Force two-norm initial, final = 0.0359154 2.52422e-11 Force max component initial, final = 0.0236843 1.69757e-11 Final line search alpha, max atom move = 1 1.69757e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.104 | 27.104 | 27.104 | 0.0 | 93.25 Neigh | 0.04831 | 0.04831 | 0.04831 | 0.0 | 0.17 Comm | 0.5327 | 0.5327 | 0.5327 | 0.0 | 1.83 Output | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.00 Modify | 0.0019467 | 0.0019467 | 0.0019467 | 0.0 | 0.01 Other | | 1.379 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74090 ave 74090 max 74090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74090 Ave neighs/atom = 638.707 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 : 24506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24506 -215.19958 -215.19958 1.1393674 -7.7393943 5.173465 5.9840315 -215.19958 0 24600 -215.19958 -215.19958 0.046255681 0.12207654 0.036451043 -0.019760536 -215.19958 0 24700 -215.19958 -215.19958 0.0047754655 0.022779889 0.0062768364 -0.014730329 -215.19958 0 24800 -215.19958 -215.19958 0.0005852266 0.008696237 0.00044984201 -0.0073903992 -215.19958 0 24900 -215.19958 -215.19958 -0.00010738576 -2.2804954e-05 -0.00020107635 -9.8275987e-05 -215.19958 0 24922 -215.19958 -215.19958 -2.6034342e-06 -2.6548033e-06 -2.5726869e-06 -2.5828124e-06 -215.19958 0 Loop time of 16.7539 on 1 procs for 416 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.199581311 -215.199584927 -215.199584927 Force two-norm initial, final = 0.0346751 2.00974e-08 Force max component initial, final = 0.0240848 8.26198e-09 Final line search alpha, max atom move = 1 8.26198e-09 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.754 | 15.754 | 15.754 | 0.0 | 94.03 Neigh | 0.052293 | 0.052293 | 0.052293 | 0.0 | 0.31 Comm | 0.21702 | 0.21702 | 0.21702 | 0.0 | 1.30 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.01 Other | | 0.7289 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74090 ave 74090 max 74090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74090 Ave neighs/atom = 638.707 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 : 24922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24922 -215.19715 -215.19715 1.0685655 -7.2020852 4.7982962 5.6094854 -215.19715 0 25000 -215.19715 -215.19715 0.0065438695 0.01875916 -0.018794175 0.019666624 -215.19715 0 25100 -215.19715 -215.19715 0.029694114 0.011759205 0.075074344 0.0022487931 -215.19715 0 25200 -215.19715 -215.19715 -0.003562472 -0.0031430948 -0.0082530335 0.0007087123 -215.19715 0 25300 -215.19715 -215.19715 5.6680703e-05 2.1350682e-05 1.1031235e-05 0.00013766019 -215.19715 0 25335 -215.19715 -215.19715 -0.00019461123 -0.00019522261 -0.0002106366 -0.00017797446 -215.19715 0 Loop time of 16.7148 on 1 procs for 413 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.197146718 -215.197149889 -215.197149889 Force two-norm initial, final = 0.0323168 1.05603e-06 Force max component initial, final = 0.0224129 6.55492e-07 Final line search alpha, max atom move = 1 6.55492e-07 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.636 | 15.636 | 15.636 | 0.0 | 93.54 Neigh | 0.089275 | 0.089275 | 0.089275 | 0.0 | 0.53 Comm | 0.31598 | 0.31598 | 0.31598 | 0.0 | 1.89 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.021566 | 0.021566 | 0.021566 | 0.0 | 0.13 Other | | 0.6522 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74098 ave 74098 max 74098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74098 Ave neighs/atom = 638.776 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 : 25335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25335 -215.19489 -215.19489 0.70823084 -6.9797525 4.4774879 4.6269572 -215.19489 0 25400 -215.19489 -215.19489 -0.31635711 0.090114226 -0.44462382 -0.59456173 -215.19489 0 25500 -215.19489 -215.19489 -0.004517707 -0.0040662545 -0.0085980891 -0.00088877727 -215.19489 0 25600 -215.19489 -215.19489 -0.00016637562 -0.00017906791 -7.0016371e-05 -0.0002500426 -215.19489 0 25642 -215.19489 -215.19489 -0.00018063585 -0.00061779224 -0.00029512745 0.00037101213 -215.19489 0 Loop time of 12.4451 on 1 procs for 307 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.19488596 -215.194888606 -215.194888606 Force two-norm initial, final = 0.0297565 2.57404e-06 Force max component initial, final = 0.0217211 1.92264e-06 Final line search alpha, max atom move = 1 1.92264e-06 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.707 | 11.707 | 11.707 | 0.0 | 94.07 Neigh | 0.028287 | 0.028287 | 0.028287 | 0.0 | 0.23 Comm | 0.20955 | 0.20955 | 0.20955 | 0.0 | 1.68 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.01 Other | | 0.4994 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74098 ave 74098 max 74098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74098 Ave neighs/atom = 638.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25642 -215.1928 -215.1928 0.81780699 -5.9687558 4.0570392 4.3651376 -215.1928 0 25700 -215.19281 -215.19281 -0.1326505 -0.25309642 0.055338327 -0.20019341 -215.19281 0 25800 -215.19281 -215.19281 0.0004456432 0.0031178935 0.0088567216 -0.010637685 -215.19281 0 25900 -215.19281 -215.19281 -0.0023810061 -0.00095318498 -0.0022097053 -0.0039801279 -215.19281 0 26000 -215.19281 -215.19281 -1.5340311e-07 -4.1319466e-06 -3.9977902e-05 4.3649639e-05 -215.19281 0 26100 -215.19281 -215.19281 -7.0585541e-09 -1.0003834e-09 -6.9622345e-09 -1.3213044e-08 -215.19281 0 26200 -215.19281 -215.19281 3.2826339e-10 1.2707991e-09 3.8186583e-10 -6.6787474e-10 -215.19281 0 26300 -215.19281 -215.19281 -3.6773071e-09 -5.5030014e-09 -2.3958065e-09 -3.1331134e-09 -215.19281 0 26325 -215.19281 -215.19281 -4.6324485e-10 -1.0257963e-09 -1.4244986e-09 1.0605603e-09 -215.19281 0 Loop time of 27.4732 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.192804723 -215.192806982 -215.192806982 Force two-norm initial, final = 0.0264491 6.82045e-12 Force max component initial, final = 0.0185749 4.43303e-12 Final line search alpha, max atom move = 1 4.43303e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.855 | 25.855 | 25.855 | 0.0 | 94.11 Neigh | 0.069056 | 0.069056 | 0.069056 | 0.0 | 0.25 Comm | 0.42271 | 0.42271 | 0.42271 | 0.0 | 1.54 Output | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.00 Modify | 0.018165 | 0.018165 | 0.018165 | 0.0 | 0.07 Other | | 1.107 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74082 ave 74082 max 74082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74082 Ave neighs/atom = 638.638 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 : 26325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26325 -215.19091 -215.19091 1.0185232 -5.3456552 3.685731 4.7154938 -215.19091 0 26400 -215.19091 -215.19091 -0.1735198 0.040009704 -0.25142624 -0.30914288 -215.19091 0 26500 -215.19091 -215.19091 -0.011742726 -0.014586584 -0.012617898 -0.008023695 -215.19091 0 26600 -215.19091 -215.19091 -5.5786304e-05 -6.1045633e-05 -2.3222555e-05 -8.3090723e-05 -215.19091 0 26700 -215.19091 -215.19091 1.3935466e-05 3.8704117e-05 -5.3889905e-06 8.4912708e-06 -215.19091 0 26800 -215.19091 -215.19091 -2.1177525e-07 -2.8221415e-07 -2.4081758e-07 -1.1229403e-07 -215.19091 0 26900 -215.19091 -215.19091 7.8142593e-10 6.5030675e-10 7.1339758e-10 9.8057347e-10 -215.19091 0 26943 -215.19091 -215.19091 3.3959639e-11 -6.7283122e-10 2.199748e-10 5.5473534e-10 -215.19091 0 Loop time of 24.8872 on 1 procs for 618 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.190909333 -215.19091133 -215.19091133 Force two-norm initial, final = 0.0251529 3.13074e-12 Force max component initial, final = 0.0166359 2.09394e-12 Final line search alpha, max atom move = 1 2.09394e-12 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.477 | 23.477 | 23.477 | 0.0 | 94.33 Neigh | 0.04887 | 0.04887 | 0.04887 | 0.0 | 0.20 Comm | 0.34216 | 0.34216 | 0.34216 | 0.0 | 1.37 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.00 Modify | 0.0017748 | 0.0017748 | 0.0017748 | 0.0 | 0.01 Other | | 1.017 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74082 ave 74082 max 74082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74082 Ave neighs/atom = 638.638 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 : 26943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26943 -215.1892 -215.1892 0.74841878 -4.9806317 3.2700746 3.9558134 -215.1892 0 27000 -215.1892 -215.1892 0.15001028 0.15912351 0.053742327 0.23716501 -215.1892 0 27100 -215.1892 -215.1892 -0.0053659597 -0.0040107825 -0.0026474353 -0.0094396615 -215.1892 0 27200 -215.1892 -215.1892 0.003562611 0.0027359835 0.0059923407 0.0019595088 -215.1892 0 Loop time of 10.3707 on 1 procs for 257 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.189202033 -215.189203621 -215.189203621 Force two-norm initial, final = 0.0224191 3.05054e-05 Force max component initial, final = 0.0155001 1.86484e-05 Final line search alpha, max atom move = 1 1.86484e-05 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7508 | 9.7508 | 9.7508 | 0.0 | 94.02 Neigh | 0.048479 | 0.048479 | 0.048479 | 0.0 | 0.47 Comm | 0.14724 | 0.14724 | 0.14724 | 0.0 | 1.42 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.00 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.01 Other | | 0.4234 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74106 ave 74106 max 74106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74106 Ave neighs/atom = 638.845 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27200 -215.18769 -215.18769 0.66896901 -4.4025586 2.8897107 3.519755 -215.18769 0 27300 -215.18769 -215.18769 -0.045540926 -0.081085552 -0.065770635 0.010233409 -215.18769 0 27400 -215.18769 -215.18769 0.0026909266 0.0062627411 -0.012285017 0.014095056 -215.18769 0 27500 -215.18769 -215.18769 0.0002319824 0.00031599948 0.00037725523 2.6925017e-06 -215.18769 0 27574 -215.18769 -215.18769 4.0063804e-06 -3.9111357e-06 -3.9575334e-06 1.988781e-05 -215.18769 0 Loop time of 15.0665 on 1 procs for 374 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 = -215.187686843 -215.18768812 -215.18768812 Force two-norm initial, final = 0.0198586 2.38047e-07 Force max component initial, final = 0.0137011 6.18921e-08 Final line search alpha, max atom move = 0.5 3.09461e-08 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.254 | 14.254 | 14.254 | 0.0 | 94.60 Neigh | 0.069021 | 0.069021 | 0.069021 | 0.0 | 0.46 Comm | 0.18005 | 0.18005 | 0.18005 | 0.0 | 1.20 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.01 Other | | 0.5628 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74090 ave 74090 max 74090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74090 Ave neighs/atom = 638.707 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 : 27574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27574 -215.18637 -215.18637 0.58065202 -3.8245666 2.4957918 3.0707309 -215.18637 0 27600 -215.18637 -215.18637 0.071855306 -0.044201188 0.30372858 -0.043961471 -215.18637 0 27700 -215.18637 -215.18637 0.0038737024 0.0052868822 0.0025281535 0.0038060715 -215.18637 0 27800 -215.18637 -215.18637 2.4374476e-05 -9.3270542e-05 5.4712768e-05 0.0001116812 -215.18637 0 27900 -215.18637 -215.18637 3.1205232e-06 1.8071377e-06 6.7898441e-06 7.6458787e-07 -215.18637 0 27929 -215.18637 -215.18637 1.0491771e-08 1.7120284e-08 3.6123694e-08 -2.1768665e-08 -215.18637 0 Loop time of 14.3524 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 = -215.186367693 -215.186368665 -215.186368665 Force two-norm initial, final = 0.0172561 9.89801e-09 Force max component initial, final = 0.0119024 2.58019e-09 Final line search alpha, max atom move = 0.5 1.2901e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.632 | 13.632 | 13.632 | 0.0 | 94.98 Neigh | 0.028221 | 0.028221 | 0.028221 | 0.0 | 0.20 Comm | 0.21895 | 0.21895 | 0.21895 | 0.0 | 1.53 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.01 Other | | 0.472 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73914 ave 73914 max 73914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73914 Ave neighs/atom = 637.19 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 : 27929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27929 -215.18525 -215.18525 0.49439425 -3.2392845 2.1066049 2.6158624 -215.18525 0 28000 -215.18525 -215.18525 -0.0046698822 0.044609594 -0.09056281 0.031943569 -215.18525 0 28100 -215.18525 -215.18525 -0.00046435767 0.00049133173 -0.00092358186 -0.00096082288 -215.18525 0 28200 -215.18525 -215.18525 -0.0011624647 -0.0073294608 -0.0011615802 0.0050036469 -215.18525 0 28300 -215.18525 -215.18525 0.00032267278 -0.00050472476 0.0011950069 0.0002777362 -215.18525 0 28400 -215.18525 -215.18525 1.8842979e-07 1.9748386e-07 2.1531743e-07 1.5248807e-07 -215.18525 0 28500 -215.18525 -215.18525 -6.4208775e-12 -5.072566e-10 -9.9495402e-10 1.482948e-09 -215.18525 0 28524 -215.18525 -215.18525 3.4040857e-10 6.4393276e-10 4.5558152e-11 3.3173481e-10 -215.18525 0 Loop time of 23.9112 on 1 procs for 595 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.185247858 -215.185248576 -215.185248576 Force two-norm initial, final = 0.0146348 3.01176e-12 Force max component initial, final = 0.010081 2.00402e-12 Final line search alpha, max atom move = 1 2.00402e-12 Iterations, force evaluations = 595 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.814 | 22.814 | 22.814 | 0.0 | 95.41 Neigh | 0.024306 | 0.024306 | 0.024306 | 0.0 | 0.10 Comm | 0.20052 | 0.20052 | 0.20052 | 0.0 | 0.84 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.00 Modify | 0.022051 | 0.022051 | 0.022051 | 0.0 | 0.09 Other | | 0.8504 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 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 : 28524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28524 -215.18433 -215.18433 0.21797377 -2.8543288 1.6854532 1.8227969 -215.18433 0 28600 -215.18433 -215.18433 -0.0078148318 -0.027756504 0.013593264 -0.0092812554 -215.18433 0 28700 -215.18433 -215.18433 0.0025012275 0.007087486 -0.0038854413 0.0043016377 -215.18433 0 28800 -215.18433 -215.18433 0.0019095839 0.0019523005 0.0019063898 0.0018700614 -215.18433 0 28824 -215.18433 -215.18433 0.00083250994 0.0026845567 0.00074609619 -0.00093312302 -215.18433 0 Loop time of 12.0544 on 1 procs for 300 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.184330152 -215.18433065 -215.18433065 Force two-norm initial, final = 0.0118689 1.09582e-05 Force max component initial, final = 0.008883 8.35475e-06 Final line search alpha, max atom move = 1 8.35475e-06 Iterations, force evaluations = 300 599 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.287 | 11.287 | 11.287 | 0.0 | 93.63 Neigh | 0.020274 | 0.020274 | 0.020274 | 0.0 | 0.17 Comm | 0.17167 | 0.17167 | 0.17167 | 0.0 | 1.42 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.01 Other | | 0.5747 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 28824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28824 -215.18362 -215.18362 -0.061820856 -2.4657101 1.2635917 1.0166558 -215.18362 0 28900 -215.18362 -215.18362 -0.03553875 -0.092986323 -0.056284423 0.042654497 -215.18362 0 29000 -215.18362 -215.18362 -0.012710168 -0.012995066 -0.011595926 -0.013539511 -215.18362 0 29100 -215.18362 -215.18362 -0.015705514 -0.0063273364 -0.010312492 -0.030476715 -215.18362 0 29200 -215.18362 -215.18362 -3.0049731e-05 -0.0011404132 0.001423838 -0.00037357393 -215.18362 0 29296 -215.18362 -215.18362 -3.3912574e-08 7.6018106e-07 -8.1830161e-07 -4.3617172e-08 -215.18362 0 Loop time of 18.9535 on 1 procs for 472 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.183619206 -215.183619531 -215.183619531 Force two-norm initial, final = 0.00926591 4.21489e-09 Force max component initial, final = 0.00767359 2.54664e-09 Final line search alpha, max atom move = 1 2.54664e-09 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.988 | 17.988 | 17.988 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33745 | 0.33745 | 0.33745 | 0.0 | 1.78 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.01 Other | | 0.627 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29296 -215.18311 -215.18311 0.22510035 -1.4663833 0.93276825 1.2089161 -215.18311 0 29300 -215.18312 -215.18312 0.046407267 -0.34326896 0.065391508 0.41709925 -215.18312 0 29400 -215.18312 -215.18312 0.0022991065 0.01355009 -0.018454641 0.011801871 -215.18312 0 29500 -215.18312 -215.18312 0.0017186979 0.0023434872 0.00083430279 0.0019783037 -215.18312 0 29600 -215.18312 -215.18312 6.5359819e-05 -0.00043199875 0.00044207806 0.00018600015 -215.18312 0 29700 -215.18312 -215.18312 -4.8623089e-05 -0.00082965118 -0.00024864093 0.00093242284 -215.18312 0 29800 -215.18312 -215.18312 -5.5300813e-08 -5.0503516e-08 -9.5699402e-08 -1.9699522e-08 -215.18312 0 29811 -215.18312 -215.18312 5.3381023e-08 5.9767044e-08 9.9090808e-08 1.285217e-09 -215.18312 0 Loop time of 20.692 on 1 procs for 515 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.18311493 -215.183115127 -215.183115127 Force two-norm initial, final = 0.00665821 3.6213e-10 Force max component initial, final = 0.00456356 3.08382e-10 Final line search alpha, max atom move = 1 3.08382e-10 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.691 | 19.691 | 19.691 | 0.0 | 95.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21253 | 0.21253 | 0.21253 | 0.0 | 1.03 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0013647 | 0.0013647 | 0.0013647 | 0.0 | 0.01 Other | | 0.7864 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29811 -215.18282 -215.18282 0.1351531 -0.87012288 0.54055745 0.73502474 -215.18282 0 29900 -215.18282 -215.18282 0.033441955 -0.0034763486 0.037742702 0.066059512 -215.18282 0 30000 -215.18282 -215.18282 -0.0027381885 -0.0034694666 -0.0021672503 -0.0025778486 -215.18282 0 30100 -215.18282 -215.18282 -8.275706e-06 3.3143911e-05 -3.1845057e-05 -2.6125973e-05 -215.18282 0 30200 -215.18282 -215.18282 -6.8011781e-07 1.5491785e-06 -3.6997803e-06 1.1024841e-07 -215.18282 0 30300 -215.18282 -215.18282 4.6400133e-08 4.7591604e-08 4.2146718e-08 4.9462077e-08 -215.18282 0 30400 -215.18282 -215.18282 7.9087421e-09 2.6201485e-09 1.3518366e-08 7.587712e-09 -215.18282 0 30448 -215.18282 -215.18282 4.7465723e-10 4.6677531e-10 -5.7550904e-11 1.0147473e-09 -215.18282 0 Loop time of 25.5773 on 1 procs for 637 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182818105 -215.182818214 -215.182818214 Force two-norm initial, final = 0.00399007 5.62535e-12 Force max component initial, final = 0.00270793 3.15802e-12 Final line search alpha, max atom move = 1 3.15802e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.082 | 24.082 | 24.082 | 0.0 | 94.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3467 | 0.3467 | 0.3467 | 0.0 | 1.36 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.0016775 | 0.0016775 | 0.0016775 | 0.0 | 0.01 Other | | 1.147 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73874 ave 73874 max 73874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73874 Ave neighs/atom = 636.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30448 -215.18273 -215.18273 0.044876163 -0.27294743 0.14813055 0.25944537 -215.18273 0 30500 -215.18273 -215.18273 0.00086260424 0.0071082493 0.0037349252 -0.0082553618 -215.18273 0 30600 -215.18273 -215.18273 0.00026960528 -5.6822922e-05 4.2673822e-05 0.00082296493 -215.18273 0 30602 -215.18273 -215.18273 0.0017100138 0.0031043913 0.00057929121 0.0014463589 -215.18273 0 Loop time of 6.20211 on 1 procs for 154 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182729459 -215.182729524 -215.182729524 Force two-norm initial, final = 0.00138415 1.10395e-05 Force max component initial, final = 0.000849447 9.66128e-06 Final line search alpha, max atom move = 1 9.66128e-06 Iterations, force evaluations = 154 308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7698 | 5.7698 | 5.7698 | 0.0 | 93.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078147 | 0.078147 | 0.078147 | 0.0 | 1.26 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.01 Other | | 0.3537 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30602 -215.18285 -215.18285 -0.04378726 0.32752421 -0.24372488 -0.21516111 -215.18285 0 30700 -215.18285 -215.18285 0.003173596 0.0077315172 -0.03088565 0.032674921 -215.18285 0 30800 -215.18285 -215.18285 -4.0219032e-06 -1.1515549e-05 0.00010671497 -0.00010726513 -215.18285 0 30900 -215.18285 -215.18285 -1.2459688e-05 -1.2867371e-05 -1.4104268e-05 -1.0407427e-05 -215.18285 0 31000 -215.18285 -215.18285 -3.7326578e-06 -5.1964733e-06 -4.7962204e-06 -1.2052797e-06 -215.18285 0 31100 -215.18285 -215.18285 -1.0938526e-09 9.095181e-09 -2.3413009e-09 -1.0035438e-08 -215.18285 0 31114 -215.18285 -215.18285 1.8572091e-08 4.5099897e-08 -4.5492505e-08 5.6108881e-08 -215.18285 0 Loop time of 20.6071 on 1 procs for 512 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182849211 -215.182849276 -215.182849276 Force two-norm initial, final = 0.00155013 2.96482e-10 Force max component initial, final = 0.0010193 1.74618e-10 Final line search alpha, max atom move = 1 1.74618e-10 Iterations, force evaluations = 512 1023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.441 | 19.441 | 19.441 | 0.0 | 94.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32535 | 0.32535 | 0.32535 | 0.0 | 1.58 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.00139 | 0.00139 | 0.00139 | 0.0 | 0.01 Other | | 0.8389 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31114 -215.18318 -215.18318 -0.13573333 0.92124996 -0.63653515 -0.69191479 -215.18318 0 31200 -215.18318 -215.18318 0.013164724 0.0096715691 -0.00061838634 0.030440988 -215.18318 0 31300 -215.18318 -215.18318 1.5167917e-06 -0.00025568605 0.0001171207 0.00014311572 -215.18318 0 31400 -215.18318 -215.18318 -3.2813446e-05 -2.4182068e-05 -9.4648027e-05 2.0389758e-05 -215.18318 0 31500 -215.18318 -215.18318 1.3855023e-07 1.6188511e-06 -1.3426439e-06 1.3944349e-07 -215.18318 0 31600 -215.18318 -215.18318 1.0019911e-08 -2.9672249e-08 -1.629001e-08 7.6021991e-08 -215.18318 0 31700 -215.18318 -215.18318 1.6917879e-09 1.7229466e-09 -3.0017979e-09 6.3542151e-09 -215.18318 0 31719 -215.18318 -215.18318 1.1364097e-08 1.4319734e-08 1.2028728e-08 7.743828e-09 -215.18318 0 Loop time of 24.3157 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.183177061 -215.183177172 -215.183177172 Force two-norm initial, final = 0.00416372 7.15472e-11 Force max component initial, final = 0.00286705 4.45647e-11 Final line search alpha, max atom move = 1 4.45647e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.905 | 22.905 | 22.905 | 0.0 | 94.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31469 | 0.31469 | 0.31469 | 0.0 | 1.29 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.022018 | 0.022018 | 0.022018 | 0.0 | 0.09 Other | | 1.073 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31719 -215.18371 -215.18371 -0.2255999 1.5168253 -1.0283585 -1.1652666 -215.18371 0 31800 -215.18371 -215.18371 -0.016121477 0.029749113 -0.056596012 -0.02151753 -215.18371 0 31900 -215.18371 -215.18371 -0.0022626422 -0.0036470291 -0.0009971206 -0.002143777 -215.18371 0 32000 -215.18371 -215.18371 0.00038556952 0.00094667096 0.0017557922 -0.0015457546 -215.18371 0 32100 -215.18371 -215.18371 8.5301553e-05 2.3441209e-06 0.00017463122 7.8929316e-05 -215.18371 0 32200 -215.18371 -215.18371 -5.5906439e-09 5.6711673e-08 -1.0630506e-07 3.2821458e-08 -215.18371 0 32300 -215.18371 -215.18371 -2.0843886e-08 -4.6770288e-08 -5.4808076e-09 -1.0280561e-08 -215.18371 0 32400 -215.18371 -215.18371 -8.97396e-10 -5.0559357e-09 -1.2711342e-09 3.6348819e-09 -215.18371 0 32500 -215.18371 -215.18371 6.8979191e-09 1.2969065e-08 4.8741257e-09 2.8505666e-09 -215.18371 0 32545 -215.18371 -215.18371 -2.5414737e-10 -4.2842229e-09 -1.8012937e-10 3.7019102e-09 -215.18371 0 Loop time of 33.1403 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.183712203 -215.183712403 -215.183712403 Force two-norm initial, final = 0.00683016 1.78826e-11 Force max component initial, final = 0.00472055 1.33329e-11 Final line search alpha, max atom move = 1 1.33329e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.251 | 31.251 | 31.251 | 0.0 | 94.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.5841 | 0.5841 | 0.5841 | 0.0 | 1.76 Output | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.00 Modify | 0.0021751 | 0.0021751 | 0.0021751 | 0.0 | 0.01 Other | | 1.303 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32545 -215.18445 -215.18445 0.06088234 2.5166923 -1.3581706 -0.97587469 -215.18445 0 32600 -215.18446 -215.18446 -0.050711542 0.07763202 -0.052503031 -0.17726362 -215.18446 0 32700 -215.18446 -215.18446 -0.0023072851 -0.0039244496 -0.0020324522 -0.00096495352 -215.18446 0 32800 -215.18446 -215.18446 -0.0002984025 -0.00027455112 -0.00051161506 -0.00010904131 -215.18446 0 32900 -215.18446 -215.18446 0.00068715538 0.00066814153 0.00067484526 0.00071847936 -215.18446 0 33000 -215.18446 -215.18446 -4.2055225e-09 -1.1191577e-10 -9.5023889e-09 -3.002263e-09 -215.18446 0 33100 -215.18446 -215.18446 2.5700365e-08 7.5251581e-08 3.8407591e-08 -3.6558075e-08 -215.18446 0 33200 -215.18446 -215.18446 3.1014331e-09 2.6163395e-09 3.4751332e-09 3.2128265e-09 -215.18446 0 33300 -215.18446 -215.18446 -9.0155991e-10 -1.6584873e-09 5.7069571e-09 -6.7531495e-09 -215.18446 0 33328 -215.18446 -215.18446 6.8422969e-09 1.3371628e-08 -1.418773e-08 2.1342992e-08 -215.18446 0 Loop time of 31.4395 on 1 procs for 783 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.184454824 -215.184455155 -215.184455155 Force two-norm initial, final = 0.00948673 9.04021e-11 Force max component initial, final = 0.00783225 6.64222e-11 Final line search alpha, max atom move = 1 6.64222e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.461 | 29.461 | 29.461 | 0.0 | 93.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63214 | 0.63214 | 0.63214 | 0.0 | 2.01 Output | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.00 Modify | 0.0021472 | 0.0021472 | 0.0021472 | 0.0 | 0.01 Other | | 1.344 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 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 : 33328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33328 -215.1854 -215.1854 -0.40708571 2.6982295 -1.8105706 -2.1089161 -215.1854 0 33400 -215.1854 -215.1854 0.038628084 0.11377927 0.0045800653 -0.0024750838 -215.1854 0 33500 -215.1854 -215.1854 0.00048323047 0.00085108879 0.0020126547 -0.0014140521 -215.1854 0 33600 -215.1854 -215.1854 0.00030886616 0.00025000247 0.00046672939 0.00020986662 -215.1854 0 33700 -215.1854 -215.1854 2.062514e-08 3.5845989e-07 2.6881471e-07 -5.6539918e-07 -215.1854 0 33800 -215.1854 -215.1854 9.888521e-09 1.4951368e-08 5.7532746e-09 8.9609209e-09 -215.1854 0 33900 -215.1854 -215.1854 4.4944553e-09 4.1033013e-09 3.4507008e-09 5.9293639e-09 -215.1854 0 33910 -215.1854 -215.1854 1.1487776e-09 -4.681151e-10 4.2685403e-10 3.4875937e-09 -215.1854 0 Loop time of 23.414 on 1 procs for 582 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.18540284 -215.185403348 -215.185403348 Force two-norm initial, final = 0.0121548 1.14562e-11 Force max component initial, final = 0.00839722 1.08539e-11 Final line search alpha, max atom move = 1 1.08539e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.323 | 22.323 | 22.323 | 0.0 | 95.34 Neigh | 0.0038822 | 0.0038822 | 0.0038822 | 0.0 | 0.02 Comm | 0.3658 | 0.3658 | 0.3658 | 0.0 | 1.56 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.0014331 | 0.0014331 | 0.0014331 | 0.0 | 0.01 Other | | 0.7193 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 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 : 33910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33910 -215.18655 -215.18655 -0.49440812 3.2856566 -2.1998734 -2.5690076 -215.18655 0 34000 -215.18655 -215.18655 0.062531613 0.14351899 0.010108465 0.033967388 -215.18655 0 34100 -215.18655 -215.18655 -0.0040899771 0.0044828152 0.0066835133 -0.02343626 -215.18655 0 34144 -215.18655 -215.18655 -0.00076272181 0.002476567 -0.0035839532 -0.0011807792 -215.18655 0 Loop time of 9.49252 on 1 procs for 234 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.186552587 -215.18655331 -215.18655331 Force two-norm initial, final = 0.01479 3.29742e-05 Force max component initial, final = 0.0102253 1.11537e-05 Final line search alpha, max atom move = 1 1.11537e-05 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7587 | 8.7587 | 8.7587 | 0.0 | 92.27 Neigh | 0.0692 | 0.0692 | 0.0692 | 0.0 | 0.73 Comm | 0.20572 | 0.20572 | 0.20572 | 0.0 | 2.17 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.01 Other | | 0.4582 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74090 ave 74090 max 74090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74090 Ave neighs/atom = 638.707 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 : 34144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34144 -215.1879 -215.1879 -0.77051055 3.8298267 -2.5992515 -3.5421068 -215.1879 0 34200 -215.1879 -215.1879 -0.000132075 -0.016887149 -0.0079462753 0.0244372 -215.1879 0 34300 -215.1879 -215.1879 -0.005319102 -0.0027248645 -0.0038728407 -0.0093596007 -215.1879 0 34400 -215.1879 -215.1879 -0.0017975298 -0.0083231941 -0.0012687862 0.0041993908 -215.1879 0 34500 -215.1879 -215.1879 -0.00011303369 -8.4549496e-05 -0.00015140337 -0.00010314819 -215.1879 0 34600 -215.1879 -215.1879 0.00030620686 0.00024511938 0.00016585279 0.00050764841 -215.1879 0 34700 -215.1879 -215.1879 1.2686943e-07 2.032133e-07 1.4915315e-08 1.6247967e-07 -215.1879 0 34800 -215.1879 -215.1879 2.30932e-08 3.6791789e-08 3.0193334e-08 2.2944771e-09 -215.1879 0 34900 -215.1879 -215.1879 3.7200232e-09 1.5399863e-09 7.4102133e-09 2.2098701e-09 -215.1879 0 34979 -215.1879 -215.1879 -1.9728897e-10 -6.4345752e-10 -6.3007797e-10 6.8166857e-10 -215.1879 0 Loop time of 33.4976 on 1 procs for 835 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.187901504 -215.187902533 -215.187902533 Force two-norm initial, final = 0.0182672 4.0561e-12 Force max component initial, final = 0.0119188 2.12143e-12 Final line search alpha, max atom move = 1 2.12143e-12 Iterations, force evaluations = 835 1669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.388 | 31.388 | 31.388 | 0.0 | 93.70 Neigh | 0.064889 | 0.064889 | 0.064889 | 0.0 | 0.19 Comm | 0.58139 | 0.58139 | 0.58139 | 0.0 | 1.74 Output | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.00 Modify | 0.0022948 | 0.0022948 | 0.0022948 | 0.0 | 0.01 Other | | 1.461 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74106 ave 74106 max 74106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74106 Ave neighs/atom = 638.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34979 -215.18945 -215.18945 -0.94988724 4.3858718 -2.9862753 -4.2492583 -215.18945 0 35000 -215.18945 -215.18945 -0.1538771 0.086050838 -0.24588776 -0.30179436 -215.18945 0 35100 -215.18945 -215.18945 -0.0020428938 -0.00032651482 -0.048932572 0.043130405 -215.18945 0 35186 -215.18945 -215.18945 -0.0011192528 -0.00034757581 -0.0014938944 -0.0015162882 -215.18945 0 Loop time of 8.37712 on 1 procs for 207 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.189446868 -215.189448252 -215.189448252 Force two-norm initial, final = 0.0212942 1.14747e-05 Force max component initial, final = 0.0136492 4.71885e-06 Final line search alpha, max atom move = 1 4.71885e-06 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9318 | 7.9318 | 7.9318 | 0.0 | 94.68 Neigh | 0.048709 | 0.048709 | 0.048709 | 0.0 | 0.58 Comm | 0.07634 | 0.07634 | 0.07634 | 0.0 | 0.91 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.01 Other | | 0.3196 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74106 ave 74106 max 74106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74106 Ave neighs/atom = 638.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35186 -215.19118 -215.19118 -0.75097806 5.020642 -3.361326 -3.9122502 -215.19118 0 35200 -215.19119 -215.19119 -0.0548345 -0.19682895 -0.043442329 0.075767782 -215.19119 0 35300 -215.19119 -215.19119 0.017574314 0.02046601 0.053097155 -0.020840223 -215.19119 0 35400 -215.19119 -215.19119 0.00089804291 0.00083164914 0.0009818365 0.0008806431 -215.19119 0 35455 -215.19119 -215.19119 2.8465766e-05 0.00024281742 -4.7197283e-05 -0.00011022284 -215.19119 0 Loop time of 10.8831 on 1 procs for 269 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.191184365 -215.191185965 -215.191185965 Force two-norm initial, final = 0.0225646 9.29616e-07 Force max component initial, final = 0.0156246 7.55647e-07 Final line search alpha, max atom move = 1 7.55647e-07 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.246 | 10.246 | 10.246 | 0.0 | 94.14 Neigh | 0.044513 | 0.044513 | 0.044513 | 0.0 | 0.41 Comm | 0.091454 | 0.091454 | 0.091454 | 0.0 | 0.84 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.01 Other | | 0.5006 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74098 ave 74098 max 74098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74098 Ave neighs/atom = 638.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35455 -215.19311 -215.19311 -1.0199962 5.3830484 -3.7738979 -4.6691392 -215.19311 0 35500 -215.19311 -215.19311 -0.099732862 0.25478687 -0.40601796 -0.1479675 -215.19311 0 35600 -215.19311 -215.19311 -0.12203754 -0.20853413 -0.18499587 0.027417362 -215.19311 0 35700 -215.19311 -215.19311 -0.0025150659 -0.0057787257 -0.0033788878 0.0016124159 -215.19311 0 35800 -215.19311 -215.19311 0.00021775619 0.001838558 -0.0047975859 0.0036122965 -215.19311 0 35900 -215.19311 -215.19311 2.6942825e-05 -1.2345841e-05 0.0019287325 -0.0018355582 -215.19311 0 35913 -215.19311 -215.19311 -0.0012205748 -0.0015074363 -0.00063445474 -0.0015198333 -215.19311 0 Loop time of 18.5173 on 1 procs for 458 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.193109289 -215.19311131 -215.19311131 Force two-norm initial, final = 0.0252752 7.55918e-06 Force max component initial, final = 0.0167524 4.72984e-06 Final line search alpha, max atom move = 1 4.72984e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.385 | 17.385 | 17.385 | 0.0 | 93.89 Neigh | 0.048598 | 0.048598 | 0.048598 | 0.0 | 0.26 Comm | 0.36498 | 0.36498 | 0.36498 | 0.0 | 1.97 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.01 Other | | 0.7171 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74098 ave 74098 max 74098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74098 Ave neighs/atom = 638.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35913 -215.19522 -215.19522 -1.0087876 5.9661515 -4.2220508 -4.7704637 -215.19522 0 36000 -215.19522 -215.19522 -0.090268604 -0.18643514 0.042340817 -0.12671149 -215.19522 0 36100 -215.19522 -215.19522 -0.019729738 0.002682521 -0.029165366 -0.032706369 -215.19522 0 36200 -215.19522 -215.19522 -0.0090510692 -0.023298856 -0.0037647921 -8.9559516e-05 -215.19522 0 36300 -215.19522 -215.19522 0.0027082721 0.0022572963 0.0025235165 0.0033440035 -215.19522 0 36340 -215.19522 -215.19522 4.8228529e-05 0.00011247646 -7.4284877e-05 0.00010649401 -215.19522 0 Loop time of 17.2198 on 1 procs for 427 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.195219123 -215.195221464 -215.195221464 Force two-norm initial, final = 0.0273592 1.28135e-06 Force max component initial, final = 0.0185669 3.5002e-07 Final line search alpha, max atom move = 1 3.5002e-07 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.288 | 16.288 | 16.288 | 0.0 | 94.59 Neigh | 0.048659 | 0.048659 | 0.048659 | 0.0 | 0.28 Comm | 0.23063 | 0.23063 | 0.23063 | 0.0 | 1.34 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.01 Other | | 0.6508 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74098 ave 74098 max 74098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74098 Ave neighs/atom = 638.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36340 -215.19751 -215.19751 -0.99026866 6.6936336 -4.5048626 -5.1595769 -215.19751 0 36400 -215.19751 -215.19751 0.22918976 0.051383874 0.47304707 0.16313833 -215.19751 0 36500 -215.19751 -215.19751 0.13922041 0.017756617 0.21953204 0.18037258 -215.19751 0 36600 -215.19751 -215.19751 0.024621476 0.068234783 -0.014134073 0.019763718 -215.19751 0 36700 -215.19751 -215.19751 -0.026768047 0.0069366315 -0.061908087 -0.025332687 -215.19751 0 36780 -215.19751 -215.19751 -0.00022077985 -0.00022671116 -0.00024420709 -0.0001914213 -215.19751 0 Loop time of 17.7225 on 1 procs for 440 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.19750645 -215.197509192 -215.197509192 Force two-norm initial, final = 0.0300133 2.66026e-06 Force max component initial, final = 0.0208307 7.59985e-07 Final line search alpha, max atom move = 1 7.59985e-07 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.63 | 16.63 | 16.63 | 0.0 | 93.83 Neigh | 0.044552 | 0.044552 | 0.044552 | 0.0 | 0.25 Comm | 0.26893 | 0.26893 | 0.26893 | 0.0 | 1.52 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0011854 | 0.0011854 | 0.0011854 | 0.0 | 0.01 Other | | 0.7779 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 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 : 36780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36780 -215.19996 -215.19996 -1.0639116 7.2360939 -4.8809291 -5.5468996 -215.19996 0 36800 -215.19997 -215.19997 0.044701175 -0.13119518 0.10800026 0.15729844 -215.19997 0 36900 -215.19997 -215.19997 -0.022543764 0.019680822 -0.031418862 -0.055893253 -215.19997 0 37000 -215.19997 -215.19997 -0.0036676408 0.0035779508 -0.003379648 -0.011201225 -215.19997 0 37100 -215.19997 -215.19997 -0.00030797349 -2.8832245e-05 -0.0022660357 0.0013709474 -215.19997 0 37200 -215.19997 -215.19997 -0.00018094101 -0.00051876367 0.0001749649 -0.00019902427 -215.19997 0 37212 -215.19997 -215.19997 2.1434267e-06 -2.1239073e-05 2.3222855e-05 4.4464984e-06 -215.19997 0 Loop time of 17.5271 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.199964454 -215.199967629 -215.199967629 Force two-norm initial, final = 0.032407 9.42718e-07 Force max component initial, final = 0.0225187 1.86835e-07 Final line search alpha, max atom move = 0.5 9.34174e-08 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.326 | 16.326 | 16.326 | 0.0 | 93.15 Neigh | 0.044581 | 0.044581 | 0.044581 | 0.0 | 0.25 Comm | 0.30127 | 0.30127 | 0.30127 | 0.0 | 1.72 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.00 Modify | 0.0011878 | 0.0011878 | 0.0011878 | 0.0 | 0.01 Other | | 0.8535 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 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 : 37212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37212 -215.20259 -215.20259 -1.1341297 7.7697249 -5.2536953 -5.9184186 -215.20259 0 37300 -215.20259 -215.20259 -0.049477726 0.044653743 -0.41990452 0.2268176 -215.20259 0 37400 -215.20259 -215.20259 -0.061887323 -0.066398787 0.074874024 -0.1941372 -215.20259 0 37500 -215.20259 -215.20259 0.029823325 0.019226365 0.044193102 0.026050508 -215.20259 0 37600 -215.20259 -215.20259 0.00088611223 -0.0025153797 -0.00079568634 0.0059694028 -215.20259 0 37700 -215.20259 -215.20259 0.00039659396 0.00030624719 0.00048407437 0.00039946031 -215.20259 0 37800 -215.20259 -215.20259 2.6339063e-06 4.7206327e-06 3.3831401e-06 -2.0205413e-07 -215.20259 0 37900 -215.20259 -215.20259 -6.832359e-09 -1.1996636e-07 9.9588719e-08 -1.194358e-10 -215.20259 0 38000 -215.20259 -215.20259 -4.0149131e-09 -4.6206109e-09 -4.3803967e-09 -3.0437317e-09 -215.20259 0 38082 -215.20259 -215.20259 1.1651748e-10 2.3787054e-10 -1.2340144e-10 2.3508334e-10 -215.20259 0 Loop time of 35.1007 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.202586594 -215.202590206 -215.202590206 Force two-norm initial, final = 0.0347497 1.6462e-12 Force max component initial, final = 0.0241792 7.40219e-13 Final line search alpha, max atom move = 1 7.40219e-13 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.729 | 32.729 | 32.729 | 0.0 | 93.24 Neigh | 0.048391 | 0.048391 | 0.048391 | 0.0 | 0.14 Comm | 0.60581 | 0.60581 | 0.60581 | 0.0 | 1.73 Output | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.00 Modify | 0.0022681 | 0.0022681 | 0.0022681 | 0.0 | 0.01 Other | | 1.715 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 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 : 38082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38082 -215.20537 -215.20537 -1.2966529 8.1153518 -5.7210567 -6.2842539 -215.20537 0 38100 -215.20537 -215.20537 -0.097015458 -0.21099316 -0.15643582 0.076382606 -215.20537 0 38200 -215.20537 -215.20537 -0.0066919522 0.011445604 -0.027049162 -0.0044722985 -215.20537 0 38292 -215.20537 -215.20537 -0.011697051 -0.0006755016 -0.01620881 -0.018206843 -215.20537 0 Loop time of 8.5376 on 1 procs for 210 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.205366344 -215.205370409 -215.205370409 Force two-norm initial, final = 0.036819 8.09375e-05 Force max component initial, final = 0.0252546 5.66594e-05 Final line search alpha, max atom move = 1 5.66594e-05 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0137 | 8.0137 | 8.0137 | 0.0 | 93.86 Neigh | 0.052592 | 0.052592 | 0.052592 | 0.0 | 0.62 Comm | 0.12179 | 0.12179 | 0.12179 | 0.0 | 1.43 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.01 Other | | 0.3488 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 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 : 38292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38292 -215.2083 -215.2083 -1.2782366 8.8024233 -6.0077945 -6.6293385 -215.2083 0 38300 -215.2083 -215.2083 -0.37186579 -1.2721504 0.028593662 0.12795935 -215.2083 0 38400 -215.2083 -215.2083 -0.054792704 -0.27221831 -0.1541383 0.2619785 -215.2083 0 38500 -215.2083 -215.2083 -0.0030712262 -0.00017750515 0.017344809 -0.026380982 -215.2083 0 38600 -215.2083 -215.2083 -0.0013587061 0.0062673641 -0.01009145 -0.00025203179 -215.2083 0 38700 -215.2083 -215.2083 -0.00011588647 -0.00010224516 -0.0001083617 -0.00013705255 -215.2083 0 38800 -215.2083 -215.2083 -3.457195e-06 -3.4770087e-06 -3.2633658e-06 -3.6312106e-06 -215.2083 0 38859 -215.2083 -215.2083 -1.5240035e-09 -1.6783887e-09 -1.3962224e-09 -1.4973993e-09 -215.2083 0 Loop time of 22.899 on 1 procs for 567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.208295819 -215.208300356 -215.208300356 Force two-norm initial, final = 0.039317 1.51174e-11 Force max component initial, final = 0.0273925 5.2228e-12 Final line search alpha, max atom move = 1 5.2228e-12 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.491 | 21.491 | 21.491 | 0.0 | 93.85 Neigh | 0.068818 | 0.068818 | 0.068818 | 0.0 | 0.30 Comm | 0.36457 | 0.36457 | 0.36457 | 0.0 | 1.59 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.0015385 | 0.0015385 | 0.0015385 | 0.0 | 0.01 Other | | 0.9725 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 38859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38859 -215.21137 -215.21137 -1.3267855 9.3036188 -6.3544024 -6.9295729 -215.21137 0 38900 -215.21137 -215.21137 -0.19068882 -0.1297682 0.088100619 -0.5303989 -215.21137 0 39000 -215.21137 -215.21137 -0.094487499 -0.133994 -0.2536446 0.1041761 -215.21137 0 39100 -215.21137 -215.21137 -0.037005474 -0.017735274 0.052435537 -0.14571668 -215.21137 0 39200 -215.21137 -215.21137 0.041441785 0.036458196 0.043318058 0.0445491 -215.21137 0 39300 -215.21137 -215.21137 4.2468907e-05 -0.00028876139 -0.00021584997 0.00063201808 -215.21137 0 39400 -215.21137 -215.21137 3.7872343e-07 1.3010095e-07 -2.8680945e-07 1.2928788e-06 -215.21137 0 39500 -215.21137 -215.21137 -5.1751015e-09 2.4900134e-08 6.9130251e-09 -4.7338463e-08 -215.21137 0 39528 -215.21137 -215.21137 -1.2690442e-08 -2.3970367e-08 -4.8338572e-09 -9.2671035e-09 -215.21137 0 Loop time of 26.9783 on 1 procs for 669 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.211366521 -215.211371513 -215.211371513 Force two-norm initial, final = 0.0414319 8.21946e-11 Force max component initial, final = 0.028952 7.45901e-11 Final line search alpha, max atom move = 1 7.45901e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.098 | 25.098 | 25.098 | 0.0 | 93.03 Neigh | 0.073355 | 0.073355 | 0.073355 | 0.0 | 0.27 Comm | 0.48175 | 0.48175 | 0.48175 | 0.0 | 1.79 Output | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.00 Modify | 0.001827 | 0.001827 | 0.001827 | 0.0 | 0.01 Other | | 1.323 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74122 ave 74122 max 74122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74122 Ave neighs/atom = 638.983 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 : 39528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39528 -215.21457 -215.21457 -1.4306636 9.6543461 -6.713228 -7.233109 -215.21457 0 39600 -215.21458 -215.21458 0.14260876 0.2151565 0.12569043 0.086979365 -215.21458 0 39700 -215.21458 -215.21458 0.0042135694 0.0046255027 0.0068380406 0.0011771648 -215.21458 0 39800 -215.21458 -215.21458 0.0046983381 0.0012922054 0.015579382 -0.0027765734 -215.21458 0 39900 -215.21458 -215.21458 6.3778695e-05 0.00093094404 -0.0032016221 0.0024620142 -215.21458 0 40000 -215.21458 -215.21458 -2.5225389e-06 1.237511e-05 3.365089e-06 -2.3307816e-05 -215.21458 0 40100 -215.21458 -215.21458 -1.381136e-07 -8.416258e-07 -1.5787717e-07 5.8516216e-07 -215.21458 0 40200 -215.21458 -215.21458 1.7791183e-07 4.8795996e-07 1.8616789e-07 -1.4039236e-07 -215.21458 0 40300 -215.21458 -215.21458 3.555904e-07 2.1051773e-07 7.1313653e-07 1.4311693e-07 -215.21458 0 40321 -215.21458 -215.21458 -1.9706009e-09 2.4583707e-09 -7.0399192e-10 -7.6661815e-09 -215.21458 0 Loop time of 32.0213 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.214569902 -215.214575345 -215.214575345 Force two-norm initial, final = 0.0432433 3.33508e-11 Force max component initial, final = 0.0300431 2.38565e-11 Final line search alpha, max atom move = 1 2.38565e-11 Iterations, force evaluations = 793 1585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.135 | 30.135 | 30.135 | 0.0 | 94.11 Neigh | 0.093542 | 0.093542 | 0.093542 | 0.0 | 0.29 Comm | 0.55717 | 0.55717 | 0.55717 | 0.0 | 1.74 Output | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.00 Modify | 0.0021861 | 0.0021861 | 0.0021861 | 0.0 | 0.01 Other | | 1.233 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74098 ave 74098 max 74098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74098 Ave neighs/atom = 638.776 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 : 40321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40321 -215.2179 -215.2179 -1.436221 10.263896 -7.0678007 -7.5047578 -215.2179 0 40400 -215.2179 -215.2179 -0.023184549 -0.073815009 -0.01882855 0.023089911 -215.2179 0 40500 -215.2179 -215.2179 0.0044857158 0.030532213 0.04704383 -0.064118895 -215.2179 0 40600 -215.2179 -215.2179 0.00033263182 6.6609301e-05 -0.001075636 0.0020069221 -215.2179 0 40700 -215.2179 -215.2179 2.6300441e-05 -0.00055699465 0.00067460432 -3.8708348e-05 -215.2179 0 40800 -215.2179 -215.2179 5.0926821e-09 8.3276896e-09 2.833722e-08 -2.1386864e-08 -215.2179 0 40812 -215.2179 -215.2179 8.2906969e-09 7.9096162e-08 1.3250659e-07 -1.8673066e-07 -215.2179 0 Loop time of 19.8895 on 1 procs for 491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.217896862 -215.217902768 -215.217902768 Force two-norm initial, final = 0.0455571 7.55925e-10 Force max component initial, final = 0.0319397 5.81085e-10 Final line search alpha, max atom move = 1 5.81085e-10 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.597 | 18.597 | 18.597 | 0.0 | 93.50 Neigh | 0.077013 | 0.077013 | 0.077013 | 0.0 | 0.39 Comm | 0.40565 | 0.40565 | 0.40565 | 0.0 | 2.04 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.0013297 | 0.0013297 | 0.0013297 | 0.0 | 0.01 Other | | 0.8086 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74114 ave 74114 max 74114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74114 Ave neighs/atom = 638.914 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 : 40812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40812 -215.22134 -215.22134 -1.4841756 10.724296 -7.4177861 -7.7590364 -215.22134 0 40900 -215.22134 -215.22134 -0.17529677 -0.22805315 -0.051081951 -0.2467552 -215.22134 0 41000 -215.22134 -215.22134 -0.011654906 0.0048982713 -0.026313882 -0.013549107 -215.22134 0 41100 -215.22134 -215.22134 -0.017167889 -0.031823228 0.008963469 -0.028643907 -215.22134 0 41200 -215.22134 -215.22134 0.00088655165 0.00022028877 -0.00055603266 0.0029953988 -215.22134 0 41300 -215.22134 -215.22134 7.6914349e-06 -1.0689408e-05 4.4217921e-05 -1.0454208e-05 -215.22134 0 41400 -215.22134 -215.22134 3.7127455e-07 2.0540064e-07 5.6555847e-07 3.4286453e-07 -215.22134 0 41455 -215.22134 -215.22134 -3.492221e-09 -2.9066496e-09 -3.5229952e-09 -4.0470182e-09 -215.22134 0 Loop time of 25.9629 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.221337242 -215.221343588 -215.221343588 Force two-norm initial, final = 0.0475127 4.99746e-11 Force max component initial, final = 0.0333721 1.25938e-11 Final line search alpha, max atom move = 1 1.25938e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.477 | 24.477 | 24.477 | 0.0 | 94.28 Neigh | 0.072725 | 0.072725 | 0.072725 | 0.0 | 0.28 Comm | 0.27883 | 0.27883 | 0.27883 | 0.0 | 1.07 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0016351 | 0.0016351 | 0.0016351 | 0.0 | 0.01 Other | | 1.132 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74122 ave 74122 max 74122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74122 Ave neighs/atom = 638.983 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 : 41455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41455 -215.22488 -215.22488 -1.5275724 11.169718 -7.7628857 -7.9895498 -215.22488 0 41500 -215.22489 -215.22489 0.054638459 0.21727263 0.63816615 -0.6915234 -215.22489 0 41600 -215.22489 -215.22489 -0.013533644 -0.014585253 -0.01506424 -0.010951439 -215.22489 0 41700 -215.22489 -215.22489 0.0014424519 0.0062476201 -0.0076982357 0.0057779713 -215.22489 0 41800 -215.22489 -215.22489 0.00027135598 0.0001091284 0.00070887184 -3.9323051e-06 -215.22489 0 41815 -215.22489 -215.22489 2.4345057e-06 -5.8670814e-07 5.4022222e-06 2.4880031e-06 -215.22489 0 Loop time of 14.6123 on 1 procs for 360 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.22488068 -215.224887449 -215.224887449 Force two-norm initial, final = 0.0493905 3.68379e-07 Force max component initial, final = 0.0347578 9.30649e-08 Final line search alpha, max atom move = 1 9.30649e-08 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.935 | 13.935 | 13.935 | 0.0 | 95.36 Neigh | 0.072599 | 0.072599 | 0.072599 | 0.0 | 0.50 Comm | 0.1507 | 0.1507 | 0.1507 | 0.0 | 1.03 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.01 Other | | 0.4528 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74122 ave 74122 max 74122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74122 Ave neighs/atom = 638.983 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 : 41815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41815 -215.22852 -215.22852 -1.61404 11.461113 -8.1027722 -8.2004611 -215.22852 0 41900 -215.22852 -215.22852 0.074026375 0.085212046 0.078917149 0.057949931 -215.22852 0 42000 -215.22852 -215.22852 0.046828124 0.078138189 -0.012474648 0.07482083 -215.22852 0 42100 -215.22852 -215.22852 0.015472922 0.048603026 -0.02955836 0.027374101 -215.22852 0 42195 -215.22852 -215.22852 0.00017794836 -0.00040586167 0.00083029914 0.00010940762 -215.22852 0 Loop time of 15.4551 on 1 procs for 380 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.228516749 -215.228523904 -215.228523904 Force two-norm initial, final = 0.0508929 4.4683e-06 Force max component initial, final = 0.0356643 2.58375e-06 Final line search alpha, max atom move = 1 2.58375e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.418 | 14.418 | 14.418 | 0.0 | 93.29 Neigh | 0.10172 | 0.10172 | 0.10172 | 0.0 | 0.66 Comm | 0.3119 | 0.3119 | 0.3119 | 0.0 | 2.02 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 0.01 Other | | 0.6222 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74122 ave 74122 max 74122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74122 Ave neighs/atom = 638.983 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 : 42195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42195 -215.23223 -215.23223 -1.6004113 12.009665 -8.4363188 -8.3745804 -215.23223 0 42200 -215.23224 -215.23224 -3.4122112 -4.1323191 -5.7301382 -0.37417634 -215.23224 0 42300 -215.23224 -215.23224 0.0043669648 -0.044219159 -0.033762603 0.091082655 -215.23224 0 42400 -215.23224 -215.23224 0.0001488404 0.00038638666 0.00023275945 -0.0001726249 -215.23224 0 42500 -215.23224 -215.23224 3.9912662e-06 -1.0791597e-06 6.3939402e-07 1.2413564e-05 -215.23224 0 42600 -215.23224 -215.23224 6.2767674e-08 8.0290497e-08 6.4910108e-08 4.3102416e-08 -215.23224 0 42629 -215.23224 -215.23224 -1.2253139e-08 -1.628186e-08 8.8532907e-09 -2.9330849e-08 -215.23224 0 Loop time of 17.602 on 1 procs for 434 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.232233663 -215.2322412 -215.2322412 Force two-norm initial, final = 0.0528907 1.08378e-10 Force max component initial, final = 0.0373709 9.1271e-11 Final line search alpha, max atom move = 1 9.1271e-11 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.634 | 16.634 | 16.634 | 0.0 | 94.50 Neigh | 0.089258 | 0.089258 | 0.089258 | 0.0 | 0.51 Comm | 0.26891 | 0.26891 | 0.26891 | 0.0 | 1.53 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.021539 | 0.021539 | 0.021539 | 0.0 | 0.12 Other | | 0.5879 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74122 ave 74122 max 74122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74122 Ave neighs/atom = 638.983 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 : 42629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42629 -215.23602 -215.23602 -1.441054 12.640954 -8.7656043 -8.1985114 -215.23602 0 42700 -215.23603 -215.23603 -0.081883539 -0.11733941 -0.13300247 0.0046912577 -215.23603 0 42800 -215.23603 -215.23603 -0.10819896 -0.14147844 -0.072661779 -0.11045666 -215.23603 0 42900 -215.23603 -215.23603 -0.012231472 -0.0086275335 0.004022066 -0.032088949 -215.23603 0 43000 -215.23603 -215.23603 0.057261631 0.053394769 0.17931631 -0.060926183 -215.23603 0 43100 -215.23603 -215.23603 0.00026375672 -0.0012498493 0.0031002017 -0.0010590822 -215.23603 0 43200 -215.23603 -215.23603 -2.6225769e-06 -7.0185722e-05 8.759891e-05 -2.5280919e-05 -215.23603 0 43300 -215.23603 -215.23603 -3.0831993e-09 -6.4761728e-08 2.9179093e-07 -2.362788e-07 -215.23603 0 43400 -215.23603 -215.23603 5.9500165e-09 -5.1557712e-08 3.8745931e-08 3.066183e-08 -215.23603 0 43442 -215.23603 -215.23603 2.6501172e-08 5.4169069e-08 -7.5073124e-09 3.2841758e-08 -215.23603 0 Loop time of 32.8156 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.236020104 -215.236027871 -215.236027871 Force two-norm initial, final = 0.0545498 1.98924e-10 Force max component initial, final = 0.0393349 1.68548e-10 Final line search alpha, max atom move = 1 1.68548e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.772 | 30.772 | 30.772 | 0.0 | 93.77 Neigh | 0.052424 | 0.052424 | 0.052424 | 0.0 | 0.16 Comm | 0.50557 | 0.50557 | 0.50557 | 0.0 | 1.54 Output | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.00 Modify | 0.0022175 | 0.0022175 | 0.0022175 | 0.0 | 0.01 Other | | 1.483 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74106 ave 74106 max 74106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74106 Ave neighs/atom = 638.845 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 : 43442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43442 -215.23986 -215.23986 -1.6539475 12.780324 -9.0874502 -8.6547167 -215.23986 0 43500 -215.23987 -215.23987 0.0075725356 0.023091526 -0.0098739314 0.0095000121 -215.23987 0 43600 -215.23987 -215.23987 -0.011617012 -0.059559582 -0.054106771 0.078815317 -215.23987 0 43700 -215.23987 -215.23987 0.0042848671 0.00016079649 0.0073354762 0.0053583286 -215.23987 0 43800 -215.23987 -215.23987 -1.5560957e-05 0.00060081382 -0.00063034454 -1.7152147e-05 -215.23987 0 43900 -215.23987 -215.23987 -1.6304562e-10 -2.9569321e-09 -4.0264994e-09 6.4942947e-09 -215.23987 0 44000 -215.23987 -215.23987 1.0901295e-08 2.7524129e-09 2.11682e-08 8.7832721e-09 -215.23987 0 44100 -215.23987 -215.23987 -2.8959438e-09 -1.5237586e-08 5.8379693e-09 7.1178551e-10 -215.23987 0 44141 -215.23987 -215.23987 9.4532702e-10 8.3261943e-11 1.5873102e-09 1.1654089e-09 -215.23987 0 Loop time of 28.1578 on 1 procs for 699 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.239863404 -215.239871588 -215.239871588 Force two-norm initial, final = 0.0560463 9.16985e-12 Force max component initial, final = 0.0397682 4.93933e-12 Final line search alpha, max atom move = 1 4.93933e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.613 | 26.613 | 26.613 | 0.0 | 94.51 Neigh | 0.048606 | 0.048606 | 0.048606 | 0.0 | 0.17 Comm | 0.3666 | 0.3666 | 0.3666 | 0.0 | 1.30 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0018964 | 0.0018964 | 0.0018964 | 0.0 | 0.01 Other | | 1.127 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 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 : 44141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44141 -215.24375 -215.24375 -1.6712362 13.138452 -9.4030709 -8.7490895 -215.24375 0 44200 -215.24376 -215.24376 -0.015892974 0.02641923 0.01110771 -0.085205862 -215.24376 0 44300 -215.24376 -215.24376 0.00024358893 -0.0015205371 0.0023460391 -9.4735179e-05 -215.24376 0 44400 -215.24376 -215.24376 4.2798212e-06 -1.4030995e-06 6.3206074e-06 7.9219556e-06 -215.24376 0 44500 -215.24376 -215.24376 -6.7463257e-07 2.8214935e-06 -2.1136803e-06 -2.7317109e-06 -215.24376 0 44600 -215.24376 -215.24376 2.2803506e-08 7.4292647e-08 2.182941e-08 -2.7711539e-08 -215.24376 0 44670 -215.24376 -215.24376 2.1086114e-09 4.6478481e-09 1.9633351e-10 1.4816525e-09 -215.24376 0 Loop time of 21.3596 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.243750111 -215.243758557 -215.243758557 Force two-norm initial, final = 0.0574821 1.65983e-11 Force max component initial, final = 0.0408822 1.44615e-11 Final line search alpha, max atom move = 1 1.44615e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.054 | 20.054 | 20.054 | 0.0 | 93.89 Neigh | 0.068714 | 0.068714 | 0.068714 | 0.0 | 0.32 Comm | 0.28674 | 0.28674 | 0.28674 | 0.0 | 1.34 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0013669 | 0.0013669 | 0.0013669 | 0.0 | 0.01 Other | | 0.9482 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73914 ave 73914 max 73914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73914 Ave neighs/atom = 637.19 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 : 44670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44670 -215.24767 -215.24767 -1.6826708 13.476643 -9.7117231 -8.8129321 -215.24767 0 44700 -215.24767 -215.24767 -0.031935876 -0.040994595 -0.018914495 -0.035898538 -215.24767 0 44800 -215.24768 -215.24768 -0.0037610187 0.0070297242 -0.053770004 0.035457224 -215.24768 0 44900 -215.24768 -215.24768 -0.002819026 0.0076377477 -0.0069312598 -0.0091635658 -215.24768 0 45000 -215.24768 -215.24768 0.00020833375 0.00020690735 0.00027274513 0.00014534879 -215.24768 0 45100 -215.24768 -215.24768 -2.1478422e-08 -8.3687648e-09 -3.2544998e-08 -2.3521505e-08 -215.24768 0 45107 -215.24768 -215.24768 1.5134669e-09 -1.2419985e-08 6.7970032e-09 1.0163382e-08 -215.24768 0 Loop time of 17.7326 on 1 procs for 437 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.247666607 -215.247675269 -215.247675269 Force two-norm initial, final = 0.05882 1.69619e-10 Force max component initial, final = 0.0419341 3.86436e-11 Final line search alpha, max atom move = 1 3.86436e-11 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.809 | 16.809 | 16.809 | 0.0 | 94.79 Neigh | 0.10938 | 0.10938 | 0.10938 | 0.0 | 0.62 Comm | 0.2202 | 0.2202 | 0.2202 | 0.0 | 1.24 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.0012691 | 0.0012691 | 0.0012691 | 0.0 | 0.01 Other | | 0.5929 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73930 ave 73930 max 73930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73930 Ave neighs/atom = 637.328 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 : 45107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45107 -215.2516 -215.2516 -1.6880534 13.794074 -10.013028 -8.8452059 -215.2516 0 45200 -215.25161 -215.25161 -0.098648076 -0.089123917 -0.061361047 -0.14545926 -215.25161 0 45300 -215.25161 -215.25161 -0.035619816 -0.066794926 -0.015550118 -0.024514402 -215.25161 0 45400 -215.25161 -215.25161 -0.096671987 -0.10456014 -0.21848252 0.033026698 -215.25161 0 45500 -215.25161 -215.25161 0.0049959656 0.018866795 -0.012237998 0.0083591003 -215.25161 0 45600 -215.25161 -215.25161 1.9293618e-06 2.0829364e-05 -1.7076425e-05 2.0351469e-06 -215.25161 0 45700 -215.25161 -215.25161 6.3122764e-07 3.4333395e-06 2.0853127e-06 -3.6249693e-06 -215.25161 0 45800 -215.25161 -215.25161 7.6986753e-09 1.5127593e-08 -1.0927629e-08 1.8896062e-08 -215.25161 0 45852 -215.25161 -215.25161 2.4316151e-09 -1.1709515e-09 1.6602512e-08 -8.1367149e-09 -215.25161 0 Loop time of 30.1426 on 1 procs for 745 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.251598897 -215.251607727 -215.251607727 Force two-norm initial, final = 0.0600574 5.92399e-11 Force max component initial, final = 0.0429213 5.16617e-11 Final line search alpha, max atom move = 1 5.16617e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.362 | 28.362 | 28.362 | 0.0 | 94.09 Neigh | 0.097556 | 0.097556 | 0.097556 | 0.0 | 0.32 Comm | 0.40084 | 0.40084 | 0.40084 | 0.0 | 1.33 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.0019879 | 0.0019879 | 0.0019879 | 0.0 | 0.01 Other | | 1.28 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73930 ave 73930 max 73930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73930 Ave neighs/atom = 637.328 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 : 45852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45852 -215.25553 -215.25553 -1.6871935 14.089928 -10.3066 -8.8449086 -215.25553 0 45900 -215.25554 -215.25554 -0.017409843 0.15161478 0.022745516 -0.22658982 -215.25554 0 46000 -215.25554 -215.25554 0.0025391435 -0.0045915381 0.011378375 0.00083059359 -215.25554 0 46100 -215.25554 -215.25554 0.00072129543 -0.0011836602 0.0020618485 0.001285698 -215.25554 0 46200 -215.25554 -215.25554 -0.00010397367 0.00040581924 -0.00049789038 -0.00021984986 -215.25554 0 46300 -215.25554 -215.25554 -7.4033437e-07 -1.9187462e-06 6.5506855e-07 -9.5732544e-07 -215.25554 0 46400 -215.25554 -215.25554 6.3908719e-10 1.2834689e-09 8.1879647e-11 5.5191304e-10 -215.25554 0 46446 -215.25554 -215.25554 -1.302696e-09 -1.5683361e-09 -6.1586082e-10 -1.7238912e-09 -215.25554 0 Loop time of 24.101 on 1 procs for 594 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.255532507 -215.255541453 -215.255541453 Force two-norm initial, final = 0.0611917 1.20161e-11 Force max component initial, final = 0.0438415 5.36405e-12 Final line search alpha, max atom move = 1 5.36405e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.751 | 22.751 | 22.751 | 0.0 | 94.40 Neigh | 0.12603 | 0.12603 | 0.12603 | 0.0 | 0.52 Comm | 0.36391 | 0.36391 | 0.36391 | 0.0 | 1.51 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0016375 | 0.0016375 | 0.0016375 | 0.0 | 0.01 Other | | 0.8581 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73994 ave 73994 max 73994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73994 Ave neighs/atom = 637.879 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 : 46446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46446 -215.25945 -215.25945 -1.6799089 14.363398 -10.592045 -8.8110792 -215.25945 0 46500 -215.25946 -215.25946 0.050487546 0.072650949 0.064563545 0.014248146 -215.25946 0 46600 -215.25946 -215.25946 0.18069178 0.2489605 0.087520947 0.20559389 -215.25946 0 46700 -215.25946 -215.25946 0.0048637309 -0.012347545 0.0048364662 0.022102271 -215.25946 0 46800 -215.25946 -215.25946 -0.00017812772 -0.0001882723 -0.00010556142 -0.00024054944 -215.25946 0 46900 -215.25946 -215.25946 0.00018349063 0.0003018848 0.00010694442 0.00014164267 -215.25946 0 47000 -215.25946 -215.25946 -1.7377978e-06 -3.4739298e-06 -5.167734e-06 3.4282703e-06 -215.25946 0 47100 -215.25946 -215.25946 -7.1463063e-10 -1.4527765e-08 -2.9582149e-09 1.5342088e-08 -215.25946 0 47148 -215.25946 -215.25946 1.7568215e-09 1.5469947e-09 1.5553885e-09 2.1680813e-09 -215.25946 0 Loop time of 28.4729 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.259452504 -215.259461512 -215.259461512 Force two-norm initial, final = 0.0622206 1.29025e-11 Force max component initial, final = 0.0446919 6.74612e-12 Final line search alpha, max atom move = 1 6.74612e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.594 | 26.594 | 26.594 | 0.0 | 93.40 Neigh | 0.12183 | 0.12183 | 0.12183 | 0.0 | 0.43 Comm | 0.53113 | 0.53113 | 0.53113 | 0.0 | 1.87 Output | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.00 Modify | 0.022302 | 0.022302 | 0.022302 | 0.0 | 0.08 Other | | 1.204 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 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 : 47148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47148 -215.26334 -215.26334 -1.6660271 14.613687 -10.868965 -8.7428034 -215.26334 0 47200 -215.26335 -215.26335 0.35730358 0.87450846 -0.041057887 0.23846016 -215.26335 0 47300 -215.26335 -215.26335 0.06213004 -0.0085368868 0.14549701 0.049429994 -215.26335 0 47400 -215.26335 -215.26335 0.019696824 0.037896463 0.0035383434 0.017655666 -215.26335 0 47500 -215.26335 -215.26335 0.0024984061 0.010240964 -0.0042778547 0.0015321092 -215.26335 0 47600 -215.26335 -215.26335 1.3881584e-05 -1.4308737e-06 2.1208741e-05 2.1866886e-05 -215.26335 0 47700 -215.26335 -215.26335 -2.3583029e-07 -3.679416e-06 3.6777551e-06 -7.0582996e-07 -215.26335 0 47800 -215.26335 -215.26335 2.3670149e-08 2.6423459e-08 1.2473136e-08 3.2113852e-08 -215.26335 0 47900 -215.26335 -215.26335 -7.6419007e-09 -2.4304012e-09 -8.0744419e-09 -1.2420859e-08 -215.26335 0 48000 -215.26335 -215.26335 -1.6277906e-09 3.5623078e-10 -1.8465158e-09 -3.3930868e-09 -215.26335 0 48061 -215.26335 -215.26335 -4.4245801e-09 -2.6300558e-09 -5.7948714e-09 -4.8488131e-09 -215.26335 0 Loop time of 36.9262 on 1 procs for 913 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.263343515 -215.26335253 -215.26335253 Force two-norm initial, final = 0.0631423 2.56332e-11 Force max component initial, final = 0.0454702 1.80313e-11 Final line search alpha, max atom move = 1 1.80313e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.896 | 34.896 | 34.896 | 0.0 | 94.50 Neigh | 0.13057 | 0.13057 | 0.13057 | 0.0 | 0.35 Comm | 0.57342 | 0.57342 | 0.57342 | 0.0 | 1.55 Output | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.00 Modify | 0.0023222 | 0.0023222 | 0.0023222 | 0.0 | 0.01 Other | | 1.323 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74202 ave 74202 max 74202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74202 Ave neighs/atom = 639.672 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 : 48061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48061 -215.26719 -215.26719 -1.6453863 14.840017 -11.136957 -8.6392191 -215.26719 0 48100 -215.2672 -215.2672 0.095660089 0.0051897881 0.1631649 0.11862558 -215.2672 0 48200 -215.2672 -215.2672 0.058525824 0.093357699 0.045297266 0.036922508 -215.2672 0 48300 -215.2672 -215.2672 -0.0018054034 0.010041739 -0.0016312586 -0.01382669 -215.2672 0 48400 -215.2672 -215.2672 -0.0001740525 0.00098652005 0.00041646284 -0.0019251404 -215.2672 0 48496 -215.2672 -215.2672 5.6141728e-07 5.2547259e-06 -5.8664758e-06 2.2960017e-06 -215.2672 0 Loop time of 17.6622 on 1 procs for 435 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.267189755 -215.267198719 -215.267198719 Force two-norm initial, final = 0.0639553 2.97251e-08 Force max component initial, final = 0.046174 1.8254e-08 Final line search alpha, max atom move = 1 1.8254e-08 Iterations, force evaluations = 435 869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.584 | 16.584 | 16.584 | 0.0 | 93.90 Neigh | 0.11789 | 0.11789 | 0.11789 | 0.0 | 0.67 Comm | 0.23591 | 0.23591 | 0.23591 | 0.0 | 1.34 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.01 Other | | 0.7228 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74218 ave 74218 max 74218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74218 Ave neighs/atom = 639.81 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 : 48496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48496 -215.27098 -215.27098 -1.6178359 15.04163 -11.395618 -8.4995199 -215.27098 0 48500 -215.27098 -215.27098 3.975631 -2.101617 1.4278496 12.60066 -215.27098 0 48600 -215.27098 -215.27098 0.11932024 0.18138975 0.10065094 0.075920034 -215.27098 0 48700 -215.27098 -215.27098 8.4488212e-06 -0.00016293677 -0.00029099652 0.00047927976 -215.27098 0 48800 -215.27098 -215.27098 2.3060832e-06 5.6342961e-05 -4.322429e-05 -6.2004216e-06 -215.27098 0 48851 -215.27098 -215.27098 2.8325457e-09 7.692856e-09 -4.6559189e-09 5.4607e-09 -215.27098 0 Loop time of 14.4331 on 1 procs for 355 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 = -215.270975046 -215.270983903 -215.270983903 Force two-norm initial, final = 0.0646583 6.01326e-10 Force max component initial, final = 0.0468008 1.25883e-10 Final line search alpha, max atom move = 0.5 6.29413e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.504 | 13.504 | 13.504 | 0.0 | 93.56 Neigh | 0.11801 | 0.11801 | 0.11801 | 0.0 | 0.82 Comm | 0.11752 | 0.11752 | 0.11752 | 0.0 | 0.81 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.00 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.01 Other | | 0.6921 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74218 ave 74218 max 74218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74218 Ave neighs/atom = 639.81 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 : 48851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48851 -215.27468 -215.27468 -1.5832407 15.217774 -11.644523 -8.3229727 -215.27468 0 48900 -215.27469 -215.27469 0.0039844874 0.0055946287 -0.013548219 0.019907053 -215.27469 0 49000 -215.27469 -215.27469 -0.00078856934 -0.0011902068 -0.0014928991 0.00031739782 -215.27469 0 49100 -215.27469 -215.27469 -0.0047584934 -0.00110267 -0.0049744181 -0.0081983921 -215.27469 0 49200 -215.27469 -215.27469 -1.3238408e-05 0.00012282384 -1.9044857e-06 -0.00016063458 -215.27469 0 49249 -215.27469 -215.27469 1.0651474e-08 8.6695623e-08 -1.0585065e-08 -4.4156136e-08 -215.27469 0 Loop time of 16.1229 on 1 procs for 398 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 = -215.274682856 -215.274691549 -215.274691549 Force two-norm initial, final = 0.0652506 2.39243e-08 Force max component initial, final = 0.0473484 4.6448e-09 Final line search alpha, max atom move = 0.5 2.3224e-09 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.149 | 15.149 | 15.149 | 0.0 | 93.96 Neigh | 0.09731 | 0.09731 | 0.09731 | 0.0 | 0.60 Comm | 0.29729 | 0.29729 | 0.29729 | 0.0 | 1.84 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.00 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.01 Other | | 0.5776 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74202 ave 74202 max 74202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74202 Ave neighs/atom = 639.672 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 : 49249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49249 -215.2783 -215.2783 -1.5414768 15.367752 -11.883281 -8.1089017 -215.2783 0 49300 -215.2783 -215.2783 -0.044989141 -0.020680247 -0.25450335 0.14021617 -215.2783 0 49400 -215.2783 -215.2783 -0.0029298167 -0.0010919255 -0.01148254 0.0037850158 -215.2783 0 49500 -215.2783 -215.2783 -0.0067387477 -0.0014146647 -0.0086673806 -0.010134198 -215.2783 0 49512 -215.2783 -215.2783 0.0035523049 0.002477596 0.0033229436 0.0048563751 -215.2783 0 Loop time of 10.7567 on 1 procs for 263 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.278296327 -215.278304924 -215.278304924 Force two-norm initial, final = 0.065732 2.19816e-05 Force max component initial, final = 0.0478146 1.51101e-05 Final line search alpha, max atom move = 1 1.51101e-05 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9539 | 9.9539 | 9.9539 | 0.0 | 92.54 Neigh | 0.0769 | 0.0769 | 0.0769 | 0.0 | 0.71 Comm | 0.26246 | 0.26246 | 0.26246 | 0.0 | 2.44 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.01 Other | | 0.4625 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74202 ave 74202 max 74202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74202 Ave neighs/atom = 639.672 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49512 -215.2818 -215.2818 -1.489366 15.494186 -12.109534 -7.8527498 -215.2818 0 49600 -215.28181 -215.28181 -0.14183019 -0.12190932 -0.21221578 -0.091365469 -215.28181 0 49700 -215.28181 -215.28181 -0.030281051 -0.064747868 -0.008499722 -0.017595562 -215.28181 0 49800 -215.28181 -215.28181 -0.0034931213 0.030046861 -0.01086134 -0.029664884 -215.28181 0 49900 -215.28181 -215.28181 -0.017347031 -0.028455381 -0.006998196 -0.016587517 -215.28181 0 49945 -215.28181 -215.28181 0.00022740438 0.0078829801 -0.0059817441 -0.0012190229 -215.28181 0 Loop time of 17.5615 on 1 procs for 433 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.281798947 -215.281807162 -215.281807162 Force two-norm initial, final = 0.0661024 3.1117e-05 Force max component initial, final = 0.0482075 2.45247e-05 Final line search alpha, max atom move = 1 2.45247e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.334 | 16.334 | 16.334 | 0.0 | 93.01 Neigh | 0.093762 | 0.093762 | 0.093762 | 0.0 | 0.53 Comm | 0.2682 | 0.2682 | 0.2682 | 0.0 | 1.53 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0011919 | 0.0011919 | 0.0011919 | 0.0 | 0.01 Other | | 0.8646 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74162 ave 74162 max 74162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74162 Ave neighs/atom = 639.328 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 : 49945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49945 -215.28517 -215.28517 -1.4362825 15.595256 -12.336089 -7.5680146 -215.28517 0 50000 -215.28518 -215.28518 -0.35401434 -0.77841574 0.11797478 -0.40160206 -215.28518 0 50100 -215.28518 -215.28518 -0.088305038 0.0087004617 -0.19189488 -0.081720696 -215.28518 0 50200 -215.28518 -215.28518 -0.029169311 -0.055820033 -0.0065930885 -0.02509481 -215.28518 0 50300 -215.28518 -215.28518 0.0061210594 0.0059932041 0.0058982854 0.0064716886 -215.28518 0 50396 -215.28518 -215.28518 4.428465e-05 3.8283205e-05 5.0911151e-05 4.3659594e-05 -215.28518 0 Loop time of 18.2422 on 1 procs for 451 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.285172582 -215.285180472 -215.285180472 Force two-norm initial, final = 0.0663997 5.07058e-07 Force max component initial, final = 0.0485215 1.58407e-07 Final line search alpha, max atom move = 1 1.58407e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.007 | 17.007 | 17.007 | 0.0 | 93.23 Neigh | 0.052536 | 0.052536 | 0.052536 | 0.0 | 0.29 Comm | 0.38441 | 0.38441 | 0.38441 | 0.0 | 2.11 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0012398 | 0.0012398 | 0.0012398 | 0.0 | 0.01 Other | | 0.7972 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 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 : 50396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50396 -215.2884 -215.2884 -1.1838074 15.892239 -12.535922 -6.9077389 -215.2884 0 50400 -215.2884 -215.2884 1.7565013 -4.8997533 1.7181424 8.4511148 -215.2884 0 50500 -215.28841 -215.28841 0.19847682 0.31933013 0.069941208 0.20615911 -215.28841 0 50600 -215.28841 -215.28841 0.047092629 0.035511 -0.00052665828 0.10629355 -215.28841 0 50700 -215.28841 -215.28841 -0.0055350371 0.0018026048 -0.010021219 -0.008386497 -215.28841 0 50800 -215.28841 -215.28841 -0.00029945849 0.00058526507 -0.00077559166 -0.0007080489 -215.28841 0 50866 -215.28841 -215.28841 0.00037097615 0.00072609408 -0.00013745243 0.0005242868 -215.28841 0 Loop time of 19.0282 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 = -215.288399843 -215.288407302 -215.288407302 Force two-norm initial, final = 0.0667276 3.2768e-06 Force max component initial, final = 0.0494451 2.2589e-06 Final line search alpha, max atom move = 1 2.2589e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.892 | 17.892 | 17.892 | 0.0 | 94.03 Neigh | 0.052565 | 0.052565 | 0.052565 | 0.0 | 0.28 Comm | 0.32136 | 0.32136 | 0.32136 | 0.0 | 1.69 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.021517 | 0.021517 | 0.021517 | 0.0 | 0.11 Other | | 0.7401 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 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 : 50866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50866 -215.29146 -215.29146 -1.2085065 15.811021 -12.729971 -6.7065697 -215.29146 0 50900 -215.29147 -215.29147 -0.081363037 -0.084847988 -0.22482529 0.06558417 -215.29147 0 51000 -215.29147 -215.29147 -0.033710974 -0.075010428 -0.01162021 -0.014502285 -215.29147 0 51100 -215.29147 -215.29147 -0.027341383 -0.097834935 0.040812659 -0.025001874 -215.29147 0 51200 -215.29147 -215.29147 -0.0063712865 -0.020940022 0.01449466 -0.012668497 -215.29147 0 51300 -215.29147 -215.29147 -1.097209e-05 -0.00011155749 0.00029880145 -0.00022016023 -215.29147 0 51400 -215.29147 -215.29147 9.8466253e-08 7.4633026e-08 7.359868e-08 1.4716705e-07 -215.29147 0 51410 -215.29147 -215.29147 1.6619267e-08 1.8329934e-07 1.1309062e-07 -2.4653216e-07 -215.29147 0 Loop time of 21.9919 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.291464191 -215.291471274 -215.291471274 Force two-norm initial, final = 0.0666794 1.02224e-09 Force max component initial, final = 0.049192 7.67033e-10 Final line search alpha, max atom move = 1 7.67033e-10 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.801 | 20.801 | 20.801 | 0.0 | 94.59 Neigh | 0.060969 | 0.060969 | 0.060969 | 0.0 | 0.28 Comm | 0.33339 | 0.33339 | 0.33339 | 0.0 | 1.52 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.00 Modify | 0.0014369 | 0.0014369 | 0.0014369 | 0.0 | 0.01 Other | | 0.7947 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74122 ave 74122 max 74122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74122 Ave neighs/atom = 638.983 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 : 51410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51410 -215.29435 -215.29435 -1.1315882 15.800528 -12.804095 -6.3911975 -215.29435 0 51500 -215.29435 -215.29435 -0.18531046 -0.39948605 -0.071662424 -0.084782905 -215.29435 0 51600 -215.29435 -215.29435 -0.024666697 -0.045310761 0.018346418 -0.047035747 -215.29435 0 51700 -215.29435 -215.29435 -0.076225772 -0.057486461 -0.072671336 -0.098519521 -215.29435 0 51800 -215.29435 -215.29435 -0.0015930543 -0.025038367 0.011914998 0.008344206 -215.29435 0 51900 -215.29435 -215.29435 -3.9621437e-05 -0.00026245214 0.00020957673 -6.5988902e-05 -215.29435 0 52000 -215.29435 -215.29435 -4.50803e-07 -1.7918757e-06 6.5522257e-07 -2.1575585e-07 -215.29435 0 52074 -215.29435 -215.29435 -3.4834834e-07 -4.4206166e-07 -5.1836764e-07 -8.4615734e-08 -215.29435 0 Loop time of 26.8822 on 1 procs for 664 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.294347649 -215.294354306 -215.294354306 Force two-norm initial, final = 0.0664741 2.35024e-09 Force max component initial, final = 0.049159 1.61284e-09 Final line search alpha, max atom move = 1 1.61284e-09 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.432 | 25.432 | 25.432 | 0.0 | 94.60 Neigh | 0.044723 | 0.044723 | 0.044723 | 0.0 | 0.17 Comm | 0.41993 | 0.41993 | 0.41993 | 0.0 | 1.56 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0017662 | 0.0017662 | 0.0017662 | 0.0 | 0.01 Other | | 0.9839 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 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 : 52074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52074 -215.29703 -215.29703 -1.1422103 15.672303 -13.083071 -6.0158634 -215.29703 0 52100 -215.29704 -215.29704 -0.0021320238 0.010856542 0.0096357649 -0.026888378 -215.29704 0 52200 -215.29704 -215.29704 -0.00036379995 0.00011646748 0.0034377435 -0.0046456109 -215.29704 0 52259 -215.29704 -215.29704 -0.0090610626 -0.0078806074 -0.011642993 -0.007659587 -215.29704 0 Loop time of 7.49609 on 1 procs for 185 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.297033044 -215.297039279 -215.297039279 Force two-norm initial, final = 0.0663476 5.64941e-05 Force max component initial, final = 0.0487598 3.62256e-05 Final line search alpha, max atom move = 1 3.62256e-05 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8795 | 6.8795 | 6.8795 | 0.0 | 91.77 Neigh | 0.0039499 | 0.0039499 | 0.0039499 | 0.0 | 0.05 Comm | 0.20006 | 0.20006 | 0.20006 | 0.0 | 2.67 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.00 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.01 Other | | 0.4119 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74322 ave 74322 max 74322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74322 Ave neighs/atom = 640.707 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 : 52259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52259 -215.2995 -215.2995 -1.3408921 15.608488 -13.817879 -5.813285 -215.2995 0 52300 -215.29951 -215.29951 -0.37643347 -0.18528346 -0.49667533 -0.4473416 -215.29951 0 52400 -215.29951 -215.29951 -0.18558896 -0.45232609 -0.10016338 -0.0042774147 -215.29951 0 52500 -215.29951 -215.29951 -0.084384152 -0.055334533 -0.047241944 -0.15057598 -215.29951 0 52600 -215.29951 -215.29951 -0.056622327 -0.043291753 -0.077243219 -0.049332009 -215.29951 0 52700 -215.29951 -215.29951 -0.0011816466 -0.0056283348 0.0023835901 -0.00030019521 -215.29951 0 52781 -215.29951 -215.29951 0.00058782236 0.00055821064 -0.0013528849 0.0025581413 -215.29951 0 Loop time of 21.1211 on 1 procs for 522 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.29950076 -215.299506763 -215.299506763 Force two-norm initial, final = 0.0674415 1.19886e-05 Force max component initial, final = 0.0485609 7.95892e-06 Final line search alpha, max atom move = 1 7.95892e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.576 | 19.576 | 19.576 | 0.0 | 92.69 Neigh | 0.024407 | 0.024407 | 0.024407 | 0.0 | 0.12 Comm | 0.26114 | 0.26114 | 0.26114 | 0.0 | 1.24 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.021757 | 0.021757 | 0.021757 | 0.0 | 0.10 Other | | 1.237 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74322 ave 74322 max 74322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74322 Ave neighs/atom = 640.707 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 : 52781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52781 -215.30174 -215.30174 -1.3266966 14.895336 -13.587449 -5.2879771 -215.30174 0 52800 -215.30174 -215.30174 0.079386125 0.29093876 -0.68559457 0.63281418 -215.30174 0 52900 -215.30174 -215.30174 -0.062796669 -0.041561629 -0.16390103 0.017072657 -215.30174 0 53000 -215.30174 -215.30174 -0.013581854 0.022194345 -0.0098227007 -0.053117208 -215.30174 0 53100 -215.30174 -215.30174 -0.024055571 -0.025759255 -0.021716056 -0.024691403 -215.30174 0 53200 -215.30174 -215.30174 -0.00018967788 -0.0014916317 -0.0022893604 0.0032119585 -215.30174 0 53251 -215.30174 -215.30174 -2.0687538e-06 -2.3158157e-05 2.1046179e-05 -4.0942835e-06 -215.30174 0 Loop time of 18.9714 on 1 procs for 470 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.301735041 -215.301740336 -215.301740336 Force two-norm initial, final = 0.0649431 1.80146e-07 Force max component initial, final = 0.0463418 7.20433e-08 Final line search alpha, max atom move = 0.5 3.60217e-08 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.041 | 18.041 | 18.041 | 0.0 | 95.10 Neigh | 0.0037251 | 0.0037251 | 0.0037251 | 0.0 | 0.02 Comm | 0.21024 | 0.21024 | 0.21024 | 0.0 | 1.11 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.021546 | 0.021546 | 0.021546 | 0.0 | 0.11 Other | | 0.6945 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74354 ave 74354 max 74354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74354 Ave neighs/atom = 640.983 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 : 53251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53251 -215.30372 -215.30372 -0.8435222 15.425317 -13.517873 -4.4380111 -215.30372 0 53300 -215.30372 -215.30372 0.22712844 0.47058741 -0.10748069 0.3182786 -215.30372 0 53400 -215.30372 -215.30372 0.04895856 -0.038390621 0.16710204 0.018164258 -215.30372 0 53500 -215.30372 -215.30372 0.033463656 0.083314023 -0.009996865 0.027073811 -215.30372 0 53600 -215.30372 -215.30372 0.012579436 0.024790552 0.013926785 -0.0009790293 -215.30372 0 53700 -215.30372 -215.30372 -8.7266121e-05 0.00036928799 -0.00018722724 -0.00044385911 -215.30372 0 53800 -215.30372 -215.30372 5.4096532e-06 8.6396176e-06 2.5956673e-06 4.9936746e-06 -215.30372 0 53900 -215.30372 -215.30372 1.6374336e-09 -2.1595577e-08 1.8178988e-08 8.3288896e-09 -215.30372 0 53999 -215.30372 -215.30372 -4.884662e-10 -1.446962e-09 4.1774429e-09 -4.1958795e-09 -215.30372 0 Loop time of 30.2097 on 1 procs for 748 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.303718058 -215.303722892 -215.303722892 Force two-norm initial, final = 0.0653619 1.95585e-11 Force max component initial, final = 0.0479903 1.30541e-11 Final line search alpha, max atom move = 1 1.30541e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.507 | 28.507 | 28.507 | 0.0 | 94.36 Neigh | 0.024257 | 0.024257 | 0.024257 | 0.0 | 0.08 Comm | 0.41647 | 0.41647 | 0.41647 | 0.0 | 1.38 Output | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.00 Modify | 0.018264 | 0.018264 | 0.018264 | 0.0 | 0.06 Other | | 1.244 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74322 ave 74322 max 74322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74322 Ave neighs/atom = 640.707 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 : 53999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53999 -215.30543 -215.30543 -0.72753553 15.283834 -13.634083 -3.8323583 -215.30543 0 54000 -215.30543 -215.30543 0.8829762 1.0273807 -0.25630911 1.877857 -215.30543 0 54100 -215.30543 -215.30543 -0.0013769785 -0.00056490166 -0.0056047877 0.002038754 -215.30543 0 54200 -215.30543 -215.30543 -0.00027421997 -0.0018786776 8.7377375e-05 0.00096864034 -215.30543 0 54300 -215.30543 -215.30543 -0.0011133516 -0.0016375236 -0.00037010742 -0.0013324237 -215.30543 0 54354 -215.30543 -215.30543 3.6681135e-08 3.2285108e-07 -4.265765e-07 2.1376883e-07 -215.30543 0 Loop time of 14.3813 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.305430558 -215.305434949 -215.305434949 Force two-norm initial, final = 0.0648834 1.97936e-08 Force max component initial, final = 0.0475498 4.25862e-09 Final line search alpha, max atom move = 0.5 2.12931e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.441 | 13.441 | 13.441 | 0.0 | 93.46 Neigh | 0.024313 | 0.024313 | 0.024313 | 0.0 | 0.17 Comm | 0.23885 | 0.23885 | 0.23885 | 0.0 | 1.66 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.01 Other | | 0.6758 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74322 ave 74322 max 74322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74322 Ave neighs/atom = 640.707 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 : 54354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54354 -215.30686 -215.30686 -0.60438762 15.111538 -13.736233 -3.1884678 -215.30686 0 54400 -215.30686 -215.30686 -0.077060387 -0.32319862 0.0076691894 0.08434827 -215.30686 0 54500 -215.30686 -215.30686 -0.0027386807 -0.058297332 0.016302667 0.033778622 -215.30686 0 54571 -215.30686 -215.30686 -0.0029166283 -0.0016616001 -0.0020189525 -0.0050693322 -215.30686 0 Loop time of 8.77494 on 1 procs for 217 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.30685545 -215.306859432 -215.306859432 Force two-norm initial, final = 0.0643458 1.79375e-05 Force max component initial, final = 0.0470136 1.57713e-05 Final line search alpha, max atom move = 1 1.57713e-05 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2355 | 8.2355 | 8.2355 | 0.0 | 93.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21571 | 0.21571 | 0.21571 | 0.0 | 2.46 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.01 Other | | 0.3229 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74322 ave 74322 max 74322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74322 Ave neighs/atom = 640.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54571 -215.30798 -215.30798 -0.0070778928 15.733678 -13.60022 -2.1546923 -215.30798 0 54600 -215.30798 -215.30798 0.0026082943 0.034656811 0.03732071 -0.064152638 -215.30798 0 54700 -215.30798 -215.30798 0.00049781208 0.0095725679 -0.0060066915 -0.0020724402 -215.30798 0 54800 -215.30798 -215.30798 0.0025612092 0.0057316589 0.0011659625 0.00078600606 -215.30798 0 54900 -215.30798 -215.30798 0.0015548837 0.0025823387 0.0009360743 0.0011462381 -215.30798 0 54910 -215.30798 -215.30798 -0.00054076155 -0.00071481023 -0.00062104998 -0.00028642444 -215.30798 0 Loop time of 13.6287 on 1 procs for 339 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.307977742 -215.307981443 -215.307981443 Force two-norm initial, final = 0.0650752 4.00427e-06 Force max component initial, final = 0.048949 2.22369e-06 Final line search alpha, max atom move = 1 2.22369e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.823 | 12.823 | 12.823 | 0.0 | 94.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24896 | 0.24896 | 0.24896 | 0.0 | 1.83 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.01 Other | | 0.5557 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74490 ave 74490 max 74490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74490 Ave neighs/atom = 642.155 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 : 54910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54910 -215.30878 -215.30878 -0.34390316 14.663738 -13.900753 -1.7946952 -215.30878 0 55000 -215.30879 -215.30879 -0.00057313485 -0.011166692 0.016830308 -0.0073830198 -215.30879 0 55100 -215.30879 -215.30879 2.219517e-05 -4.0318708e-05 1.2109502e-05 9.4794715e-05 -215.30879 0 55200 -215.30879 -215.30879 -9.4808004e-06 6.8175573e-06 -4.7756808e-05 1.2496849e-05 -215.30879 0 55300 -215.30879 -215.30879 -1.4086473e-07 1.0101791e-06 -9.9319114e-07 -4.3958213e-07 -215.30879 0 55400 -215.30879 -215.30879 1.5325591e-08 -1.1743917e-08 -8.5094866e-09 6.6230178e-08 -215.30879 0 55500 -215.30879 -215.30879 -7.4003041e-10 -2.4979947e-10 -1.7010347e-09 -2.6925706e-10 -215.30879 0 55505 -215.30879 -215.30879 8.2359481e-10 4.9100147e-10 1.0864163e-09 8.9336667e-10 -215.30879 0 Loop time of 23.9961 on 1 procs for 595 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.308782396 -215.308785716 -215.308785716 Force two-norm initial, final = 0.0631265 6.46361e-12 Force max component initial, final = 0.0456203 3.38015e-12 Final line search alpha, max atom move = 1 3.38015e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.447 | 22.447 | 22.447 | 0.0 | 93.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41992 | 0.41992 | 0.41992 | 0.0 | 1.75 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.00 Modify | 0.034262 | 0.034262 | 0.034262 | 0.0 | 0.14 Other | | 1.094 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74546 ave 74546 max 74546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74546 Ave neighs/atom = 642.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55505 -215.30925 -215.30925 -0.19971883 14.400366 -13.958892 -1.0406304 -215.30925 0 55600 -215.30925 -215.30925 -0.092693874 -0.099172927 -0.16317293 -0.015735762 -215.30925 0 55700 -215.30925 -215.30925 -0.0011983392 -0.0051612957 0.00078846389 0.00077781434 -215.30925 0 55800 -215.30925 -215.30925 -8.765184e-05 -0.0015096719 -0.0010876304 0.0023343468 -215.30925 0 55900 -215.30925 -215.30925 -5.4985005e-05 9.019402e-06 -0.00012149955 -5.2474865e-05 -215.30925 0 56000 -215.30925 -215.30925 9.5706487e-09 1.4312908e-07 -1.4080374e-07 2.6386608e-08 -215.30925 0 56100 -215.30925 -215.30925 7.4994955e-09 1.6272269e-08 7.071856e-09 -8.4563877e-10 -215.30925 0 56107 -215.30925 -215.30925 -3.3452371e-09 1.1044053e-08 -1.1939232e-08 -9.1405321e-09 -215.30925 0 Loop time of 24.2699 on 1 procs for 602 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.309250627 -215.309253726 -215.309253726 Force two-norm initial, final = 0.0624892 5.96052e-11 Force max component initial, final = 0.0448008 3.71463e-11 Final line search alpha, max atom move = 1 3.71463e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.902 | 22.902 | 22.902 | 0.0 | 94.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35076 | 0.35076 | 0.35076 | 0.0 | 1.45 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.0016396 | 0.0016396 | 0.0016396 | 0.0 | 0.01 Other | | 1.015 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 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 : 56107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56107 -215.30937 -215.30937 -0.049723168 14.106129 -14.002918 -0.25238047 -215.30937 0 56200 -215.30937 -215.30937 0.00052956644 -0.0052942071 -0.00286982 0.0097527264 -215.30937 0 56300 -215.30937 -215.30937 0.0076411982 0.0070804537 0.015018259 0.00082488224 -215.30937 0 56400 -215.30937 -215.30937 -1.649846e-05 -2.4049992e-06 -2.2959878e-06 -4.4794392e-05 -215.30937 0 56456 -215.30937 -215.30937 1.7253087e-05 1.9692806e-05 1.3397733e-05 1.8668723e-05 -215.30937 0 Loop time of 14.1035 on 1 procs for 349 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.309367408 -215.309370378 -215.309370378 Force two-norm initial, final = 0.0618494 1.11489e-07 Force max component initial, final = 0.0438854 6.12621e-08 Final line search alpha, max atom move = 1 6.12621e-08 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.252 | 13.252 | 13.252 | 0.0 | 93.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21749 | 0.21749 | 0.21749 | 0.0 | 1.54 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.01 Other | | 0.6334 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 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 : 56456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56456 -215.30919 -215.30919 0.079979057 -14.163346 13.994618 0.40866511 -215.30919 0 56500 -215.30919 -215.30919 -0.035252252 0.038596258 0.022775405 -0.16712842 -215.30919 0 56600 -215.30919 -215.30919 -0.00029872037 -0.00059649944 -0.00071615647 0.00041649481 -215.30919 0 56700 -215.30919 -215.30919 0.0001266866 -0.00043147219 -0.00063352732 0.0014450593 -215.30919 0 56703 -215.30919 -215.30919 3.4868444e-06 -0.0004682284 6.3006745e-06 0.00047238826 -215.30919 0 Loop time of 9.9998 on 1 procs for 247 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.309186929 -215.309189914 -215.309189914 Force two-norm initial, final = 0.0619661 2.10843e-06 Force max component initial, final = 0.0440634 1.46964e-06 Final line search alpha, max atom move = 1 1.46964e-06 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5793 | 9.5793 | 9.5793 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14544 | 0.14544 | 0.14544 | 0.0 | 1.45 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.01 Other | | 0.2742 | | | 2.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74706 ave 74706 max 74706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74706 Ave neighs/atom = 644.017 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 : 56703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56703 -215.30866 -215.30866 0.22971316 -14.457637 13.952153 1.1946243 -215.30866 0 56800 -215.30866 -215.30866 0.00078484364 0.0045756954 -0.0021520326 -6.9131885e-05 -215.30866 0 56887 -215.30866 -215.30866 -9.5414507e-05 -9.9776058e-05 -0.00025847083 7.2003369e-05 -215.30866 0 Loop time of 7.45254 on 1 procs for 184 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.308657022 -215.308660155 -215.308660155 Force two-norm initial, final = 0.0626303 1.50221e-06 Force max component initial, final = 0.044979 8.04075e-07 Final line search alpha, max atom move = 1 8.04075e-07 Iterations, force evaluations = 184 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0529 | 7.0529 | 7.0529 | 0.0 | 94.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093829 | 0.093829 | 0.093829 | 0.0 | 1.26 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.01 Other | | 0.3053 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74706 ave 74706 max 74706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74706 Ave neighs/atom = 644.017 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 : 56887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56887 -215.30779 -215.30779 0.089335594 -15.160635 13.709521 1.7191203 -215.30779 0 56900 -215.3078 -215.3078 0.023785722 0.15673384 -0.063767055 -0.021609623 -215.3078 0 57000 -215.3078 -215.3078 -0.0087512582 -0.00078769633 -0.01788415 -0.0075819279 -215.3078 0 57100 -215.3078 -215.3078 -0.0093153603 -0.021121583 -0.010769549 0.0039450504 -215.3078 0 57200 -215.3078 -215.3078 0.001129622 0.00058700512 -0.00098578473 0.0037876456 -215.3078 0 57300 -215.3078 -215.3078 1.0940186e-06 2.8141481e-06 6.1611874e-07 -1.4821098e-07 -215.3078 0 57400 -215.3078 -215.3078 -2.0727347e-08 -5.4155599e-08 -3.7752556e-08 2.9726113e-08 -215.3078 0 57500 -215.3078 -215.3078 -3.090197e-09 -4.2436637e-10 8.0498784e-10 -9.6512126e-09 -215.3078 0 57600 -215.3078 -215.3078 6.5184472e-10 1.0675916e-09 6.8491882e-10 2.0302377e-10 -215.3078 0 57700 -215.3078 -215.3078 2.9805101e-10 1.9218917e-10 2.3504248e-09 -1.648461e-09 -215.3078 0 57748 -215.3078 -215.3078 2.3317704e-10 1.0529164e-09 4.020311e-10 -7.5541639e-10 -215.3078 0 Loop time of 34.7988 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.307793135 -215.307796544 -215.307796544 Force two-norm initial, final = 0.063835 4.27023e-12 Force max component initial, final = 0.0471661 3.27594e-12 Final line search alpha, max atom move = 1 3.27594e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.65 | 32.65 | 32.65 | 0.0 | 93.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46492 | 0.46492 | 0.46492 | 0.0 | 1.34 Output | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.00 Modify | 0.0022321 | 0.0022321 | 0.0022321 | 0.0 | 0.01 Other | | 1.681 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74706 ave 74706 max 74706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74706 Ave neighs/atom = 644.017 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 : 57748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57748 -215.30661 -215.30661 0.50647421 -14.958679 13.82039 2.657712 -215.30661 0 57800 -215.30662 -215.30662 0.087888859 -0.05946838 0.16173123 0.16140372 -215.30662 0 57900 -215.30662 -215.30662 -0.021979259 -0.069123543 -0.0095197275 0.012705493 -215.30662 0 58000 -215.30662 -215.30662 -0.0062767538 -0.01412572 -0.024907433 0.020202891 -215.30662 0 58100 -215.30662 -215.30662 0.00054018986 0.0017011626 -0.0052567929 0.0051761998 -215.30662 0 58200 -215.30662 -215.30662 -2.2972646e-08 5.2657381e-08 -1.0362575e-07 -1.7949572e-08 -215.30662 0 58247 -215.30662 -215.30662 9.7966858e-10 -4.5193028e-11 1.4348308e-09 1.549368e-09 -215.30662 0 Loop time of 20.1599 on 1 procs for 499 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.306613338 -215.306617026 -215.306617026 Force two-norm initial, final = 0.0639285 1.17687e-11 Force max component initial, final = 0.0465378 4.8202e-12 Final line search alpha, max atom move = 1 4.8202e-12 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.081 | 19.081 | 19.081 | 0.0 | 94.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3157 | 0.3157 | 0.3157 | 0.0 | 1.57 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.00 Modify | 0.0014131 | 0.0014131 | 0.0014131 | 0.0 | 0.01 Other | | 0.7614 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74498 ave 74498 max 74498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74498 Ave neighs/atom = 642.224 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 : 58247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58247 -215.30513 -215.30513 0.6835351 -15.065534 13.73343 3.3827092 -215.30513 0 58300 -215.30514 -215.30514 -0.081358727 -0.027364318 -0.061793647 -0.15491822 -215.30514 0 58400 -215.30514 -215.30514 0.0024703643 -0.017042759 -0.0073654772 0.031819329 -215.30514 0 58500 -215.30514 -215.30514 2.5120361e-05 4.6235583e-05 0.00010562638 -7.6500881e-05 -215.30514 0 58600 -215.30514 -215.30514 5.6020584e-05 8.1867259e-05 -2.4073564e-05 0.00011026806 -215.30514 0 58663 -215.30514 -215.30514 -2.0441059e-08 -1.4904777e-07 -1.2802228e-07 2.1574687e-07 -215.30514 0 Loop time of 16.8532 on 1 procs for 416 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.305131647 -215.305135705 -215.305135705 Force two-norm initial, final = 0.064335 3.07264e-09 Force max component initial, final = 0.0468704 6.71206e-10 Final line search alpha, max atom move = 1 6.71206e-10 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.758 | 15.758 | 15.758 | 0.0 | 93.50 Neigh | 0.044835 | 0.044835 | 0.044835 | 0.0 | 0.27 Comm | 0.38482 | 0.38482 | 0.38482 | 0.0 | 2.28 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.01 Other | | 0.6648 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74282 ave 74282 max 74282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74282 Ave neighs/atom = 640.362 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 : 58663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58663 -215.30337 -215.30337 0.75877389 -15.332894 13.631877 3.977339 -215.30337 0 58700 -215.30337 -215.30337 0.41578271 -0.16155228 0.7252444 0.68365602 -215.30337 0 58800 -215.30337 -215.30337 -0.0062981389 0.0010217644 0.033337085 -0.053253266 -215.30337 0 58900 -215.30337 -215.30337 0.00025499491 -0.00056910861 4.6444451e-05 0.0012876489 -215.30337 0 58927 -215.30337 -215.30337 -0.00047471169 -0.0011058086 -0.00016406362 -0.0001542628 -215.30337 0 Loop time of 10.7195 on 1 procs for 264 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.303365135 -215.30336962 -215.30336962 Force two-norm initial, final = 0.0650788 3.61479e-06 Force max component initial, final = 0.0477024 3.44055e-06 Final line search alpha, max atom move = 1 3.44055e-06 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.211 | 10.211 | 10.211 | 0.0 | 95.26 Neigh | 0.044618 | 0.044618 | 0.044618 | 0.0 | 0.42 Comm | 0.13138 | 0.13138 | 0.13138 | 0.0 | 1.23 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.01 Other | | 0.3315 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74306 ave 74306 max 74306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74306 Ave neighs/atom = 640.569 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 : 58927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58927 -215.30133 -215.30133 1.0629174 -15.16159 13.585235 4.7651076 -215.30133 0 59000 -215.30134 -215.30134 -0.067907033 -0.32933559 -0.19470353 0.32031801 -215.30134 0 59100 -215.30134 -215.30134 0.0064790098 -0.0039051115 0.015952884 0.0073892573 -215.30134 0 59200 -215.30134 -215.30134 0.021295183 0.02818355 0.010692194 0.025009805 -215.30134 0 59300 -215.30134 -215.30134 -8.6883937e-06 -7.5640776e-06 -7.1371097e-06 -1.1363994e-05 -215.30134 0 59400 -215.30134 -215.30134 3.8617476e-09 6.4222499e-09 6.1143481e-09 -9.5135513e-10 -215.30134 0 59439 -215.30134 -215.30134 -1.5194231e-08 9.4266109e-08 -9.2484688e-08 -4.7364115e-08 -215.30134 0 Loop time of 20.7294 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.301330706 -215.301335638 -215.301335638 Force two-norm initial, final = 0.0651267 4.39881e-10 Force max component initial, final = 0.0471696 2.93296e-10 Final line search alpha, max atom move = 1 2.93296e-10 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.837 | 19.837 | 19.837 | 0.0 | 95.70 Neigh | 0.044653 | 0.044653 | 0.044653 | 0.0 | 0.22 Comm | 0.29718 | 0.29718 | 0.29718 | 0.0 | 1.43 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.00 Modify | 0.0013678 | 0.0013678 | 0.0013678 | 0.0 | 0.01 Other | | 0.5486 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74314 ave 74314 max 74314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74314 Ave neighs/atom = 640.638 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 : 59439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59439 -215.29905 -215.29905 1.0737718 -15.33108 13.40013 5.1522653 -215.29905 0 59500 -215.29905 -215.29905 -0.11840067 -0.46406844 0.044227896 0.064638534 -215.29905 0 59600 -215.29905 -215.29905 -0.0004150299 -0.0034951482 -8.0393392e-06 0.0022580978 -215.29905 0 59700 -215.29905 -215.29905 0.0015261808 -0.00048890651 -0.00077983148 0.0058472804 -215.29905 0 59800 -215.29905 -215.29905 -0.00016209941 -0.00014296508 -0.00015976267 -0.00018357048 -215.29905 0 59813 -215.29905 -215.29905 -5.8041027e-05 -3.9391099e-05 -7.9239382e-05 -5.5492599e-05 -215.29905 0 Loop time of 15.1258 on 1 procs for 374 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.299048397 -215.299053764 -215.299053764 Force two-norm initial, final = 0.0654438 1.37966e-06 Force max component initial, final = 0.0476972 2.89091e-07 Final line search alpha, max atom move = 1 2.89091e-07 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.42 | 14.42 | 14.42 | 0.0 | 95.33 Neigh | 0.048572 | 0.048572 | 0.048572 | 0.0 | 0.32 Comm | 0.2006 | 0.2006 | 0.2006 | 0.0 | 1.33 Output | 0.016493 | 0.016493 | 0.016493 | 0.0 | 0.11 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.01 Other | | 0.4396 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74282 ave 74282 max 74282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74282 Ave neighs/atom = 640.362 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 : 59813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59813 -215.29653 -215.29653 1.0803178 -15.667178 13.24111 5.6670215 -215.29653 0 59900 -215.29654 -215.29654 0.011541964 -0.019275722 0.0031561472 0.050745468 -215.29654 0 60000 -215.29654 -215.29654 -0.001957432 0.011031985 -0.0025089469 -0.014395334 -215.29654 0 60100 -215.29654 -215.29654 -0.00021510541 -0.010177395 0.017989731 -0.0084576519 -215.29654 0 60200 -215.29654 -215.29654 7.8731346e-05 4.7780172e-05 0.00011368689 7.4726977e-05 -215.29654 0 60292 -215.29654 -215.29654 2.1287161e-06 2.6945403e-06 3.8687951e-06 -1.7718699e-07 -215.29654 0 Loop time of 19.3995 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 = -215.296533115 -215.296539 -215.296539 Force two-norm initial, final = 0.0663266 1.47342e-08 Force max component initial, final = 0.0487432 1.20358e-08 Final line search alpha, max atom move = 1 1.20358e-08 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.312 | 18.312 | 18.312 | 0.0 | 94.39 Neigh | 0.089239 | 0.089239 | 0.089239 | 0.0 | 0.46 Comm | 0.40445 | 0.40445 | 0.40445 | 0.0 | 2.08 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0012765 | 0.0012765 | 0.0012765 | 0.0 | 0.01 Other | | 0.5923 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74282 ave 74282 max 74282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74282 Ave neighs/atom = 640.362 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 : 60292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60292 -215.2938 -215.2938 0.93682061 -16.194142 13.006992 5.9976118 -215.2938 0 60300 -215.29381 -215.29381 0.21737862 0.07971874 0.069761848 0.50265527 -215.29381 0 60400 -215.29381 -215.29381 0.067608336 -0.04729466 0.10133754 0.14878212 -215.29381 0 60500 -215.29381 -215.29381 0.048493501 -0.0003187003 0.05583713 0.089962072 -215.29381 0 60600 -215.29381 -215.29381 0.06621299 0.079063702 0.069849315 0.049725954 -215.29381 0 60700 -215.29381 -215.29381 -0.0052492736 -0.0070107415 -0.011109773 0.0023726939 -215.29381 0 60800 -215.29381 -215.29381 -0.0029356277 -0.0075748147 -0.00065006516 -0.00058200334 -215.29381 0 60900 -215.29381 -215.29381 -7.5370183e-06 -1.2182723e-05 -1.3300615e-05 2.8722823e-06 -215.29381 0 61000 -215.29381 -215.29381 -2.0311866e-06 -1.0972882e-06 -2.7995195e-09 -4.9934719e-06 -215.29381 0 61100 -215.29381 -215.29381 -6.9682678e-07 3.6854006e-07 5.0504158e-07 -2.964062e-06 -215.29381 0 61142 -215.29381 -215.29381 -2.578816e-07 -8.1347311e-07 -1.1423001e-06 1.1821284e-06 -215.29381 0 Loop time of 34.2691 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 = -215.293803479 -215.293809847 -215.293809847 Force two-norm initial, final = 0.0673948 5.78193e-09 Force max component initial, final = 0.050383 3.67778e-09 Final line search alpha, max atom move = 1 3.67778e-09 Iterations, force evaluations = 850 1699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.074 | 32.074 | 32.074 | 0.0 | 93.59 Neigh | 0.07307 | 0.07307 | 0.07307 | 0.0 | 0.21 Comm | 0.64852 | 0.64852 | 0.64852 | 0.0 | 1.89 Output | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.00 Modify | 0.063329 | 0.063329 | 0.063329 | 0.0 | 0.18 Other | | 1.41 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74066 ave 74066 max 74066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74066 Ave neighs/atom = 638.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61142 -215.29088 -215.29088 1.3507827 -15.482389 12.928761 6.6059759 -215.29088 0 61200 -215.29089 -215.29089 0.092351298 0.031040918 0.15871316 0.087299815 -215.29089 0 61300 -215.29089 -215.29089 0.021807305 0.016806929 -0.0072925509 0.055907538 -215.29089 0 61400 -215.29089 -215.29089 0.05511843 0.050620173 0.1134283 0.0013068195 -215.29089 0 61500 -215.29089 -215.29089 0.00091114335 0.017998199 -0.031360823 0.016096054 -215.29089 0 61600 -215.29089 -215.29089 -0.0008679438 -0.0011449451 -0.00081198693 -0.00064689934 -215.29089 0 61700 -215.29089 -215.29089 4.1722395e-07 -3.0740985e-05 1.5444742e-05 1.6547914e-05 -215.29089 0 61800 -215.29089 -215.29089 1.0340225e-05 1.3636918e-05 1.3089335e-05 4.2944229e-06 -215.29089 0 61900 -215.29089 -215.29089 -1.684792e-06 -3.0413447e-07 -3.163416e-06 -1.5868256e-06 -215.29089 0 61994 -215.29089 -215.29089 2.2225465e-09 3.1470587e-09 2.4091747e-09 1.1114062e-09 -215.29089 0 Loop time of 34.4576 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 = -215.290878661 -215.290885435 -215.290885435 Force two-norm initial, final = 0.0661912 1.60717e-11 Force max component initial, final = 0.0481689 9.79189e-12 Final line search alpha, max atom move = 1 9.79189e-12 Iterations, force evaluations = 852 1703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.095 | 32.095 | 32.095 | 0.0 | 93.14 Neigh | 0.07719 | 0.07719 | 0.07719 | 0.0 | 0.22 Comm | 0.68637 | 0.68637 | 0.68637 | 0.0 | 1.99 Output | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.00 Modify | 0.0022342 | 0.0022342 | 0.0022342 | 0.0 | 0.01 Other | | 1.597 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74058 ave 74058 max 74058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74058 Ave neighs/atom = 638.431 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61994 -215.28778 -215.28778 1.2864538 -15.789816 12.730394 6.9187832 -215.28778 0 62000 -215.28778 -215.28778 0.30886627 1.3782537 1.7433146 -2.1949695 -215.28778 0 62100 -215.28778 -215.28778 -0.00053152479 -0.012465416 -0.00058695014 0.011457792 -215.28778 0 62198 -215.28778 -215.28778 -1.9458677e-05 -0.0046566673 0.012768383 -0.0081700922 -215.28778 0 Loop time of 8.35496 on 1 procs for 204 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.287775259 -215.287782488 -215.287782488 Force two-norm initial, final = 0.0668466 4.95014e-05 Force max component initial, final = 0.0491257 3.97234e-05 Final line search alpha, max atom move = 1 3.97234e-05 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6241 | 7.6241 | 7.6241 | 0.0 | 91.25 Neigh | 0.11385 | 0.11385 | 0.11385 | 0.0 | 1.36 Comm | 0.22361 | 0.22361 | 0.22361 | 0.0 | 2.68 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.016854 | 0.016854 | 0.016854 | 0.0 | 0.20 Other | | 0.3764 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74058 ave 74058 max 74058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74058 Ave neighs/atom = 638.431 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62198 -215.28451 -215.28451 1.4043755 -15.693532 12.54818 7.3584778 -215.28451 0 62200 -215.28451 -215.28451 0.5776485 1.2720017 0.55474057 -0.09379677 -215.28451 0 62300 -215.28452 -215.28452 0.012255981 -0.1301166 0.12117723 0.045707314 -215.28452 0 62400 -215.28452 -215.28452 -9.7060436e-05 0.00033735924 -0.00040984772 -0.00021869283 -215.28452 0 62499 -215.28452 -215.28452 1.6913659e-05 0.00012185383 2.3079578e-05 -9.419243e-05 -215.28452 0 Loop time of 12.2186 on 1 procs for 301 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.284510548 -215.284518194 -215.284518194 Force two-norm initial, final = 0.0667669 7.53642e-07 Force max component initial, final = 0.0488265 3.79147e-07 Final line search alpha, max atom move = 1 3.79147e-07 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.369 | 11.369 | 11.369 | 0.0 | 93.04 Neigh | 0.073073 | 0.073073 | 0.073073 | 0.0 | 0.60 Comm | 0.24582 | 0.24582 | 0.24582 | 0.0 | 2.01 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.017062 | 0.017062 | 0.017062 | 0.0 | 0.14 Other | | 0.5139 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74050 ave 74050 max 74050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74050 Ave neighs/atom = 638.362 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 : 62499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62499 -215.2811 -215.2811 1.4663458 -15.713132 12.368668 7.7435012 -215.2811 0 62500 -215.28111 -215.28111 -1.8005514 -1.2684192 -0.19492755 -3.9383074 -215.28111 0 62600 -215.28111 -215.28111 0.040225518 0.058799265 0.1026996 -0.040822315 -215.28111 0 62700 -215.28111 -215.28111 -0.016845883 -0.0021868604 -0.056883676 0.0085328885 -215.28111 0 62800 -215.28111 -215.28111 0.031469696 0.017942061 -0.063047195 0.13951422 -215.28111 0 62900 -215.28111 -215.28111 0.0015880047 0.016493516 0.0046941489 -0.016423651 -215.28111 0 63000 -215.28111 -215.28111 7.2615491e-05 0.00098104759 0.00037380758 -0.0011370087 -215.28111 0 63100 -215.28111 -215.28111 9.0734227e-07 1.2279998e-05 4.8765266e-06 -1.4434498e-05 -215.28111 0 63200 -215.28111 -215.28111 1.821082e-08 8.564455e-08 -2.8493739e-08 -2.5183503e-09 -215.28111 0 63300 -215.28111 -215.28111 2.3750597e-09 7.3323816e-09 6.502422e-10 -8.5744482e-10 -215.28111 0 63365 -215.28111 -215.28111 -7.8456584e-10 -1.0636227e-09 4.0453059e-10 -1.6946055e-09 -215.28111 0 Loop time of 35.1522 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.281103194 -215.28111125 -215.28111125 Force two-norm initial, final = 0.0669263 6.69015e-12 Force max component initial, final = 0.0488879 5.27231e-12 Final line search alpha, max atom move = 1 5.27231e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.154 | 33.154 | 33.154 | 0.0 | 94.32 Neigh | 0.085024 | 0.085024 | 0.085024 | 0.0 | 0.24 Comm | 0.46015 | 0.46015 | 0.46015 | 0.0 | 1.31 Output | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.00 Modify | 0.0024521 | 0.0024521 | 0.0024521 | 0.0 | 0.01 Other | | 1.45 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74058 ave 74058 max 74058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74058 Ave neighs/atom = 638.431 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63365 -215.27757 -215.27757 1.5220349 -15.520373 12.107171 7.9793064 -215.27757 0 63400 -215.27758 -215.27758 0.0044098813 0.023384124 -0.0058106268 -0.0043438537 -215.27758 0 63500 -215.27758 -215.27758 -0.0022237393 0.012695946 -0.0053701552 -0.013997008 -215.27758 0 63600 -215.27758 -215.27758 -0.0010461509 -0.0013509911 -0.0012676546 -0.00051980683 -215.27758 0 63700 -215.27758 -215.27758 -0.00022403364 -0.00029590394 -0.0001023574 -0.00027383957 -215.27758 0 63800 -215.27758 -215.27758 -1.0466844e-06 -1.1138639e-06 -1.0575995e-06 -9.6858979e-07 -215.27758 0 63880 -215.27758 -215.27758 -9.1069401e-10 -1.02535e-09 -1.1113148e-09 -5.9541722e-10 -215.27758 0 Loop time of 20.9306 on 1 procs for 515 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.277569912 -215.277578236 -215.277578236 Force two-norm initial, final = 0.0663088 6.59179e-12 Force max component initial, final = 0.0482886 3.45749e-12 Final line search alpha, max atom move = 1 3.45749e-12 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.37 | 19.37 | 19.37 | 0.0 | 92.54 Neigh | 0.077073 | 0.077073 | 0.077073 | 0.0 | 0.37 Comm | 0.42947 | 0.42947 | 0.42947 | 0.0 | 2.05 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.00 Modify | 0.0015106 | 0.0015106 | 0.0015106 | 0.0 | 0.01 Other | | 1.053 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74098 ave 74098 max 74098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74098 Ave neighs/atom = 638.776 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63880 -215.27393 -215.27393 1.4754653 -15.514611 11.780839 8.1601674 -215.27393 0 63900 -215.27394 -215.27394 -0.073562366 -0.079238979 0.086366497 -0.22781462 -215.27394 0 64000 -215.27394 -215.27394 -0.038805443 0.010265972 -0.15126907 0.024586774 -215.27394 0 64100 -215.27394 -215.27394 -0.00073084482 -0.017000105 0.00040770589 0.014399865 -215.27394 0 64200 -215.27394 -215.27394 -0.0059490507 -0.01305073 -0.012491973 0.007695551 -215.27394 0 64208 -215.27394 -215.27394 0.0001282855 -0.0030731166 0.0018062244 0.0016517488 -215.27394 0 Loop time of 13.3211 on 1 procs for 328 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.273928242 -215.273936795 -215.273936795 Force two-norm initial, final = 0.0659523 1.51553e-05 Force max component initial, final = 0.0482711 9.56221e-06 Final line search alpha, max atom move = 1 9.56221e-06 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.456 | 12.456 | 12.456 | 0.0 | 93.51 Neigh | 0.028295 | 0.028295 | 0.028295 | 0.0 | 0.21 Comm | 0.19184 | 0.19184 | 0.19184 | 0.0 | 1.44 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.01 Other | | 0.6439 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74106 ave 74106 max 74106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74106 Ave neighs/atom = 638.845 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 : 64208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64208 -215.2702 -215.2702 1.6569332 -15.233352 11.637714 8.5664378 -215.2702 0 64300 -215.2702 -215.2702 -0.041164352 -0.040704763 -0.025489979 -0.057298314 -215.2702 0 64400 -215.2702 -215.2702 -0.0087310183 -0.013263934 0.013696276 -0.026625397 -215.2702 0 64500 -215.2702 -215.2702 0.0018800676 0.010520609 -0.00051953515 -0.0043608706 -215.2702 0 64600 -215.2702 -215.2702 5.8665022e-05 8.2236979e-05 0.00034816203 -0.00025440394 -215.2702 0 64685 -215.2702 -215.2702 7.2533719e-08 7.2635266e-08 7.996275e-08 6.5003142e-08 -215.2702 0 Loop time of 19.3766 on 1 procs for 477 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 = -215.270195983 -215.270204836 -215.270204836 Force two-norm initial, final = 0.0655834 1.8806e-09 Force max component initial, final = 0.0473965 3.71039e-10 Final line search alpha, max atom move = 0.5 1.85519e-10 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.045 | 18.045 | 18.045 | 0.0 | 93.13 Neigh | 0.13821 | 0.13821 | 0.13821 | 0.0 | 0.71 Comm | 0.34705 | 0.34705 | 0.34705 | 0.0 | 1.79 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.00 Modify | 0.0013011 | 0.0013011 | 0.0013011 | 0.0 | 0.01 Other | | 0.8448 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74106 ave 74106 max 74106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74106 Ave neighs/atom = 638.845 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 : 64685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64685 -215.26639 -215.26639 1.6434538 -15.062712 11.384906 8.6081677 -215.26639 0 64700 -215.2664 -215.2664 -0.14498196 0.43608833 -0.74845225 -0.12258195 -215.2664 0 64800 -215.2664 -215.2664 0.0018423587 0.0066209265 0.0097616055 -0.010855456 -215.2664 0 64900 -215.2664 -215.2664 3.5306484e-05 3.3273362e-05 3.2875643e-05 3.9770448e-05 -215.2664 0 65000 -215.2664 -215.2664 2.6515305e-06 3.8258829e-06 2.3794441e-06 1.7492646e-06 -215.2664 0 65100 -215.2664 -215.2664 -1.0691745e-08 -1.3407035e-08 -3.8513682e-09 -1.4816833e-08 -215.2664 0 65116 -215.2664 -215.2664 1.7857566e-09 1.0502174e-08 -1.09363e-09 -4.0512741e-09 -215.2664 0 Loop time of 17.5198 on 1 procs for 431 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.266389069 -215.266398027 -215.266398027 Force two-norm initial, final = 0.0648307 5.24323e-11 Force max component initial, final = 0.046866 3.26788e-11 Final line search alpha, max atom move = 1 3.26788e-11 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.581 | 16.581 | 16.581 | 0.0 | 94.64 Neigh | 0.056745 | 0.056745 | 0.056745 | 0.0 | 0.32 Comm | 0.22781 | 0.22781 | 0.22781 | 0.0 | 1.30 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.0012023 | 0.0012023 | 0.0012023 | 0.0 | 0.01 Other | | 0.653 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74106 ave 74106 max 74106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74106 Ave neighs/atom = 638.845 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 : 65116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65116 -215.26252 -215.26252 1.6704536 -14.856687 11.124157 8.74389 -215.26252 0 65200 -215.26253 -215.26253 0.095875009 0.050371711 0.092104585 0.14514873 -215.26253 0 65300 -215.26253 -215.26253 0.00030425768 -0.0011610065 -0.0022437033 0.0043174829 -215.26253 0 65400 -215.26253 -215.26253 5.3668685e-05 -0.00033966229 -0.00015994577 0.00066061411 -215.26253 0 65500 -215.26253 -215.26253 6.7309349e-06 2.8329405e-05 -1.3020265e-05 4.8836657e-06 -215.26253 0 65600 -215.26253 -215.26253 -5.0206708e-08 -2.4615587e-08 -6.0611883e-10 -1.2539842e-07 -215.26253 0 65700 -215.26253 -215.26253 7.7717781e-08 7.3573282e-09 1.8828099e-08 2.0696792e-07 -215.26253 0 65800 -215.26253 -215.26253 -6.8934502e-08 -2.3571654e-08 -9.3800863e-08 -8.9430989e-08 -215.26253 0 65900 -215.26253 -215.26253 -6.1594685e-09 -4.8384871e-09 -6.0853363e-09 -7.554582e-09 -215.26253 0 65966 -215.26253 -215.26253 -1.1254215e-08 1.2104812e-09 -4.3020942e-09 -3.0671032e-08 -215.26253 0 Loop time of 34.5027 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 = -215.262523668 -215.262532726 -215.262532726 Force two-norm initial, final = 0.0641128 1.07788e-10 Force max component initial, final = 0.0462254 9.54291e-11 Final line search alpha, max atom move = 1 9.54291e-11 Iterations, force evaluations = 850 1699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.381 | 32.381 | 32.381 | 0.0 | 93.85 Neigh | 0.056452 | 0.056452 | 0.056452 | 0.0 | 0.16 Comm | 0.5559 | 0.5559 | 0.5559 | 0.0 | 1.61 Output | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.00 Modify | 0.018859 | 0.018859 | 0.018859 | 0.0 | 0.05 Other | | 1.49 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74106 ave 74106 max 74106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74106 Ave neighs/atom = 638.845 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 : 65966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65966 -215.25862 -215.25862 1.6905106 -14.625762 10.853936 8.8433588 -215.25862 0 66000 -215.25862 -215.25862 -1.1352363 -0.44153272 -1.4821852 -1.4819909 -215.25862 0 66100 -215.25863 -215.25863 -0.0012566648 -0.00060246059 0.012228479 -0.015396013 -215.25863 0 66200 -215.25863 -215.25863 -0.017703304 -0.010089205 -0.031303622 -0.011717086 -215.25863 0 66300 -215.25863 -215.25863 -0.00896687 -0.019075197 -0.0047243036 -0.0031011097 -215.25863 0 66400 -215.25863 -215.25863 -4.0666483e-05 6.955463e-05 -0.00014386535 -4.7688732e-05 -215.25863 0 66489 -215.25863 -215.25863 2.1648258e-08 1.4575921e-07 2.0741389e-07 -2.8822833e-07 -215.25863 0 Loop time of 21.233 on 1 procs for 523 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.258615957 -215.258625058 -215.258625058 Force two-norm initial, final = 0.0632836 3.74953e-09 Force max component initial, final = 0.0455074 8.96795e-10 Final line search alpha, max atom move = 1 8.96795e-10 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.14 | 20.14 | 20.14 | 0.0 | 94.85 Neigh | 0.097387 | 0.097387 | 0.097387 | 0.0 | 0.46 Comm | 0.13993 | 0.13993 | 0.13993 | 0.0 | 0.66 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.00 Modify | 0.0014148 | 0.0014148 | 0.0014148 | 0.0 | 0.01 Other | | 0.8541 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74090 ave 74090 max 74090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74090 Ave neighs/atom = 638.707 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 : 66489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66489 -215.25468 -215.25468 1.5128198 -14.694499 10.461369 8.7715894 -215.25468 0 66500 -215.25469 -215.25469 -0.39896551 -0.013007453 -0.75846501 -0.42542408 -215.25469 0 66600 -215.25469 -215.25469 0.12722226 0.50436942 -0.30978426 0.18708162 -215.25469 0 66700 -215.25469 -215.25469 0.046433443 0.025846216 0.0018420755 0.11161204 -215.25469 0 66800 -215.25469 -215.25469 -0.0045271968 -0.0095062272 -0.012993879 0.0089185162 -215.25469 0 66876 -215.25469 -215.25469 2.997406e-06 1.9818352e-05 1.6483932e-05 -2.7310066e-05 -215.25469 0 Loop time of 15.739 on 1 procs for 387 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 = -215.254683172 -215.254692211 -215.254692211 Force two-norm initial, final = 0.0627011 5.92563e-07 Force max component initial, final = 0.0457217 1.23397e-07 Final line search alpha, max atom move = 0.5 6.16985e-08 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.79 | 14.79 | 14.79 | 0.0 | 93.97 Neigh | 0.080944 | 0.080944 | 0.080944 | 0.0 | 0.51 Comm | 0.20251 | 0.20251 | 0.20251 | 0.0 | 1.29 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.00 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.01 Other | | 0.664 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 66876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66876 -215.25074 -215.25074 1.7079949 -14.096301 10.285401 8.9348847 -215.25074 0 66900 -215.25075 -215.25075 -0.027153246 -1.001108 2.2637491 -1.3441008 -215.25075 0 67000 -215.25075 -215.25075 -0.10275932 -0.19997956 -0.23976174 0.13146334 -215.25075 0 67100 -215.25075 -215.25075 -0.0049015745 -0.010666948 -0.0033965471 -0.00064122866 -215.25075 0 67200 -215.25075 -215.25075 -0.00015200549 0.00013705975 -0.00055614793 -3.6928303e-05 -215.25075 0 67300 -215.25075 -215.25075 9.2316222e-06 1.8103741e-05 -1.1156145e-07 9.7026872e-06 -215.25075 0 67382 -215.25075 -215.25075 7.4345667e-09 1.2775021e-08 -1.0446933e-09 1.0573373e-08 -215.25075 0 Loop time of 20.5736 on 1 procs for 506 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.250739328 -215.250748344 -215.250748344 Force two-norm initial, final = 0.061301 1.11157e-10 Force max component initial, final = 0.0438608 3.97524e-11 Final line search alpha, max atom move = 1 3.97524e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.498 | 19.498 | 19.498 | 0.0 | 94.77 Neigh | 0.068946 | 0.068946 | 0.068946 | 0.0 | 0.34 Comm | 0.21211 | 0.21211 | 0.21211 | 0.0 | 1.03 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.0014062 | 0.0014062 | 0.0014062 | 0.0 | 0.01 Other | | 0.7932 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 67382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67382 -215.2468 -215.2468 1.8024032 -13.743894 10.127733 9.0233708 -215.2468 0 67400 -215.24681 -215.24681 -0.10068226 -0.087923533 -0.14372821 -0.070395027 -215.24681 0 67500 -215.24681 -215.24681 -0.0006338482 0.019459641 0.0097672077 -0.031128393 -215.24681 0 67600 -215.24681 -215.24681 -0.00013065073 -0.00011596839 -0.00013749052 -0.00013849328 -215.24681 0 67700 -215.24681 -215.24681 2.1587879e-05 2.1383633e-05 2.4433992e-05 1.8946012e-05 -215.24681 0 67776 -215.24681 -215.24681 -1.2213051e-09 -2.2380625e-09 1.9923314e-09 -3.418184e-09 -215.24681 0 Loop time of 16.0093 on 1 procs for 394 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 = -215.246799316 -215.246808272 -215.246808272 Force two-norm initial, final = 0.0603918 4.59721e-10 Force max component initial, final = 0.0427648 1.26923e-10 Final line search alpha, max atom move = 0.5 6.34613e-11 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.994 | 14.994 | 14.994 | 0.0 | 93.66 Neigh | 0.09372 | 0.09372 | 0.09372 | 0.0 | 0.59 Comm | 0.31762 | 0.31762 | 0.31762 | 0.0 | 1.98 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.01 Other | | 0.6022 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 67776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67776 -215.24288 -215.24288 1.7013456 -13.472917 9.6839877 8.8929658 -215.24288 0 67800 -215.24289 -215.24289 -0.18115504 -0.26104583 -0.12232103 -0.16009825 -215.24289 0 67900 -215.24289 -215.24289 0.0040890729 0.037663696 0.15269903 -0.17809551 -215.24289 0 68000 -215.24289 -215.24289 -0.0058468722 -0.017285487 -0.0067308091 0.0064756794 -215.24289 0 68100 -215.24289 -215.24289 0.001461205 0.0019832792 0.0014110388 0.00098929695 -215.24289 0 68200 -215.24289 -215.24289 -0.00010734691 0.00016924551 -0.00031937675 -0.00017190949 -215.24289 0 68300 -215.24289 -215.24289 -2.0435497e-05 -4.9502358e-05 2.5097215e-05 -3.6901348e-05 -215.24289 0 68400 -215.24289 -215.24289 -3.5218143e-05 -1.4642862e-05 -9.5311282e-05 4.2997159e-06 -215.24289 0 68482 -215.24289 -215.24289 1.1702734e-08 1.1751816e-07 2.734291e-08 -1.0975287e-07 -215.24289 0 Loop time of 28.6006 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 = -215.242877808 -215.242886519 -215.242886519 Force two-norm initial, final = 0.0588866 3.233e-08 Force max component initial, final = 0.0419221 9.13763e-09 Final line search alpha, max atom move = 0.5 4.56882e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.895 | 26.895 | 26.895 | 0.0 | 94.04 Neigh | 0.09348 | 0.09348 | 0.09348 | 0.0 | 0.33 Comm | 0.38888 | 0.38888 | 0.38888 | 0.0 | 1.36 Output | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.00 Modify | 0.018318 | 0.018318 | 0.018318 | 0.0 | 0.06 Other | | 1.204 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73850 ave 73850 max 73850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73850 Ave neighs/atom = 636.638 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 : 68482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68482 -215.23899 -215.23899 1.6891759 -13.129603 9.3726434 8.8244875 -215.23899 0 68500 -215.239 -215.239 -0.19556787 -0.20810624 0.10328646 -0.48188385 -215.239 0 68600 -215.239 -215.239 0.047821813 0.11561862 -0.0488345 0.076681314 -215.239 0 68700 -215.239 -215.239 -0.0032275545 -0.037539683 0.013902885 0.013954135 -215.239 0 68800 -215.239 -215.239 0.00070010692 -0.00098313891 0.0097813427 -0.0066978831 -215.239 0 68900 -215.239 -215.239 -7.7650651e-05 0.0016967368 -0.0018032531 -0.00012643559 -215.239 0 68912 -215.239 -215.239 1.3837459e-06 1.2998463e-05 -8.559864e-06 -2.8736092e-07 -215.239 0 Loop time of 17.4446 on 1 procs for 430 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 = -215.23898818 -215.238996667 -215.238996667 Force two-norm initial, final = 0.0575281 3.76495e-07 Force max component initial, final = 0.0408542 7.33122e-08 Final line search alpha, max atom move = 0.5 3.66561e-08 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.461 | 16.461 | 16.461 | 0.0 | 94.36 Neigh | 0.052793 | 0.052793 | 0.052793 | 0.0 | 0.30 Comm | 0.2317 | 0.2317 | 0.2317 | 0.0 | 1.33 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0012002 | 0.0012002 | 0.0012002 | 0.0 | 0.01 Other | | 0.6979 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73850 ave 73850 max 73850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73850 Ave neighs/atom = 636.638 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 : 68912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68912 -215.23514 -215.23514 1.6239019 -12.825446 9.0542784 8.6428733 -215.23514 0 69000 -215.23515 -215.23515 0.01379577 -0.028517664 0.099471821 -0.029566846 -215.23515 0 69073 -215.23515 -215.23515 -0.0019485923 -0.0039250208 -0.00037778038 -0.0015429757 -215.23515 0 Loop time of 6.6098 on 1 procs for 161 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.235143936 -215.235152146 -215.235152146 Force two-norm initial, final = 0.0560774 2.09682e-05 Force max component initial, final = 0.0399082 1.2214e-05 Final line search alpha, max atom move = 1 1.2214e-05 Iterations, force evaluations = 161 322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1652 | 6.1652 | 6.1652 | 0.0 | 93.27 Neigh | 0.085086 | 0.085086 | 0.085086 | 0.0 | 1.29 Comm | 0.15744 | 0.15744 | 0.15744 | 0.0 | 2.38 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.01 Other | | 0.2015 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74058 ave 74058 max 74058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74058 Ave neighs/atom = 638.431 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69073 -215.23136 -215.23136 1.5030588 -12.541314 8.6320942 8.4183966 -215.23136 0 69100 -215.23137 -215.23137 -0.043329074 0.054207708 -0.22219565 0.038000724 -215.23137 0 69200 -215.23137 -215.23137 -0.019866261 -0.11494749 -0.023596959 0.078945669 -215.23137 0 69300 -215.23137 -215.23137 0.031480977 0.070037314 -0.042075244 0.066480861 -215.23137 0 69400 -215.23137 -215.23137 -0.010052015 -0.00095154112 -0.029639003 0.00043449846 -215.23137 0 69491 -215.23137 -215.23137 -0.0048635824 -0.0031538902 -0.0038831284 -0.0075537284 -215.23137 0 Loop time of 16.9905 on 1 procs for 418 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.231358559 -215.231366343 -215.231366343 Force two-norm initial, final = 0.0544456 2.82237e-05 Force max component initial, final = 0.0390245 2.35044e-05 Final line search alpha, max atom move = 1 2.35044e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.943 | 15.943 | 15.943 | 0.0 | 93.83 Neigh | 0.076869 | 0.076869 | 0.076869 | 0.0 | 0.45 Comm | 0.40554 | 0.40554 | 0.40554 | 0.0 | 2.39 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.01 Other | | 0.5638 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74090 ave 74090 max 74090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74090 Ave neighs/atom = 638.707 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 : 69491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69491 -215.22764 -215.22764 1.6120064 -11.987745 8.3933142 8.4304501 -215.22764 0 69500 -215.22765 -215.22765 -4.098596 -2.5213549 -5.2260441 -4.5483891 -215.22765 0 69600 -215.22765 -215.22765 -0.29972786 -0.48469339 0.048545725 -0.46303591 -215.22765 0 69700 -215.22765 -215.22765 -0.014756496 0.003173211 -0.029139163 -0.018303535 -215.22765 0 69800 -215.22765 -215.22765 -0.0039358078 0.0015257634 -0.0082371951 -0.0050959917 -215.22765 0 69900 -215.22765 -215.22765 -0.0016000086 -0.0015525001 -0.0013393097 -0.0019082161 -215.22765 0 70000 -215.22765 -215.22765 3.2366585e-08 3.1448816e-07 -2.6356955e-07 4.6181154e-08 -215.22765 0 70100 -215.22765 -215.22765 -8.7350863e-09 3.5541049e-08 7.9293798e-08 -1.4104011e-07 -215.22765 0 70200 -215.22765 -215.22765 3.2062687e-10 3.7234927e-10 1.791705e-10 4.1036083e-10 -215.22765 0 70219 -215.22765 -215.22765 2.9563375e-10 -5.7801056e-10 7.2103287e-10 7.4387894e-10 -215.22765 0 Loop time of 29.7221 on 1 procs for 728 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 = -215.227644183 -215.227651738 -215.227651738 Force two-norm initial, final = 0.0528632 7.74586e-12 Force max component initial, final = 0.0373023 2.3147e-12 Final line search alpha, max atom move = 1 2.3147e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.174 | 28.174 | 28.174 | 0.0 | 94.79 Neigh | 0.08928 | 0.08928 | 0.08928 | 0.0 | 0.30 Comm | 0.46035 | 0.46035 | 0.46035 | 0.0 | 1.55 Output | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.00 Modify | 0.0019403 | 0.0019403 | 0.0019403 | 0.0 | 0.01 Other | | 0.9958 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74098 ave 74098 max 74098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74098 Ave neighs/atom = 638.776 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 : 70219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70219 -215.22401 -215.22401 1.7230827 -11.194916 8.0639042 8.3002601 -215.22401 0 70300 -215.22402 -215.22402 0.043090374 0.026712834 -0.037707314 0.1402656 -215.22402 0 70400 -215.22402 -215.22402 0.049737973 0.11851704 0.03768211 -0.0069852273 -215.22402 0 70500 -215.22402 -215.22402 0.015106023 0.0031832465 0.02574201 0.016392814 -215.22402 0 70600 -215.22402 -215.22402 0.0013018697 0.001620737 0.00091841924 0.0013664528 -215.22402 0 70700 -215.22402 -215.22402 -1.0260842e-06 3.8908716e-06 4.2209416e-06 -1.1190066e-05 -215.22402 0 70800 -215.22402 -215.22402 2.0337536e-09 5.8949631e-09 1.2926275e-08 -1.2719977e-08 -215.22402 0 70900 -215.22402 -215.22402 4.4414745e-09 7.700903e-09 5.0644744e-09 5.5904602e-10 -215.22402 0 71000 -215.22402 -215.22402 1.0332081e-09 3.389902e-10 6.3811746e-10 2.1225167e-09 -215.22402 0 71029 -215.22402 -215.22402 -4.4334787e-10 -8.8535378e-10 -2.4773324e-10 -1.969566e-10 -215.22402 0 Loop time of 32.8485 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 = -215.224013321 -215.224020485 -215.224020485 Force two-norm initial, final = 0.0504152 3.17724e-12 Force max component initial, final = 0.0348356 2.75514e-12 Final line search alpha, max atom move = 1 2.75514e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.053 | 31.053 | 31.053 | 0.0 | 94.54 Neigh | 0.093308 | 0.093308 | 0.093308 | 0.0 | 0.28 Comm | 0.51799 | 0.51799 | 0.51799 | 0.0 | 1.58 Output | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.00 Modify | 0.0021939 | 0.0021939 | 0.0021939 | 0.0 | 0.01 Other | | 1.181 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74090 ave 74090 max 74090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74090 Ave neighs/atom = 638.707 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 : 71029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71029 -215.22048 -215.22048 1.5408888 -11.137435 7.7172966 8.0428045 -215.22048 0 71100 -215.22048 -215.22048 0.070573366 0.0085115195 -0.064653333 0.26786191 -215.22048 0 71200 -215.22048 -215.22048 -0.021588271 0.033031262 0.0038453024 -0.10164138 -215.22048 0 71300 -215.22048 -215.22048 0.0018494803 -8.2609065e-05 -0.00096640024 0.0065974501 -215.22048 0 71400 -215.22048 -215.22048 0.0083613821 0.0093447994 0.0073301507 0.0084091961 -215.22048 0 71500 -215.22048 -215.22048 9.2664268e-05 6.819632e-05 0.00012512844 8.4668049e-05 -215.22048 0 71600 -215.22048 -215.22048 4.1162092e-09 -1.3150828e-08 -1.6234254e-08 4.173371e-08 -215.22048 0 71700 -215.22048 -215.22048 -8.7179286e-11 -1.822328e-09 9.8068691e-10 5.8010326e-10 -215.22048 0 71753 -215.22048 -215.22048 4.9084682e-09 1.1379118e-08 -6.1419169e-09 9.4882038e-09 -215.22048 0 Loop time of 29.4538 on 1 procs for 724 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.220477206 -215.220483976 -215.220483976 Force two-norm initial, final = 0.0493346 5.00442e-11 Force max component initial, final = 0.0346571 3.54111e-11 Final line search alpha, max atom move = 1 3.54111e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.555 | 27.555 | 27.555 | 0.0 | 93.55 Neigh | 0.077218 | 0.077218 | 0.077218 | 0.0 | 0.26 Comm | 0.57914 | 0.57914 | 0.57914 | 0.0 | 1.97 Output | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.00 Modify | 0.022441 | 0.022441 | 0.022441 | 0.0 | 0.08 Other | | 1.22 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74082 ave 74082 max 74082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74082 Ave neighs/atom = 638.638 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 : 71753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71753 -215.21705 -215.21705 1.4967553 -10.686936 7.3694906 7.8077108 -215.21705 0 71800 -215.21705 -215.21705 0.20446284 0.39092379 0.061995234 0.1604695 -215.21705 0 71900 -215.21705 -215.21705 0.15977852 0.012590799 0.237051 0.22969375 -215.21705 0 72000 -215.21705 -215.21705 0.09751483 0.099074654 0.106142 0.087327841 -215.21705 0 72100 -215.21705 -215.21705 0.042321005 -0.0097447942 0.045607663 0.091100147 -215.21705 0 72200 -215.21705 -215.21705 -0.001400326 -0.005101393 0.0024819925 -0.0015815775 -215.21705 0 72300 -215.21705 -215.21705 4.9049956e-06 4.1714235e-05 -0.0001599737 0.00013297445 -215.21705 0 72333 -215.21705 -215.21705 -0.00034718935 0.0007179519 -0.00049091112 -0.0012686088 -215.21705 0 Loop time of 23.5966 on 1 procs for 580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.217045818 -215.21705216 -215.21705216 Force two-norm initial, final = 0.0474354 4.89471e-06 Force max component initial, final = 0.0332556 3.9476e-06 Final line search alpha, max atom move = 1 3.9476e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.145 | 22.145 | 22.145 | 0.0 | 93.85 Neigh | 0.11381 | 0.11381 | 0.11381 | 0.0 | 0.48 Comm | 0.44858 | 0.44858 | 0.44858 | 0.0 | 1.90 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.021923 | 0.021923 | 0.021923 | 0.0 | 0.09 Other | | 0.8671 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74082 ave 74082 max 74082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74082 Ave neighs/atom = 638.638 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 : 72333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72333 -215.21373 -215.21373 1.3520156 -10.449248 7.0006379 7.5046572 -215.21373 0 72400 -215.21374 -215.21374 0.12722858 0.51597522 0.052466701 -0.18675618 -215.21374 0 72500 -215.21374 -215.21374 0.0036821578 0.0074670464 0.0017485445 0.0018308825 -215.21374 0 72600 -215.21374 -215.21374 0.0011451622 0.0042532183 -0.0014339058 0.00061617415 -215.21374 0 72700 -215.21374 -215.21374 0.0003427129 0.00072023047 0.00024038048 6.7527768e-05 -215.21374 0 72800 -215.21374 -215.21374 -1.0499884e-06 -3.5226861e-06 -4.7322205e-06 5.1049413e-06 -215.21374 0 72900 -215.21374 -215.21374 3.6243357e-08 -3.6629628e-06 -5.2928243e-07 4.3009753e-06 -215.21374 0 73000 -215.21374 -215.21374 4.0419612e-07 -2.7308744e-07 6.7072415e-08 1.4186034e-06 -215.21374 0 73100 -215.21374 -215.21374 7.3780257e-10 -1.9291771e-09 2.9604431e-09 1.1821417e-09 -215.21374 0 73200 -215.21374 -215.21374 6.1049789e-09 7.0465132e-09 1.0256983e-08 1.0114399e-09 -215.21374 0 73228 -215.21374 -215.21374 -5.6921628e-10 -6.5007781e-10 -1.2094317e-09 1.5186062e-10 -215.21374 0 Loop time of 36.3169 on 1 procs for 895 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.213730375 -215.213736269 -215.213736269 Force two-norm initial, final = 0.0458623 5.69376e-12 Force max component initial, final = 0.0325163 3.76347e-12 Final line search alpha, max atom move = 1 3.76347e-12 Iterations, force evaluations = 895 1789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.226 | 34.226 | 34.226 | 0.0 | 94.24 Neigh | 0.056729 | 0.056729 | 0.056729 | 0.0 | 0.16 Comm | 0.69184 | 0.69184 | 0.69184 | 0.0 | 1.91 Output | 0.020916 | 0.020916 | 0.020916 | 0.0 | 0.06 Modify | 0.01876 | 0.01876 | 0.01876 | 0.0 | 0.05 Other | | 1.303 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74114 ave 74114 max 74114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74114 Ave neighs/atom = 638.914 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 : 73228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73228 -215.21054 -215.21054 1.4399381 -9.6108481 6.6593894 7.271273 -215.21054 0 73300 -215.21055 -215.21055 0.034947547 0.048645438 0.031386726 0.024810477 -215.21055 0 73400 -215.21055 -215.21055 -0.00022469114 -0.00045205865 0.00045007097 -0.00067208574 -215.21055 0 73500 -215.21055 -215.21055 9.1688975e-06 2.3211279e-05 8.2055885e-07 3.474854e-06 -215.21055 0 73600 -215.21055 -215.21055 4.5676746e-08 5.4559472e-08 7.5126406e-08 7.3443601e-09 -215.21055 0 73700 -215.21055 -215.21055 3.5267354e-09 -7.9646497e-09 1.2376787e-08 6.1680688e-09 -215.21055 0 73800 -215.21055 -215.21055 -5.8134424e-10 -2.0430566e-09 8.5135192e-10 -5.5232802e-10 -215.21055 0 73832 -215.21055 -215.21055 3.0679094e-11 -1.5135909e-10 5.5480587e-10 -3.114095e-10 -215.21055 0 Loop time of 24.4276 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.210540455 -215.210545883 -215.210545883 Force two-norm initial, final = 0.0431297 2.35743e-12 Force max component initial, final = 0.0299076 1.72644e-12 Final line search alpha, max atom move = 1 1.72644e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.931 | 22.931 | 22.931 | 0.0 | 93.87 Neigh | 0.089359 | 0.089359 | 0.089359 | 0.0 | 0.37 Comm | 0.40965 | 0.40965 | 0.40965 | 0.0 | 1.68 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.0015757 | 0.0015757 | 0.0015757 | 0.0 | 0.01 Other | | 0.9953 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74122 ave 74122 max 74122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74122 Ave neighs/atom = 638.983 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 : 73832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73832 -215.20748 -215.20748 1.335504 -9.255005 6.298029 6.9634881 -215.20748 0 73900 -215.20749 -215.20749 0.037446255 0.022719558 0.012059688 0.077559518 -215.20749 0 74000 -215.20749 -215.20749 0.00037547534 -0.00032897857 0.00075196206 0.00070344253 -215.20749 0 74100 -215.20749 -215.20749 5.4077407e-06 8.9183498e-06 8.8064695e-06 -1.5015971e-06 -215.20749 0 74200 -215.20749 -215.20749 -2.0793021e-09 1.5653887e-06 -3.2054698e-06 1.6338432e-06 -215.20749 0 74300 -215.20749 -215.20749 2.7584768e-10 -1.1089473e-07 3.4601218e-08 7.7121057e-08 -215.20749 0 74356 -215.20749 -215.20749 3.1179383e-09 -2.0028033e-09 3.2578644e-09 8.0987539e-09 -215.20749 0 Loop time of 21.1457 on 1 procs for 524 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.207484508 -215.20748948 -215.20748948 Force two-norm initial, final = 0.0412966 2.86049e-11 Force max component initial, final = 0.0288005 2.52021e-11 Final line search alpha, max atom move = 1 2.52021e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.896 | 19.896 | 19.896 | 0.0 | 94.09 Neigh | 0.069026 | 0.069026 | 0.069026 | 0.0 | 0.33 Comm | 0.35123 | 0.35123 | 0.35123 | 0.0 | 1.66 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.0012197 | 0.0012197 | 0.0012197 | 0.0 | 0.01 Other | | 0.8283 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 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 : 74356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74356 -215.20457 -215.20457 1.2745693 -8.7500067 5.9327974 6.6409171 -215.20457 0 74400 -215.20458 -215.20458 0.13936057 0.24296661 0.011109192 0.1640059 -215.20458 0 74500 -215.20458 -215.20458 0.07983028 0.13174256 0.017643655 0.090104622 -215.20458 0 74600 -215.20458 -215.20458 0.013137295 0.048862686 -0.015929809 0.0064790089 -215.20458 0 74700 -215.20458 -215.20458 0.0024105476 0.0049033415 -0.001469593 0.0037978941 -215.20458 0 74800 -215.20458 -215.20458 -0.0008769368 -0.00094247855 -0.0027936307 0.0011052989 -215.20458 0 74900 -215.20458 -215.20458 -1.1785573e-05 -1.0257244e-05 -3.1445455e-06 -2.1954928e-05 -215.20458 0 75000 -215.20458 -215.20458 -1.2420248e-05 -2.1878893e-05 -1.7630712e-05 2.2488608e-06 -215.20458 0 75100 -215.20458 -215.20458 -1.0266146e-07 -1.7624164e-07 -6.3158418e-08 -6.8584317e-08 -215.20458 0 75200 -215.20458 -215.20458 -6.5099229e-09 -7.4399102e-09 -7.5901265e-09 -4.4997319e-09 -215.20458 0 75250 -215.20458 -215.20458 -1.6226425e-09 -1.2594366e-09 -2.7038101e-09 -9.0468087e-10 -215.20458 0 Loop time of 35.9202 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.204571105 -215.20457561 -215.20457561 Force two-norm initial, final = 0.0391103 1.10073e-11 Force max component initial, final = 0.0272292 8.41388e-12 Final line search alpha, max atom move = 1 8.41388e-12 Iterations, force evaluations = 894 1787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.639 | 33.639 | 33.639 | 0.0 | 93.65 Neigh | 0.032243 | 0.032243 | 0.032243 | 0.0 | 0.09 Comm | 0.66776 | 0.66776 | 0.66776 | 0.0 | 1.86 Output | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.00 Modify | 0.0020282 | 0.0020282 | 0.0020282 | 0.0 | 0.01 Other | | 1.579 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74122 ave 74122 max 74122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74122 Ave neighs/atom = 638.983 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 : 75250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75250 -215.20181 -215.20181 1.3974335 -7.8224527 5.6634943 6.351259 -215.20181 0 75300 -215.20181 -215.20181 0.042166675 0.13686104 0.045061373 -0.055422389 -215.20181 0 75400 -215.20181 -215.20181 0.0084430724 -0.019937429 0.028299112 0.016967534 -215.20181 0 75500 -215.20181 -215.20181 0.00060123922 0.0014644138 -3.070347e-05 0.00037000735 -215.20181 0 75600 -215.20181 -215.20181 3.3759562e-05 2.1539206e-05 6.1602083e-05 1.8137398e-05 -215.20181 0 75700 -215.20181 -215.20181 2.8112274e-07 1.8019114e-07 2.0045366e-07 4.627234e-07 -215.20181 0 75800 -215.20181 -215.20181 1.1100613e-08 5.9813249e-08 4.2335606e-08 -6.8847017e-08 -215.20181 0 75900 -215.20181 -215.20181 -2.293564e-08 -2.213278e-08 -2.1906187e-08 -2.4767951e-08 -215.20181 0 76000 -215.20181 -215.20181 -1.1766962e-10 1.5016273e-10 1.1136564e-09 -1.616828e-09 -215.20181 0 76077 -215.20181 -215.20181 -1.1311493e-09 -2.3959927e-09 -1.2046381e-09 2.07183e-10 -215.20181 0 Loop time of 33.1297 on 1 procs for 827 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.201809442 -215.201813488 -215.201813488 Force two-norm initial, final = 0.0362241 1.29198e-11 Force max component initial, final = 0.0243429 7.45646e-12 Final line search alpha, max atom move = 1 7.45646e-12 Iterations, force evaluations = 827 1653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.184 | 31.184 | 31.184 | 0.0 | 94.13 Neigh | 0.048538 | 0.048538 | 0.048538 | 0.0 | 0.15 Comm | 0.41211 | 0.41211 | 0.41211 | 0.0 | 1.24 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.00 Modify | 0.022256 | 0.022256 | 0.022256 | 0.0 | 0.07 Other | | 1.462 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 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 : 76077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76077 -215.19921 -215.19921 1.1394178 -7.7116477 5.1902453 5.9396558 -215.19921 0 76100 -215.19921 -215.19921 -0.43230573 -0.21346215 -0.29614003 -0.78731501 -215.19921 0 76200 -215.19921 -215.19921 0.025513464 0.013472272 0.078058573 -0.014990452 -215.19921 0 76300 -215.19921 -215.19921 -0.026283136 0.024443552 -0.036953094 -0.066339865 -215.19921 0 76400 -215.19921 -215.19921 -0.0042146152 -0.0084431241 -0.00807488 0.0038741585 -215.19921 0 76500 -215.19921 -215.19921 7.0734417e-06 5.3214552e-05 -9.8476521e-05 6.6482295e-05 -215.19921 0 76600 -215.19921 -215.19921 9.3031627e-06 5.3959435e-06 8.0039133e-06 1.4509631e-05 -215.19921 0 76621 -215.19921 -215.19921 -5.1665256e-07 -5.2997295e-07 -6.0507883e-07 -4.149059e-07 -215.19921 0 Loop time of 21.847 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.19920686 -215.199210444 -215.199210444 Force two-norm initial, final = 0.0345641 2.84433e-09 Force max component initial, final = 0.0239983 1.88296e-09 Final line search alpha, max atom move = 1 1.88296e-09 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.554 | 20.554 | 20.554 | 0.0 | 94.08 Neigh | 0.03211 | 0.03211 | 0.03211 | 0.0 | 0.15 Comm | 0.45077 | 0.45077 | 0.45077 | 0.0 | 2.06 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.00 Modify | 0.0012374 | 0.0012374 | 0.0012374 | 0.0 | 0.01 Other | | 0.8089 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 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 : 76621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76621 -215.19677 -215.19677 1.0683977 -7.1742905 4.8151269 5.5643567 -215.19677 0 76700 -215.19677 -215.19677 -0.046886938 -0.039314601 -0.14068465 0.039338434 -215.19677 0 76800 -215.19677 -215.19677 0.014878261 0.014279504 -0.0099311915 0.040286471 -215.19677 0 76900 -215.19677 -215.19677 0.00075060563 0.0013601777 0.0015993388 -0.00070769954 -215.19677 0 77000 -215.19677 -215.19677 -1.2027178e-05 -2.9220087e-05 -2.0676668e-05 1.3815221e-05 -215.19677 0 77100 -215.19677 -215.19677 2.1304833e-08 -3.0125407e-08 7.6638949e-08 1.7400956e-08 -215.19677 0 77200 -215.19677 -215.19677 3.6973389e-09 1.3059419e-08 -2.0946126e-09 1.2721002e-10 -215.19677 0 77300 -215.19677 -215.19677 8.4844529e-10 -3.2037493e-09 2.401445e-09 3.3476402e-09 -215.19677 0 77305 -215.19677 -215.19677 -2.8210447e-09 -1.1197677e-09 -5.4966625e-09 -1.8467039e-09 -215.19677 0 Loop time of 27.6173 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.196769445 -215.196772584 -215.196772584 Force two-norm initial, final = 0.0322041 1.97102e-11 Force max component initial, final = 0.0223263 1.71053e-11 Final line search alpha, max atom move = 1 1.71053e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.155 | 26.155 | 26.155 | 0.0 | 94.70 Neigh | 0.052715 | 0.052715 | 0.052715 | 0.0 | 0.19 Comm | 0.45069 | 0.45069 | 0.45069 | 0.0 | 1.63 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.00 Modify | 0.0018096 | 0.0018096 | 0.0018096 | 0.0 | 0.01 Other | | 0.9568 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 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 : 77305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77305 -215.1945 -215.1945 0.89845725 -6.701651 4.5141221 4.8829006 -215.1945 0 77400 -215.19451 -215.19451 -0.007813372 -0.066087784 0.020317496 0.022330172 -215.19451 0 77500 -215.19451 -215.19451 2.870279e-05 0.00019816874 0.00011317501 -0.00022523538 -215.19451 0 77600 -215.19451 -215.19451 -6.5264648e-05 -2.8941718e-05 -0.00010964319 -5.7209037e-05 -215.19451 0 77700 -215.19451 -215.19451 -1.1795547e-05 -1.1808425e-05 -1.2125549e-05 -1.1452666e-05 -215.19451 0 77800 -215.19451 -215.19451 8.8027174e-09 -4.2476213e-08 -4.8001242e-09 7.3684489e-08 -215.19451 0 77880 -215.19451 -215.19451 1.2991694e-12 7.7037741e-10 7.6445766e-10 -1.5309376e-09 -215.19451 0 Loop time of 23.3009 on 1 procs for 575 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 = -215.194504845 -215.19450751 -215.19450751 Force two-norm initial, final = 0.0295879 6.46373e-12 Force max component initial, final = 0.0208556 4.76424e-12 Final line search alpha, max atom move = 1 4.76424e-12 Iterations, force evaluations = 575 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.912 | 21.912 | 21.912 | 0.0 | 94.04 Neigh | 0.048819 | 0.048819 | 0.048819 | 0.0 | 0.21 Comm | 0.38079 | 0.38079 | 0.38079 | 0.0 | 1.63 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.021775 | 0.021775 | 0.021775 | 0.0 | 0.09 Other | | 0.9372 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74122 ave 74122 max 74122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74122 Ave neighs/atom = 638.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77880 -215.19242 -215.19242 0.82020174 -6.0994178 3.9585628 4.6014602 -215.19242 0 77900 -215.19242 -215.19242 -0.048333683 0.098304771 -0.40680246 0.16349664 -215.19242 0 78000 -215.19242 -215.19242 0.066643025 0.058484866 0.050286133 0.091158077 -215.19242 0 78100 -215.19242 -215.19242 -0.0072704434 0.016315298 -0.022412271 -0.015714357 -215.19242 0 78200 -215.19242 -215.19242 -0.025163589 -0.02877728 -0.014254114 -0.032459373 -215.19242 0 78300 -215.19242 -215.19242 0.0018900812 0.001932195 0.0022400961 0.0014979525 -215.19242 0 78400 -215.19242 -215.19242 -1.4860459e-07 -1.9563463e-07 -1.6516835e-07 -8.5010803e-08 -215.19242 0 78466 -215.19242 -215.19242 -2.5382119e-08 -1.4272307e-08 6.7508486e-08 -1.2938254e-07 -215.19242 0 Loop time of 23.9893 on 1 procs for 586 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 = -215.192419001 -215.19242127 -215.19242127 Force two-norm initial, final = 0.0269733 4.58632e-10 Force max component initial, final = 0.0189815 4.02638e-10 Final line search alpha, max atom move = 1 4.02638e-10 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.633 | 22.633 | 22.633 | 0.0 | 94.34 Neigh | 0.052793 | 0.052793 | 0.052793 | 0.0 | 0.22 Comm | 0.39426 | 0.39426 | 0.39426 | 0.0 | 1.64 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.021803 | 0.021803 | 0.021803 | 0.0 | 0.09 Other | | 0.8875 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 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 : 78466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78466 -215.19052 -215.19052 0.73956186 -5.4561163 3.4938863 4.1809155 -215.19052 0 78500 -215.19052 -215.19052 0.008341542 -0.046427643 -0.012254135 0.083706404 -215.19052 0 78600 -215.19052 -215.19052 0.016747678 0.091821498 -0.022031056 -0.019547407 -215.19052 0 78700 -215.19052 -215.19052 0.00019704533 0.00024833226 0.0002286453 0.00011415843 -215.19052 0 78800 -215.19052 -215.19052 0.00015395958 0.00011202407 0.00022127745 0.00012857721 -215.19052 0 78900 -215.19052 -215.19052 -1.6575981e-09 -6.2802524e-09 3.5098045e-08 -3.3790587e-08 -215.19052 0 79000 -215.19052 -215.19052 1.1131117e-09 -1.5482699e-09 -1.156612e-08 1.6453725e-08 -215.19052 0 79039 -215.19052 -215.19052 5.2248381e-09 7.4009328e-09 5.3450819e-09 2.9284996e-09 -215.19052 0 Loop time of 23.1683 on 1 procs for 573 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.190517363 -215.19051924 -215.19051924 Force two-norm initial, final = 0.0241804 2.98874e-11 Force max component initial, final = 0.0169796 2.30326e-11 Final line search alpha, max atom move = 1 2.30326e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.733 | 21.733 | 21.733 | 0.0 | 93.80 Neigh | 0.069062 | 0.069062 | 0.069062 | 0.0 | 0.30 Comm | 0.4863 | 0.4863 | 0.4863 | 0.0 | 2.10 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.00 Modify | 0.041968 | 0.041968 | 0.041968 | 0.0 | 0.18 Other | | 0.8379 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 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 : 79039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79039 -215.18881 -215.18881 0.56194287 -5.3215924 3.2786046 3.7288163 -215.18881 0 79100 -215.18881 -215.18881 0.016566658 0.12939447 0.026929568 -0.10662406 -215.18881 0 79200 -215.18881 -215.18881 0.010097358 0.008486887 0.018183708 0.0036214779 -215.18881 0 79300 -215.18881 -215.18881 0.0016006427 -0.0006835279 -0.0050236339 0.01050909 -215.18881 0 79400 -215.18881 -215.18881 0.00037763298 0.022475807 -0.023324857 0.001981949 -215.18881 0 79493 -215.18881 -215.18881 1.2726386e-05 0.0015368419 -0.001191372 -0.00030729073 -215.18881 0 Loop time of 18.1723 on 1 procs for 454 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.188805045 -215.188806596 -215.188806596 Force two-norm initial, final = 0.0228075 7.03335e-06 Force max component initial, final = 0.0165611 4.78284e-06 Final line search alpha, max atom move = 1 4.78284e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.945 | 16.945 | 16.945 | 0.0 | 93.25 Neigh | 0.048791 | 0.048791 | 0.048791 | 0.0 | 0.27 Comm | 0.50648 | 0.50648 | 0.50648 | 0.0 | 2.79 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 0.021468 | 0.021468 | 0.021468 | 0.0 | 0.12 Other | | 0.6501 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 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 : 79493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79493 -215.18729 -215.18729 0.94907085 -4.3126164 2.9103203 4.2495087 -215.18729 0 79500 -215.18729 -215.18729 0.44433705 0.51467659 0.23025478 0.58807977 -215.18729 0 79600 -215.18729 -215.18729 0.02959461 -0.094549264 0.098781642 0.084551451 -215.18729 0 79700 -215.18729 -215.18729 -0.022615025 -0.023421651 -0.025114633 -0.019308792 -215.18729 0 79800 -215.18729 -215.18729 -0.018921471 -0.016954314 -0.018725684 -0.021084415 -215.18729 0 79900 -215.18729 -215.18729 5.6099038e-06 3.6779467e-06 -6.3107161e-06 1.9462481e-05 -215.18729 0 80000 -215.18729 -215.18729 3.4107947e-08 2.1692549e-07 1.5367509e-07 -2.6827674e-07 -215.18729 0 80100 -215.18729 -215.18729 1.9707122e-09 -9.5375462e-10 1.8093623e-09 5.0565288e-09 -215.18729 0 80200 -215.18729 -215.18729 6.6020562e-10 -4.0818794e-09 3.0216125e-09 3.0408838e-09 -215.18729 0 80300 -215.18729 -215.18729 -7.3141503e-10 -1.3839759e-09 -8.0741038e-10 -2.8588004e-12 -215.18729 0 80382 -215.18729 -215.18729 -1.4691624e-10 -1.0198463e-10 -3.2000749e-10 -1.8756612e-11 -215.18729 0 Loop time of 35.7283 on 1 procs for 889 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.187286461 -215.187287818 -215.187287818 Force two-norm initial, final = 0.0210425 1.49804e-12 Force max component initial, final = 0.0134211 9.95878e-13 Final line search alpha, max atom move = 1 9.95878e-13 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.541 | 33.541 | 33.541 | 0.0 | 93.88 Neigh | 0.044487 | 0.044487 | 0.044487 | 0.0 | 0.12 Comm | 0.60999 | 0.60999 | 0.60999 | 0.0 | 1.71 Output | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.00 Modify | 0.01836 | 0.01836 | 0.01836 | 0.0 | 0.05 Other | | 1.514 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 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 : 80382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80382 -215.18596 -215.18596 0.67442307 -3.774233 2.5156971 3.2818051 -215.18596 0 80400 -215.18597 -215.18597 0.10343108 0.093903303 0.041217043 0.17517289 -215.18597 0 80500 -215.18597 -215.18597 -0.0045768042 -0.0056874504 -0.034493292 0.026450329 -215.18597 0 80600 -215.18597 -215.18597 0.0034464282 0.0039730008 0.0028364609 0.0035298228 -215.18597 0 80700 -215.18597 -215.18597 2.479776e-05 0.0019714692 -0.0012308051 -0.00066627088 -215.18597 0 80800 -215.18597 -215.18597 8.9108043e-05 0.00012857887 4.5991691e-05 9.2753565e-05 -215.18597 0 80900 -215.18597 -215.18597 1.158244e-08 3.7514688e-08 -9.9415241e-09 7.1741553e-09 -215.18597 0 80959 -215.18597 -215.18597 -1.0232705e-09 2.9092443e-10 -2.5255632e-09 -8.3517282e-10 -215.18597 0 Loop time of 23.2537 on 1 procs for 577 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.185964792 -215.185965772 -215.185965772 Force two-norm initial, final = 0.0175508 1.04779e-11 Force max component initial, final = 0.0117457 7.85971e-12 Final line search alpha, max atom move = 1 7.85971e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.919 | 21.919 | 21.919 | 0.0 | 94.26 Neigh | 0.02829 | 0.02829 | 0.02829 | 0.0 | 0.12 Comm | 0.3932 | 0.3932 | 0.3932 | 0.0 | 1.69 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.0013149 | 0.0013149 | 0.0013149 | 0.0 | 0.01 Other | | 0.912 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 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 : 80959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80959 -215.18484 -215.18484 0.68227266 -3.0445739 2.1920682 2.8993236 -215.18484 0 81000 -215.18484 -215.18484 -0.037825948 0.023631342 -0.040060924 -0.097048264 -215.18484 0 81100 -215.18484 -215.18484 -0.0043108106 -0.0031870005 0.0028411762 -0.012586607 -215.18484 0 81200 -215.18484 -215.18484 0.0008912629 0.0014938431 0.0039775047 -0.0027975591 -215.18484 0 81300 -215.18484 -215.18484 0.0012901835 0.0011481183 0.001673254 0.0010491781 -215.18484 0 81400 -215.18484 -215.18484 -1.3137523e-06 -1.404069e-05 -1.1698333e-05 2.1797765e-05 -215.18484 0 81500 -215.18484 -215.18484 1.8945468e-08 3.9734759e-08 -1.2430049e-07 1.4140213e-07 -215.18484 0 81600 -215.18484 -215.18484 -2.4015873e-09 -1.3883275e-08 2.4586415e-08 -1.7907902e-08 -215.18484 0 81700 -215.18484 -215.18484 3.2019823e-10 -1.7848666e-10 -9.0342671e-10 2.0425081e-09 -215.18484 0 81762 -215.18484 -215.18484 7.317738e-10 2.2075381e-09 -2.0386838e-10 1.9165171e-10 -215.18484 0 Loop time of 32.4408 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.184842615 -215.184843351 -215.184843351 Force two-norm initial, final = 0.0148657 7.42037e-12 Force max component initial, final = 0.009475 6.87017e-12 Final line search alpha, max atom move = 1 6.87017e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.65 | 30.65 | 30.65 | 0.0 | 94.48 Neigh | 0.024315 | 0.024315 | 0.024315 | 0.0 | 0.07 Comm | 0.36469 | 0.36469 | 0.36469 | 0.0 | 1.12 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.00 Modify | 0.022302 | 0.022302 | 0.022302 | 0.0 | 0.07 Other | | 1.379 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74098 ave 74098 max 74098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74098 Ave neighs/atom = 638.776 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 : 81762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81762 -215.18392 -215.18392 0.49795495 -2.5390734 1.7660809 2.2668573 -215.18392 0 81800 -215.18392 -215.18392 -0.0023200397 0.011194129 -0.024042096 0.0058878479 -215.18392 0 81900 -215.18392 -215.18392 -0.00046308829 0.019250099 0.01496301 -0.035602374 -215.18392 0 82000 -215.18392 -215.18392 4.9407402e-05 0.010450212 -0.0055454285 -0.0047565609 -215.18392 0 82100 -215.18392 -215.18392 -1.5299263e-05 0.00057859921 -9.7981959e-05 -0.00052651504 -215.18392 0 82171 -215.18392 -215.18392 0.00041572083 0.00029607973 0.00030262133 0.00064846144 -215.18392 0 Loop time of 16.4896 on 1 procs for 409 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.183924316 -215.183924817 -215.183924817 Force two-norm initial, final = 0.0120303 2.41632e-06 Force max component initial, final = 0.00790186 2.01807e-06 Final line search alpha, max atom move = 1 2.01807e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.468 | 15.468 | 15.468 | 0.0 | 93.80 Neigh | 0.040816 | 0.040816 | 0.040816 | 0.0 | 0.25 Comm | 0.32601 | 0.32601 | 0.32601 | 0.0 | 1.98 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.01 Other | | 0.6538 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74106 ave 74106 max 74106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74106 Ave neighs/atom = 638.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82171 -215.18321 -215.18321 0.21969932 -2.1322054 1.3248323 1.4664711 -215.18321 0 82200 -215.18321 -215.18321 0.0014671705 -0.01440139 0.043945677 -0.025142776 -215.18321 0 82300 -215.18321 -215.18321 -0.021437001 8.332542e-05 -0.086940059 0.022545732 -215.18321 0 82400 -215.18321 -215.18321 -0.01049551 -0.016526597 -0.0021871949 -0.012772738 -215.18321 0 82428 -215.18321 -215.18321 0.0039532204 -0.0009851718 0.0088966198 0.0039482132 -215.18321 0 Loop time of 10.2939 on 1 procs for 257 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.183211298 -215.183211614 -215.183211614 Force two-norm initial, final = 0.00912934 3.21994e-05 Force max component initial, final = 0.00663567 2.76872e-05 Final line search alpha, max atom move = 1 2.76872e-05 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6511 | 9.6511 | 9.6511 | 0.0 | 93.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19893 | 0.19893 | 0.19893 | 0.0 | 1.93 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.01 Other | | 0.443 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74106 ave 74106 max 74106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74106 Ave neighs/atom = 638.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82428 -215.18271 -215.18271 0.41633539 -1.0666554 0.96485207 1.3508095 -215.18271 0 82500 -215.18271 -215.18271 -0.01194137 -0.01764681 -0.010115096 -0.0080622037 -215.18271 0 82600 -215.18271 -215.18271 0.0001329987 0.00016886997 0.00017638549 5.3740649e-05 -215.18271 0 82700 -215.18271 -215.18271 -2.1797979e-05 -3.401794e-05 3.960302e-05 -7.0979017e-05 -215.18271 0 82708 -215.18271 -215.18271 2.4602153e-06 -1.2128316e-05 -2.7104005e-05 4.6612968e-05 -215.18271 0 Loop time of 11.2466 on 1 procs for 280 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182705083 -215.182705278 -215.182705278 Force two-norm initial, final = 0.00621511 2.80977e-07 Force max component initial, final = 0.00420388 1.45065e-07 Final line search alpha, max atom move = 1 1.45065e-07 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.717 | 10.717 | 10.717 | 0.0 | 95.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12393 | 0.12393 | 0.12393 | 0.0 | 1.10 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.01 Other | | 0.4049 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73930 ave 73930 max 73930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73930 Ave neighs/atom = 637.328 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 : 82708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82708 -215.18241 -215.18241 0.1317999 -0.8443073 0.55597086 0.68373614 -215.18241 0 82800 -215.18241 -215.18241 0.00090939361 -0.0025210157 0.00086392529 0.0043852712 -215.18241 0 82887 -215.18241 -215.18241 -0.00044595969 -0.00063590132 -0.00037544671 -0.00032653104 -215.18241 0 Loop time of 7.22801 on 1 procs for 179 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182407606 -215.182407711 -215.182407711 Force two-norm initial, final = 0.00386537 2.88828e-06 Force max component initial, final = 0.00262759 1.97901e-06 Final line search alpha, max atom move = 1 1.97901e-06 Iterations, force evaluations = 179 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9501 | 6.9501 | 6.9501 | 0.0 | 96.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059993 | 0.059993 | 0.059993 | 0.0 | 0.83 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.01 Other | | 0.2175 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73914 ave 73914 max 73914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73914 Ave neighs/atom = 637.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82887 -215.18232 -215.18232 0.041126939 -0.2477454 0.16326574 0.20786048 -215.18232 0 82900 -215.18232 -215.18232 0.047991123 0.050715911 0.043152679 0.050104778 -215.18232 0 83000 -215.18232 -215.18232 -0.008716647 0.0070177846 -0.011386744 -0.021780982 -215.18232 0 83100 -215.18232 -215.18232 4.0236465e-07 0.00014647849 6.60331e-05 -0.0002113045 -215.18232 0 83200 -215.18232 -215.18232 5.0218178e-06 6.0400964e-06 7.6413116e-06 1.3840453e-06 -215.18232 0 83300 -215.18232 -215.18232 -8.1318442e-08 -6.1827751e-07 5.0455297e-07 -1.3023078e-07 -215.18232 0 83400 -215.18232 -215.18232 5.2412346e-09 3.7800507e-09 6.2657541e-09 5.6778988e-09 -215.18232 0 83500 -215.18232 -215.18232 -1.6736423e-09 -8.3686952e-10 -1.9023831e-09 -2.2816743e-09 -215.18232 0 83600 -215.18232 -215.18232 1.0995379e-09 1.6593534e-09 2.7760793e-10 1.3616522e-09 -215.18232 0 Loop time of 28.6798 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182318258 -215.182318322 -215.182318322 Force two-norm initial, final = 0.00126436 6.81418e-12 Force max component initial, final = 0.000771016 5.16413e-12 Final line search alpha, max atom move = 1 5.16413e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.079 | 27.079 | 27.079 | 0.0 | 94.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35128 | 0.35128 | 0.35128 | 0.0 | 1.22 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.001631 | 0.001631 | 0.001631 | 0.0 | 0.01 Other | | 1.248 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73890 ave 73890 max 73890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73890 Ave neighs/atom = 636.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83600 -215.18244 -215.18244 -0.048730805 0.35027304 -0.22873078 -0.26773468 -215.18244 0 83700 -215.18244 -215.18244 0.01132662 -0.002703235 0.045855237 -0.0091721425 -215.18244 0 83800 -215.18244 -215.18244 0.0038492246 0.0014978741 0.0042981019 0.0057516977 -215.18244 0 83900 -215.18244 -215.18244 -0.0023780132 -0.0023944655 -0.0024193253 -0.0023202487 -215.18244 0 84000 -215.18244 -215.18244 -0.00075674829 -0.00097619738 -0.00089822574 -0.00039582174 -215.18244 0 84013 -215.18244 -215.18244 -5.8037594e-06 -2.2911835e-05 4.3028874e-05 -3.7528318e-05 -215.18244 0 Loop time of 16.6466 on 1 procs for 413 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182437257 -215.182437324 -215.182437324 Force two-norm initial, final = 0.00165344 4.70181e-07 Force max component initial, final = 0.0010901 1.33912e-07 Final line search alpha, max atom move = 1 1.33912e-07 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.769 | 15.769 | 15.769 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26119 | 0.26119 | 0.26119 | 0.0 | 1.57 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.01 Other | | 0.6152 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73914 ave 73914 max 73914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73914 Ave neighs/atom = 637.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84013 -215.18276 -215.18276 -0.32833851 0.57438464 -0.62861413 -0.93078605 -215.18276 0 84100 -215.18276 -215.18276 -0.0015603067 -0.0075830713 -0.0028397307 0.0057418819 -215.18276 0 84134 -215.18276 -215.18276 0.011575509 0.01364042 0.016929639 0.0041564672 -215.18276 0 Loop time of 4.84962 on 1 procs for 121 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182764716 -215.182764829 -215.182764829 Force two-norm initial, final = 0.00399776 7.0148e-05 Force max component initial, final = 0.00289673 5.26872e-05 Final line search alpha, max atom move = 1 5.26872e-05 Iterations, force evaluations = 121 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5739 | 4.5739 | 4.5739 | 0.0 | 94.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02927 | 0.02927 | 0.02927 | 0.0 | 0.60 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.01 Other | | 0.2461 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73922 ave 73922 max 73922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73922 Ave neighs/atom = 637.259 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 : 84134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84134 -215.1833 -215.1833 -0.21968039 1.5516715 -0.99588952 -1.2148231 -215.1833 0 84200 -215.1833 -215.1833 0.011809353 0.0014273318 0.034585676 -0.00058494944 -215.1833 0 84300 -215.1833 -215.1833 0.0023839939 -0.00091988395 0.0021999328 0.0058719328 -215.1833 0 84336 -215.1833 -215.1833 0.0061517693 0.0048584043 0.0041535984 0.0094433053 -215.1833 0 Loop time of 8.14674 on 1 procs for 202 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.183300928 -215.183301135 -215.183301135 Force two-norm initial, final = 0.0069435 4.53324e-05 Force max component initial, final = 0.00482899 2.93888e-05 Final line search alpha, max atom move = 1 2.93888e-05 Iterations, force evaluations = 202 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7614 | 7.7614 | 7.7614 | 0.0 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062664 | 0.062664 | 0.062664 | 0.0 | 0.77 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.01 Other | | 0.3221 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73938 ave 73938 max 73938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73938 Ave neighs/atom = 637.397 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 : 84336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84336 -215.18404 -215.18404 -0.22017944 2.2382702 -1.3844744 -1.5143341 -215.18404 0 84400 -215.18404 -215.18404 0.0016300159 0.023846957 -0.0076630982 -0.011293811 -215.18404 0 84500 -215.18404 -215.18404 -0.0014751836 0.005021355 -0.015202422 0.0057555164 -215.18404 0 84600 -215.18404 -215.18404 0.0010268913 0.00044829375 -0.0010702052 0.0037025852 -215.18404 0 84700 -215.18404 -215.18404 -2.5745118e-06 4.7996605e-05 2.0266696e-05 -7.5986837e-05 -215.18404 0 84800 -215.18404 -215.18404 9.1051451e-07 3.4838173e-07 2.0376359e-06 3.4552586e-07 -215.18404 0 84900 -215.18404 -215.18404 -1.8646055e-09 -1.1549911e-09 -1.6670995e-10 -4.2721155e-09 -215.18404 0 85000 -215.18404 -215.18404 -5.7333462e-09 -5.2116387e-09 -8.7641396e-09 -3.2242602e-09 -215.18404 0 85100 -215.18404 -215.18404 -3.7960759e-10 -4.2518515e-10 -3.6145166e-10 -3.5218597e-10 -215.18404 0 85152 -215.18404 -215.18404 -3.3125859e-09 -3.2132671e-09 -2.5965448e-09 -4.1279457e-09 -215.18404 0 Loop time of 32.8313 on 1 procs for 816 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.184043333 -215.184043671 -215.184043671 Force two-norm initial, final = 0.00953361 1.83235e-11 Force max component initial, final = 0.00696576 1.28467e-11 Final line search alpha, max atom move = 1 1.28467e-11 Iterations, force evaluations = 816 1631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.932 | 30.932 | 30.932 | 0.0 | 94.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.51266 | 0.51266 | 0.51266 | 0.0 | 1.56 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.00 Modify | 0.022315 | 0.022315 | 0.022315 | 0.0 | 0.07 Other | | 1.364 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74098 ave 74098 max 74098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74098 Ave neighs/atom = 638.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85152 -215.18499 -215.18499 -0.69367051 2.6592813 -2.0848389 -2.655454 -215.18499 0 85200 -215.18499 -215.18499 -0.11409968 -0.077958899 -0.18125724 -0.083082892 -215.18499 0 85300 -215.18499 -215.18499 2.4188975e-05 -3.7429808e-05 -3.6036032e-06 0.00011360034 -215.18499 0 85400 -215.18499 -215.18499 9.8657171e-07 3.1236433e-06 -1.1858262e-06 1.0218981e-06 -215.18499 0 85500 -215.18499 -215.18499 -3.3823141e-08 -1.8222296e-08 2.1300156e-07 -2.9624869e-07 -215.18499 0 85600 -215.18499 -215.18499 1.0360165e-08 -4.4283152e-08 3.9554781e-08 3.5808867e-08 -215.18499 0 85653 -215.18499 -215.18499 7.2897677e-10 1.2224589e-09 1.1234963e-09 -1.5902489e-10 -215.18499 0 Loop time of 20.245 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.184990722 -215.184991295 -215.184991295 Force two-norm initial, final = 0.0134666 5.83306e-12 Force max component initial, final = 0.00827599 3.80438e-12 Final line search alpha, max atom move = 1 3.80438e-12 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.961 | 18.961 | 18.961 | 0.0 | 93.66 Neigh | 0.003957 | 0.003957 | 0.003957 | 0.0 | 0.02 Comm | 0.33251 | 0.33251 | 0.33251 | 0.0 | 1.64 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.01 Other | | 0.9466 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 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 : 85653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85653 -215.18614 -215.18614 -0.49826308 3.3096208 -2.1854759 -2.618934 -215.18614 0 85700 -215.18614 -215.18614 0.024631844 0.025273064 0.026351427 0.022271043 -215.18614 0 85800 -215.18614 -215.18614 0.00033422173 0.0070141018 -0.00047916035 -0.0055322763 -215.18614 0 85900 -215.18614 -215.18614 -0.0082667022 -0.005221754 -0.011575704 -0.0080026489 -215.18614 0 86000 -215.18614 -215.18614 5.071613e-06 -1.2880027e-05 3.8934658e-06 2.42014e-05 -215.18614 0 86045 -215.18614 -215.18614 4.6264322e-07 1.4768229e-06 1.2831002e-06 -1.3719935e-06 -215.18614 0 Loop time of 15.9247 on 1 procs for 392 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.186140444 -215.186141184 -215.186141184 Force two-norm initial, final = 0.0149067 4.75242e-08 Force max component initial, final = 0.0102999 9.06809e-09 Final line search alpha, max atom move = 1 9.06809e-09 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.92 | 14.92 | 14.92 | 0.0 | 93.69 Neigh | 0.048778 | 0.048778 | 0.048778 | 0.0 | 0.31 Comm | 0.24347 | 0.24347 | 0.24347 | 0.0 | 1.53 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.01 Other | | 0.7113 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74162 ave 74162 max 74162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74162 Ave neighs/atom = 639.328 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 : 86045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86045 -215.18749 -215.18749 -0.67886951 3.8721637 -2.5774483 -3.3313239 -215.18749 0 86100 -215.18749 -215.18749 -0.01301072 0.010198617 -0.026209461 -0.023021317 -215.18749 0 86200 -215.18749 -215.18749 0.00073514388 0.00020158635 0.0019353871 6.8458147e-05 -215.18749 0 86300 -215.18749 -215.18749 0.00028967054 0.00020923881 0.00036629895 0.00029347386 -215.18749 0 86400 -215.18749 -215.18749 1.0266739e-05 1.4313078e-05 7.8120907e-06 8.6750483e-06 -215.18749 0 86467 -215.18749 -215.18749 6.1407867e-11 -4.6406931e-09 3.8874383e-09 9.3747841e-10 -215.18749 0 Loop time of 17.0626 on 1 procs for 422 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 = -215.187489147 -215.18749017 -215.18749017 Force two-norm initial, final = 0.0179361 2.23547e-10 Force max component initial, final = 0.0120505 4.23662e-11 Final line search alpha, max atom move = 0.5 2.11831e-11 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.157 | 16.157 | 16.157 | 0.0 | 94.69 Neigh | 0.065085 | 0.065085 | 0.065085 | 0.0 | 0.38 Comm | 0.20973 | 0.20973 | 0.20973 | 0.0 | 1.23 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.00 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.01 Other | | 0.6292 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74162 ave 74162 max 74162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74162 Ave neighs/atom = 639.328 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 : 86467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86467 -215.18903 -215.18903 -0.57458582 4.6573493 -2.9564326 -3.4246741 -215.18903 0 86500 -215.18903 -215.18903 -0.042742846 -0.23017345 -0.038766287 0.1407112 -215.18903 0 86600 -215.18903 -215.18903 0.0068495589 0.013632671 0.0080099746 -0.001093969 -215.18903 0 86700 -215.18903 -215.18903 -0.00013223465 0.00029421086 6.1385649e-05 -0.00075230046 -215.18903 0 86800 -215.18903 -215.18903 -0.00020260445 -0.00017034557 -6.9706302e-05 -0.00036776149 -215.18903 0 86900 -215.18903 -215.18903 2.3390262e-06 4.1354398e-06 3.2989636e-06 -4.1732467e-07 -215.18903 0 87000 -215.18903 -215.18903 -1.1113391e-08 1.4770471e-09 1.1692481e-09 -3.598647e-08 -215.18903 0 87100 -215.18903 -215.18903 8.9103043e-10 1.1535106e-09 6.6494377e-10 8.5463689e-10 -215.18903 0 87125 -215.18903 -215.18903 3.469723e-10 -8.7357645e-09 5.1202718e-09 4.6564096e-09 -215.18903 0 Loop time of 26.5084 on 1 procs for 658 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.189033531 -215.189034813 -215.189034813 Force two-norm initial, final = 0.0203535 3.47453e-11 Force max component initial, final = 0.014494 2.71858e-11 Final line search alpha, max atom move = 1 2.71858e-11 Iterations, force evaluations = 658 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.031 | 25.031 | 25.031 | 0.0 | 94.43 Neigh | 0.044551 | 0.044551 | 0.044551 | 0.0 | 0.17 Comm | 0.4141 | 0.4141 | 0.4141 | 0.0 | 1.56 Output | 0.020803 | 0.020803 | 0.020803 | 0.0 | 0.08 Modify | 0.0014999 | 0.0014999 | 0.0014999 | 0.0 | 0.01 Other | | 0.9965 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74162 ave 74162 max 74162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74162 Ave neighs/atom = 639.328 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 : 87125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87125 -215.19077 -215.19077 -0.47106794 5.3909886 -3.2721449 -3.5320476 -215.19077 0 87200 -215.19077 -215.19077 0.0074771643 -0.12608892 0.031690648 0.11682977 -215.19077 0 87300 -215.19077 -215.19077 -2.9506839e-05 -4.5877834e-05 0.0012120043 -0.001254647 -215.19077 0 87400 -215.19077 -215.19077 0.00014259508 0.0001870683 0.00028648075 -4.5763791e-05 -215.19077 0 87500 -215.19077 -215.19077 2.7102412e-05 2.0196821e-05 1.429269e-05 4.6817726e-05 -215.19077 0 87600 -215.19077 -215.19077 1.6148695e-07 -3.5318022e-06 1.6787441e-07 3.8483887e-06 -215.19077 0 87700 -215.19077 -215.19077 -2.2477034e-08 -3.9854474e-08 -3.9352178e-08 1.177555e-08 -215.19077 0 87795 -215.19077 -215.19077 -6.4059568e-10 -3.6625936e-10 -4.7060084e-10 -1.0849268e-09 -215.19077 0 Loop time of 26.9942 on 1 procs for 670 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.190771481 -215.190773048 -215.190773048 Force two-norm initial, final = 0.0226579 4.08318e-12 Force max component initial, final = 0.0167771 3.37639e-12 Final line search alpha, max atom move = 1 3.37639e-12 Iterations, force evaluations = 670 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.359 | 25.359 | 25.359 | 0.0 | 93.94 Neigh | 0.044628 | 0.044628 | 0.044628 | 0.0 | 0.17 Comm | 0.4526 | 0.4526 | 0.4526 | 0.0 | 1.68 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 Modify | 0.0015388 | 0.0015388 | 0.0015388 | 0.0 | 0.01 Other | | 1.136 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74162 ave 74162 max 74162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74162 Ave neighs/atom = 639.328 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 : 87795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87795 -215.1927 -215.1927 -0.55458441 5.6473685 -3.6984442 -3.6126775 -215.1927 0 87800 -215.1927 -215.1927 -0.37972696 -0.55415887 -0.12419299 -0.46082901 -215.1927 0 87900 -215.1927 -215.1927 -0.0015554496 -0.0072830328 0.0078628683 -0.0052461844 -215.1927 0 88000 -215.1927 -215.1927 0.00038768034 0.0018342735 0.00055364913 -0.0012248816 -215.1927 0 88100 -215.1927 -215.1927 0.0064698717 -0.0094771587 0.0098871806 0.018999593 -215.1927 0 88200 -215.1927 -215.1927 1.6412298e-05 0.0001781568 0.00013225599 -0.00026117589 -215.1927 0 88300 -215.1927 -215.1927 5.391331e-06 5.2608175e-06 5.2010787e-06 5.7120968e-06 -215.1927 0 88400 -215.1927 -215.1927 -1.413904e-09 9.8619889e-10 2.1817065e-09 -7.4096174e-09 -215.1927 0 88459 -215.1927 -215.1927 1.1920182e-09 9.5998392e-09 -1.2554215e-08 6.53043e-09 -215.1927 0 Loop time of 26.8698 on 1 procs for 664 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.19269861 -215.192700485 -215.192700485 Force two-norm initial, final = 0.0240169 5.66493e-11 Force max component initial, final = 0.0175749 3.90699e-11 Final line search alpha, max atom move = 1 3.90699e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.114 | 25.114 | 25.114 | 0.0 | 93.47 Neigh | 0.044798 | 0.044798 | 0.044798 | 0.0 | 0.17 Comm | 0.39933 | 0.39933 | 0.39933 | 0.0 | 1.49 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.038277 | 0.038277 | 0.038277 | 0.0 | 0.14 Other | | 1.273 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 88459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88459 -215.19481 -215.19481 -0.91799825 6.0075703 -4.2029653 -4.5585998 -215.19481 0 88500 -215.19481 -215.19481 -0.41815981 -0.51157531 -0.56908033 -0.17382378 -215.19481 0 88600 -215.19481 -215.19481 -0.019280343 0.015018136 0.023195861 -0.096055025 -215.19481 0 88700 -215.19481 -215.19481 -0.0047929289 -0.0070133263 -0.0067411952 -0.0006242652 -215.19481 0 88800 -215.19481 -215.19481 0.0047566715 0.0016762821 0.0047821765 0.0078115558 -215.19481 0 88900 -215.19481 -215.19481 7.5616902e-07 -1.6802847e-06 -3.7984793e-06 7.747271e-06 -215.19481 0 89000 -215.19481 -215.19481 -5.2763906e-10 1.2417893e-09 -1.9199263e-09 -9.0478018e-10 -215.19481 0 89066 -215.19481 -215.19481 -4.4702947e-09 -1.1713551e-08 1.3906565e-08 -1.5603898e-08 -215.19481 0 Loop time of 24.5552 on 1 procs for 607 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.194808996 -215.194811322 -215.194811322 Force two-norm initial, final = 0.0270667 7.62149e-11 Force max component initial, final = 0.0186958 4.85604e-11 Final line search alpha, max atom move = 1 4.85604e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.933 | 22.933 | 22.933 | 0.0 | 93.39 Neigh | 0.10962 | 0.10962 | 0.10962 | 0.0 | 0.45 Comm | 0.45405 | 0.45405 | 0.45405 | 0.0 | 1.85 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.0013912 | 0.0013912 | 0.0013912 | 0.0 | 0.01 Other | | 1.057 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 89066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89066 -215.1971 -215.1971 -0.90141026 6.9369546 -4.4747491 -5.1664363 -215.1971 0 89100 -215.1971 -215.1971 -0.068296336 -0.30414674 0.26746973 -0.16821201 -215.1971 0 89200 -215.1971 -215.1971 0.057578691 0.12870731 0.031183539 0.012845227 -215.1971 0 89300 -215.1971 -215.1971 -0.0083491396 -0.013281842 -0.010166874 -0.0015987027 -215.1971 0 89400 -215.1971 -215.1971 0.0010423963 0.00053655784 0.0020163206 0.00057431057 -215.1971 0 89500 -215.1971 -215.1971 1.1984289e-07 -3.1645917e-08 7.2383939e-08 3.1879064e-07 -215.1971 0 89600 -215.1971 -215.1971 -4.9984838e-10 5.4593003e-09 -1.6396474e-08 9.4376285e-09 -215.1971 0 89700 -215.1971 -215.1971 5.728941e-10 1.1603104e-09 -2.7144045e-09 3.2727763e-09 -215.1971 0 89705 -215.1971 -215.1971 -2.0526371e-09 2.3114315e-09 -2.2785284e-09 -6.1908144e-09 -215.1971 0 Loop time of 25.7568 on 1 procs for 639 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.197097517 -215.197100325 -215.197100325 Force two-norm initial, final = 0.0305126 2.19333e-11 Force max component initial, final = 0.021588 1.92662e-11 Final line search alpha, max atom move = 1 1.92662e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.086 | 24.086 | 24.086 | 0.0 | 93.51 Neigh | 0.04876 | 0.04876 | 0.04876 | 0.0 | 0.19 Comm | 0.60395 | 0.60395 | 0.60395 | 0.0 | 2.34 Output | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.00 Modify | 0.0015037 | 0.0015037 | 0.0015037 | 0.0 | 0.01 Other | | 1.016 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 89705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89705 -215.19956 -215.19956 -1.2602739 7.1399882 -4.9910648 -5.9297449 -215.19956 0 89800 -215.19956 -215.19956 -0.061947189 -0.047550667 -0.042657787 -0.095633113 -215.19956 0 89900 -215.19956 -215.19956 0.0042222277 0.015865274 0.045394526 -0.048593116 -215.19956 0 90000 -215.19956 -215.19956 0.0001508659 6.4019101e-05 -0.00050693305 0.00089551165 -215.19956 0 90030 -215.19956 -215.19956 -3.8727468e-05 -5.5422156e-05 0.00031796536 -0.00037872561 -215.19956 0 Loop time of 13.1202 on 1 procs for 325 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.19955848 -215.199561801 -215.199561801 Force two-norm initial, final = 0.0330153 1.76159e-06 Force max component initial, final = 0.0222197 1.17861e-06 Final line search alpha, max atom move = 1 1.17861e-06 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.377 | 12.377 | 12.377 | 0.0 | 94.33 Neigh | 0.089711 | 0.089711 | 0.089711 | 0.0 | 0.68 Comm | 0.13745 | 0.13745 | 0.13745 | 0.0 | 1.05 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.01 Other | | 0.5152 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74162 ave 74162 max 74162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74162 Ave neighs/atom = 639.328 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 : 90030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90030 -215.20218 -215.20218 -1.1419846 7.785266 -5.2407561 -5.9704636 -215.20218 0 90100 -215.20219 -215.20219 0.21476899 0.16380497 -0.08553495 0.56603695 -215.20219 0 90200 -215.20219 -215.20219 -0.081005118 -0.12119075 -0.12342975 0.0016051485 -215.20219 0 90300 -215.20219 -215.20219 -0.020920004 -0.036198601 -0.046961034 0.020399621 -215.20219 0 90400 -215.20219 -215.20219 -0.04689066 -0.041874039 -0.021557696 -0.077240245 -215.20219 0 90500 -215.20219 -215.20219 -0.0012589772 -0.0022822571 -0.00019155865 -0.001303116 -215.20219 0 90600 -215.20219 -215.20219 -2.1939424e-07 -5.0962664e-07 9.4555261e-08 -2.4311135e-07 -215.20219 0 90700 -215.20219 -215.20219 -9.6043178e-10 -5.7720855e-10 1.8899808e-09 -4.1940676e-09 -215.20219 0 90789 -215.20219 -215.20219 3.9942407e-09 6.9814924e-09 2.2687296e-09 2.7325001e-09 -215.20219 0 Loop time of 30.6283 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.202183909 -215.202187558 -215.202187558 Force two-norm initial, final = 0.0348519 3.29755e-11 Force max component initial, final = 0.0242276 2.17255e-11 Final line search alpha, max atom move = 1 2.17255e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.775 | 28.775 | 28.775 | 0.0 | 93.95 Neigh | 0.085411 | 0.085411 | 0.085411 | 0.0 | 0.28 Comm | 0.52355 | 0.52355 | 0.52355 | 0.0 | 1.71 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.0017276 | 0.0017276 | 0.0017276 | 0.0 | 0.01 Other | | 1.242 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74162 ave 74162 max 74162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74162 Ave neighs/atom = 639.328 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 : 90789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90789 -215.20497 -215.20497 -1.3997186 7.8903579 -5.7123043 -6.3772095 -215.20497 0 90800 -215.20497 -215.20497 0.32488893 0.39878924 0.29215231 0.28372524 -215.20497 0 90900 -215.20497 -215.20497 0.13739129 0.22575768 0.12732236 0.059093826 -215.20497 0 91000 -215.20497 -215.20497 -0.024399267 -0.042645061 -0.032728114 0.0021753737 -215.20497 0 91100 -215.20497 -215.20497 0.014662261 0.0049452157 0.068963661 -0.029922093 -215.20497 0 91200 -215.20497 -215.20497 -0.00015732986 0.0019054321 0.0021727793 -0.004550201 -215.20497 0 91300 -215.20497 -215.20497 -2.5305416e-07 -1.7031449e-07 -4.3466143e-07 -1.5418654e-07 -215.20497 0 91311 -215.20497 -215.20497 4.7868578e-06 4.7861944e-06 4.2181273e-06 5.3562517e-06 -215.20497 0 Loop time of 21.0199 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 = -215.204967516 -215.204971626 -215.204971626 Force two-norm initial, final = 0.0364879 2.60359e-08 Force max component initial, final = 0.0245545 1.66686e-08 Final line search alpha, max atom move = 1 1.66686e-08 Iterations, force evaluations = 522 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.647 | 19.647 | 19.647 | 0.0 | 93.47 Neigh | 0.089466 | 0.089466 | 0.089466 | 0.0 | 0.43 Comm | 0.30227 | 0.30227 | 0.30227 | 0.0 | 1.44 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.0011973 | 0.0011973 | 0.0011973 | 0.0 | 0.01 Other | | 0.9791 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74162 ave 74162 max 74162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74162 Ave neighs/atom = 639.328 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 : 91311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91311 -215.2079 -215.2079 -1.2751388 8.8152122 -5.9790663 -6.6615624 -215.2079 0 91400 -215.20791 -215.20791 0.28360661 0.14749618 0.5638707 0.13945294 -215.20791 0 91500 -215.20791 -215.20791 -0.01087084 -0.010683035 -0.0061668195 -0.015762666 -215.20791 0 91600 -215.20791 -215.20791 -0.0030498846 -0.0029439142 -0.0043620923 -0.0018436472 -215.20791 0 91700 -215.20791 -215.20791 -4.7914404e-06 0.00011917533 5.7692539e-05 -0.00019124219 -215.20791 0 91800 -215.20791 -215.20791 -1.0539002e-06 -6.4976467e-09 -2.0871213e-06 -1.0680817e-06 -215.20791 0 91900 -215.20791 -215.20791 4.4674542e-08 2.5263626e-08 6.4717539e-08 4.404246e-08 -215.20791 0 92000 -215.20791 -215.20791 4.229728e-09 3.0106272e-09 6.2730973e-09 3.4054596e-09 -215.20791 0 92069 -215.20791 -215.20791 1.6192145e-10 2.4469983e-10 2.6775191e-10 -2.6687386e-11 -215.20791 0 Loop time of 30.5916 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.207900954 -215.207905522 -215.207905522 Force two-norm initial, final = 0.0393567 1.74008e-12 Force max component initial, final = 0.0274324 8.3324e-13 Final line search alpha, max atom move = 1 8.3324e-13 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.678 | 28.678 | 28.678 | 0.0 | 93.75 Neigh | 0.11346 | 0.11346 | 0.11346 | 0.0 | 0.37 Comm | 0.53146 | 0.53146 | 0.53146 | 0.0 | 1.74 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.00 Modify | 0.0017607 | 0.0017607 | 0.0017607 | 0.0 | 0.01 Other | | 1.266 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74170 ave 74170 max 74170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74170 Ave neighs/atom = 639.397 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 : 92069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92069 -215.21098 -215.21098 -1.3350299 9.3156966 -6.3418785 -6.9789078 -215.21098 0 92100 -215.21098 -215.21098 -0.0014821096 -0.020062176 0.00038522008 0.015230627 -215.21098 0 92200 -215.21098 -215.21098 -0.008337877 -0.039507981 -0.0012782444 0.015772594 -215.21098 0 92300 -215.21098 -215.21098 0.00038720548 0.0019063583 8.394071e-05 -0.00082868257 -215.21098 0 92400 -215.21098 -215.21098 -8.4618917e-06 -7.1347437e-06 -1.342798e-05 -4.8229512e-06 -215.21098 0 92438 -215.21098 -215.21098 2.3754367e-06 2.3783393e-06 2.421806e-06 2.3261648e-06 -215.21098 0 Loop time of 14.993 on 1 procs for 369 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.21097543 -215.210980463 -215.210980463 Force two-norm initial, final = 0.0415211 1.65167e-08 Force max component initial, final = 0.0289896 7.53657e-09 Final line search alpha, max atom move = 1 7.53657e-09 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.258 | 14.258 | 14.258 | 0.0 | 95.10 Neigh | 0.069132 | 0.069132 | 0.069132 | 0.0 | 0.46 Comm | 0.2415 | 0.2415 | 0.2415 | 0.0 | 1.61 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.021307 | 0.021307 | 0.021307 | 0.0 | 0.14 Other | | 0.4025 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74170 ave 74170 max 74170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74170 Ave neighs/atom = 639.397 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 : 92438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92438 -215.21418 -215.21418 -1.4385238 9.6664427 -6.7007174 -7.2812968 -215.21418 0 92500 -215.21419 -215.21419 -0.14529055 -0.053908326 -0.11134146 -0.27062185 -215.21419 0 92600 -215.21419 -215.21419 -0.025487503 -0.039431019 0.011618607 -0.048650097 -215.21419 0 92700 -215.21419 -215.21419 -0.0026878781 -0.0024968462 -0.0035816439 -0.0019851442 -215.21419 0 92800 -215.21419 -215.21419 -0.00064137112 -0.0006445137 -0.00064726283 -0.00063233682 -215.21419 0 92900 -215.21419 -215.21419 1.468815e-05 1.6068551e-05 1.5323669e-05 1.267223e-05 -215.21419 0 93000 -215.21419 -215.21419 -8.7198344e-11 -1.1702517e-09 -1.8708255e-09 2.7794821e-09 -215.21419 0 93037 -215.21419 -215.21419 -4.769832e-09 -6.418904e-09 -3.6571908e-09 -4.2334013e-09 -215.21419 0 Loop time of 24.2533 on 1 procs for 599 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.214182416 -215.214187902 -215.214187902 Force two-norm initial, final = 0.0433303 2.7878e-11 Force max component initial, final = 0.0300809 1.99739e-11 Final line search alpha, max atom move = 1 1.99739e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.957 | 22.957 | 22.957 | 0.0 | 94.65 Neigh | 0.10594 | 0.10594 | 0.10594 | 0.0 | 0.44 Comm | 0.29393 | 0.29393 | 0.29393 | 0.0 | 1.21 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.0014117 | 0.0014117 | 0.0014117 | 0.0 | 0.01 Other | | 0.8949 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74170 ave 74170 max 74170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74170 Ave neighs/atom = 639.397 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 : 93037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93037 -215.21751 -215.21751 -1.3974802 10.487419 -7.0400552 -7.6398047 -215.21751 0 93100 -215.21752 -215.21752 -0.070745827 0.21223085 0.14312102 -0.56758936 -215.21752 0 93200 -215.21752 -215.21752 0.018791244 0.0033480461 0.030617418 0.022408269 -215.21752 0 93300 -215.21752 -215.21752 0.00025834942 0.00014691564 0.0004909748 0.00013715781 -215.21752 0 93400 -215.21752 -215.21752 8.299588e-07 -2.3836849e-05 -4.5296346e-07 2.6779688e-05 -215.21752 0 93450 -215.21752 -215.21752 -4.6132922e-07 4.6246297e-06 -6.7391364e-06 7.3051908e-07 -215.21752 0 Loop time of 16.7129 on 1 procs for 413 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.217513554 -215.217519545 -215.217519545 Force two-norm initial, final = 0.0462227 4.67914e-08 Force max component initial, final = 0.0326354 2.09716e-08 Final line search alpha, max atom move = 1 2.09716e-08 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.816 | 15.816 | 15.816 | 0.0 | 94.63 Neigh | 0.073087 | 0.073087 | 0.073087 | 0.0 | 0.44 Comm | 0.26989 | 0.26989 | 0.26989 | 0.0 | 1.61 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.021419 | 0.021419 | 0.021419 | 0.0 | 0.13 Other | | 0.5326 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 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 : 93450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93450 -215.22096 -215.22096 -1.6352306 10.695538 -7.4056388 -8.1955911 -215.22096 0 93500 -215.22096 -215.22096 0.25828346 0.13872662 0.15093296 0.48519078 -215.22096 0 93600 -215.22097 -215.22097 0.18529221 0.32934698 0.05180349 0.17472617 -215.22097 0 93700 -215.22097 -215.22097 0.072800758 0.075571587 0.014864452 0.12796623 -215.22097 0 93800 -215.22097 -215.22097 0.10202281 0.14624893 0.031978818 0.12784067 -215.22097 0 93900 -215.22097 -215.22097 -0.00060170826 -0.001400494 -0.0011799299 0.00077529911 -215.22097 0 94000 -215.22097 -215.22097 -1.5464864e-06 -7.5596474e-07 2.9130288e-06 -6.7965234e-06 -215.22097 0 94100 -215.22097 -215.22097 -4.8682334e-08 4.6191314e-07 1.8642206e-07 -7.943822e-07 -215.22097 0 94200 -215.22097 -215.22097 -4.3980189e-09 -4.6213502e-09 -2.3532364e-09 -6.2194703e-09 -215.22097 0 94269 -215.22097 -215.22097 3.9980416e-10 2.6727582e-09 5.4286588e-10 -2.0162116e-09 -215.22097 0 Loop time of 33.0249 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.220958949 -215.220965487 -215.220965487 Force two-norm initial, final = 0.0481387 1.56717e-11 Force max component initial, final = 0.0332827 8.31673e-12 Final line search alpha, max atom move = 1 8.31673e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.177 | 31.177 | 31.177 | 0.0 | 94.41 Neigh | 0.06889 | 0.06889 | 0.06889 | 0.0 | 0.21 Comm | 0.53384 | 0.53384 | 0.53384 | 0.0 | 1.62 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.00 Modify | 0.0018981 | 0.0018981 | 0.0018981 | 0.0 | 0.01 Other | | 1.242 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 94269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94269 -215.22451 -215.22451 -1.8218885 10.83509 -7.7627669 -8.5379889 -215.22451 0 94300 -215.22452 -215.22452 0.43024727 0.61697978 0.34072018 0.33304186 -215.22452 0 94400 -215.22452 -215.22452 -0.0062045886 0.038467764 0.02992985 -0.08701138 -215.22452 0 94500 -215.22452 -215.22452 -0.084686388 -0.025471743 -0.19472312 -0.033864305 -215.22452 0 94600 -215.22452 -215.22452 0.023468868 0.036433875 0.028233299 0.0057394307 -215.22452 0 94682 -215.22452 -215.22452 -0.00090084864 0.0024933515 0.006882 -0.012077897 -215.22452 0 Loop time of 16.7247 on 1 procs for 413 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.2245089 -215.22451591 -215.22451591 Force two-norm initial, final = 0.0495598 4.81098e-05 Force max component initial, final = 0.0337166 3.75845e-05 Final line search alpha, max atom move = 1 3.75845e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.673 | 15.673 | 15.673 | 0.0 | 93.71 Neigh | 0.093291 | 0.093291 | 0.093291 | 0.0 | 0.56 Comm | 0.24105 | 0.24105 | 0.24105 | 0.0 | 1.44 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.021435 | 0.021435 | 0.021435 | 0.0 | 0.13 Other | | 0.6954 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 94682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94682 -215.22815 -215.22815 -1.7223476 11.230317 -8.0888212 -8.3085388 -215.22815 0 94700 -215.22816 -215.22816 -0.0048657604 0.26941125 0.58105632 -0.86506485 -215.22816 0 94800 -215.22816 -215.22816 0.11466834 0.054990452 0.12935388 0.15966069 -215.22816 0 94900 -215.22816 -215.22816 0.05647053 0.0089255862 0.057206958 0.10327904 -215.22816 0 95000 -215.22816 -215.22816 0.02028938 0.05832421 0.035730667 -0.033186736 -215.22816 0 95100 -215.22816 -215.22816 -0.0012951987 -0.0081176004 0.0014479051 0.0027840993 -215.22816 0 95200 -215.22816 -215.22816 1.0530184e-06 2.3261763e-05 1.0433229e-05 -3.0535937e-05 -215.22816 0 95300 -215.22816 -215.22816 1.8079575e-08 4.4156945e-09 3.5185571e-08 1.463746e-08 -215.22816 0 95400 -215.22816 -215.22816 -2.6821698e-09 -5.1009937e-09 -8.3066315e-09 5.3611157e-09 -215.22816 0 95418 -215.22816 -215.22816 -3.0277794e-10 9.8077541e-11 -6.2527028e-10 -3.8114109e-10 -215.22816 0 Loop time of 29.7473 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.228153306 -215.228160483 -215.228160483 Force two-norm initial, final = 0.0505434 4.78852e-12 Force max component initial, final = 0.0349461 1.94574e-12 Final line search alpha, max atom move = 1 1.94574e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.197 | 28.197 | 28.197 | 0.0 | 94.79 Neigh | 0.04837 | 0.04837 | 0.04837 | 0.0 | 0.16 Comm | 0.36169 | 0.36169 | 0.36169 | 0.0 | 1.22 Output | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.00 Modify | 0.017972 | 0.017972 | 0.017972 | 0.0 | 0.06 Other | | 1.122 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 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 : 95418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95418 -215.23188 -215.23188 -1.6133833 12.013972 -8.4263255 -8.4277964 -215.23188 0 95500 -215.23189 -215.23189 -0.20547915 0.09689228 -0.22693831 -0.48639143 -215.23189 0 95600 -215.23189 -215.23189 -0.063084061 -0.021431332 -0.17685152 0.0090306724 -215.23189 0 95700 -215.23189 -215.23189 -0.066478657 -0.080079479 -0.072827252 -0.046529242 -215.23189 0 95800 -215.23189 -215.23189 -0.00057413394 -0.0035382033 -0.009980384 0.011796185 -215.23189 0 95900 -215.23189 -215.23189 -9.5598993e-07 9.3000796e-06 -5.7635365e-06 -6.4045129e-06 -215.23189 0 96000 -215.23189 -215.23189 -1.4114436e-06 -1.253201e-06 -8.0537109e-07 -2.1757587e-06 -215.23189 0 96067 -215.23189 -215.23189 1.5554359e-08 -7.2276731e-09 -4.185786e-10 5.4309329e-08 -215.23189 0 Loop time of 26.1492 on 1 procs for 649 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.23187834 -215.231885931 -215.231885931 Force two-norm initial, final = 0.0529677 1.78221e-10 Force max component initial, final = 0.0373843 1.68998e-10 Final line search alpha, max atom move = 1 1.68998e-10 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.366 | 24.366 | 24.366 | 0.0 | 93.18 Neigh | 0.11352 | 0.11352 | 0.11352 | 0.0 | 0.43 Comm | 0.66201 | 0.66201 | 0.66201 | 0.0 | 2.53 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.0015168 | 0.0015168 | 0.0015168 | 0.0 | 0.01 Other | | 1.005 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 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 : 96067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96067 -215.23567 -215.23567 -1.5943129 12.468403 -8.7548961 -8.4964451 -215.23567 0 96100 -215.23568 -215.23568 -0.041070895 -0.10858817 0.023190235 -0.037814748 -215.23568 0 96200 -215.23568 -215.23568 0.00011835945 -0.0010165552 2.4428559e-05 0.001347205 -215.23568 0 96203 -215.23568 -215.23568 0.0025538155 0.0025925796 0.0074377655 -0.0023688986 -215.23568 0 Loop time of 5.60459 on 1 procs for 136 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.235672166 -215.235680071 -215.235680071 Force two-norm initial, final = 0.054592 2.60585e-05 Force max component initial, final = 0.0387979 2.31447e-05 Final line search alpha, max atom move = 1 2.31447e-05 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2405 | 5.2405 | 5.2405 | 0.0 | 93.50 Neigh | 0.089212 | 0.089212 | 0.089212 | 0.0 | 1.59 Comm | 0.076944 | 0.076944 | 0.076944 | 0.0 | 1.37 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.01 Other | | 0.1975 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74114 ave 74114 max 74114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74114 Ave neighs/atom = 638.914 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 : 96203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96203 -215.23952 -215.23952 -1.7564436 12.732302 -9.1315787 -8.8700543 -215.23952 0 96300 -215.23953 -215.23953 -0.0059432517 0.051818376 -0.045688355 -0.023959777 -215.23953 0 96392 -215.23953 -215.23953 -8.3144484e-05 0.01101087 0.0092699115 -0.020530215 -215.23953 0 Loop time of 7.72747 on 1 procs for 189 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.239522415 -215.239530877 -215.239530877 Force two-norm initial, final = 0.0563376 7.88848e-05 Force max component initial, final = 0.0396187 6.38842e-05 Final line search alpha, max atom move = 1 6.38842e-05 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2493 | 7.2493 | 7.2493 | 0.0 | 93.81 Neigh | 0.068847 | 0.068847 | 0.068847 | 0.0 | 0.89 Comm | 0.13948 | 0.13948 | 0.13948 | 0.0 | 1.81 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.01 Other | | 0.2694 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73914 ave 73914 max 73914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73914 Ave neighs/atom = 637.19 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 : 96392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96392 -215.24342 -215.24342 -1.6834966 13.15553 -9.3858183 -8.8202016 -215.24342 0 96400 -215.24342 -215.24342 -0.2756183 -0.99968917 0.15982619 0.013008088 -215.24342 0 96500 -215.24343 -215.24343 -0.025568808 -0.086793176 0.18935006 -0.17926331 -215.24343 0 96600 -215.24343 -215.24343 -0.0017088467 -0.014916192 -0.031571693 0.041361345 -215.24343 0 96700 -215.24343 -215.24343 0.0083381477 -0.011570453 0.0034394418 0.033145454 -215.24343 0 96800 -215.24343 -215.24343 -9.0423875e-05 -0.00052054443 -8.7117319e-05 0.00033639013 -215.24343 0 96900 -215.24343 -215.24343 1.8270192e-07 -3.1065978e-07 -1.683611e-06 2.5423766e-06 -215.24343 0 96958 -215.24343 -215.24343 -8.3388522e-09 -4.926296e-09 -1.1607402e-08 -8.4828584e-09 -215.24343 0 Loop time of 22.9213 on 1 procs for 566 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.243417708 -215.243426194 -215.243426194 Force two-norm initial, final = 0.0575987 5.44393e-11 Force max component initial, final = 0.0409352 3.6119e-11 Final line search alpha, max atom move = 1 3.6119e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.638 | 21.638 | 21.638 | 0.0 | 94.40 Neigh | 0.08516 | 0.08516 | 0.08516 | 0.0 | 0.37 Comm | 0.42131 | 0.42131 | 0.42131 | 0.0 | 1.84 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.001307 | 0.001307 | 0.001307 | 0.0 | 0.01 Other | | 0.7752 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73890 ave 73890 max 73890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73890 Ave neighs/atom = 636.983 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 : 96958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96958 -215.24734 -215.24734 -1.6943824 13.482664 -9.7038677 -8.8619436 -215.24734 0 97000 -215.24735 -215.24735 0.26248625 0.15753013 0.18539064 0.44453799 -215.24735 0 97100 -215.24735 -215.24735 0.0011315388 -0.0067318007 -0.0029016852 0.013028102 -215.24735 0 97200 -215.24735 -215.24735 -0.0042911725 0.00048051709 -0.0022290607 -0.011124974 -215.24735 0 97300 -215.24735 -215.24735 0.0015842572 0.0011247435 0.002350719 0.0012773091 -215.24735 0 97400 -215.24735 -215.24735 -5.9378942e-07 5.5404988e-06 -1.7547287e-06 -5.5671383e-06 -215.24735 0 97500 -215.24735 -215.24735 -3.6014204e-09 -8.6287755e-09 1.8173012e-08 -2.0348497e-08 -215.24735 0 97541 -215.24735 -215.24735 1.2925459e-09 7.2462037e-10 3.7136352e-09 -5.6061782e-10 -215.24735 0 Loop time of 23.6326 on 1 procs for 583 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.247342343 -215.247351058 -215.247351058 Force two-norm initial, final = 0.0588931 1.25338e-11 Force max component initial, final = 0.0419527 1.15557e-11 Final line search alpha, max atom move = 1 1.15557e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.999 | 21.999 | 21.999 | 0.0 | 93.09 Neigh | 0.11338 | 0.11338 | 0.11338 | 0.0 | 0.48 Comm | 0.32027 | 0.32027 | 0.32027 | 0.0 | 1.36 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.00 Modify | 0.0013716 | 0.0013716 | 0.0013716 | 0.0 | 0.01 Other | | 1.198 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73914 ave 73914 max 73914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73914 Ave neighs/atom = 637.19 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 : 97541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97541 -215.25128 -215.25128 -1.6992861 13.800086 -10.005343 -8.8926009 -215.25128 0 97600 -215.25129 -215.25129 -0.18668675 0.22247816 -0.67990557 -0.10263285 -215.25129 0 97700 -215.25129 -215.25129 -0.0080745942 -0.011915385 -0.0087169055 -0.0035914925 -215.25129 0 97800 -215.25129 -215.25129 -0.0012019111 -0.0010496555 -0.0031274376 0.0005713597 -215.25129 0 97900 -215.25129 -215.25129 -6.5378932e-08 -7.400919e-06 -1.594204e-06 8.7989862e-06 -215.25129 0 97924 -215.25129 -215.25129 6.6359655e-09 -3.3339645e-08 -1.8310511e-08 7.1558053e-08 -215.25129 0 Loop time of 15.7057 on 1 procs for 383 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 = -215.251282572 -215.251291454 -215.251291454 Force two-norm initial, final = 0.060127 6.0755e-09 Force max component initial, final = 0.0429399 1.28522e-09 Final line search alpha, max atom move = 0.5 6.42612e-10 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.478 | 14.478 | 14.478 | 0.0 | 92.18 Neigh | 0.076894 | 0.076894 | 0.076894 | 0.0 | 0.49 Comm | 0.27498 | 0.27498 | 0.27498 | 0.0 | 1.75 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.01 Other | | 0.8749 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73922 ave 73922 max 73922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73922 Ave neighs/atom = 637.259 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 : 97924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97924 -215.25522 -215.25522 -1.6979295 14.095915 -10.299088 -8.8906155 -215.25522 0 98000 -215.25523 -215.25523 0.032404487 0.032832879 0.043002368 0.021378215 -215.25523 0 98100 -215.25523 -215.25523 0.00058753433 -0.01145572 0.0083448104 0.0048735126 -215.25523 0 98200 -215.25523 -215.25523 7.6095944e-05 0.0001180934 9.2989332e-05 1.7205105e-05 -215.25523 0 98300 -215.25523 -215.25523 -1.1904768e-06 -2.5083309e-06 -1.5731553e-07 -9.0578389e-07 -215.25523 0 98400 -215.25523 -215.25523 -1.5643647e-07 3.6267115e-08 5.47196e-08 -5.6029611e-07 -215.25523 0 98500 -215.25523 -215.25523 -6.4982979e-09 -1.0449369e-08 -2.628668e-09 -6.416857e-09 -215.25523 0 98600 -215.25523 -215.25523 -2.2420425e-09 5.5310216e-09 -3.3872751e-11 -1.2223276e-08 -215.25523 0 98661 -215.25523 -215.25523 7.3335769e-10 -4.0654976e-10 1.0588516e-09 1.5477712e-09 -215.25523 0 Loop time of 29.9435 on 1 procs for 737 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 = -215.255223893 -215.255232889 -215.255232889 Force two-norm initial, final = 0.0612578 6.03112e-12 Force max component initial, final = 0.04386 4.81602e-12 Final line search alpha, max atom move = 1 4.81602e-12 Iterations, force evaluations = 737 1473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.255 | 28.255 | 28.255 | 0.0 | 94.36 Neigh | 0.077002 | 0.077002 | 0.077002 | 0.0 | 0.26 Comm | 0.38219 | 0.38219 | 0.38219 | 0.0 | 1.28 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.00 Modify | 0.0017371 | 0.0017371 | 0.0017371 | 0.0 | 0.01 Other | | 1.227 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73962 ave 73962 max 73962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73962 Ave neighs/atom = 637.603 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 : 98661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98661 -215.25915 -215.25915 -1.5961723 14.514292 -10.488886 -8.8139228 -215.25915 0 98700 -215.25916 -215.25916 -0.4625807 -1.0853873 0.14243158 -0.44478633 -215.25916 0 98800 -215.25916 -215.25916 -0.31217651 -0.13247215 -0.20558961 -0.59846776 -215.25916 0 98900 -215.25916 -215.25916 -0.033931931 0.0096566916 -0.020365184 -0.091087301 -215.25916 0 99000 -215.25916 -215.25916 -0.063214497 -0.04741821 -0.011584839 -0.13064044 -215.25916 0 99100 -215.25916 -215.25916 -0.00010203496 0.00020364921 -0.000221813 -0.00028794108 -215.25916 0 99200 -215.25916 -215.25916 7.8566538e-06 1.175133e-05 3.5906736e-06 8.2279574e-06 -215.25916 0 99300 -215.25916 -215.25916 1.8577274e-07 1.5237655e-06 -3.2021244e-07 -6.4623483e-07 -215.25916 0 99400 -215.25916 -215.25916 -3.7571057e-10 -2.7489938e-09 -5.1090623e-09 6.7309243e-09 -215.25916 0 99420 -215.25916 -215.25916 3.591297e-09 1.2374458e-08 -1.3340521e-08 1.1739953e-08 -215.25916 0 Loop time of 31.0508 on 1 procs for 759 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 = -215.259151732 -215.259160767 -215.259160767 Force two-norm initial, final = 0.0623943 6.75399e-11 Force max component initial, final = 0.0451613 4.15105e-11 Final line search alpha, max atom move = 1 4.15105e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.443 | 29.443 | 29.443 | 0.0 | 94.82 Neigh | 0.11807 | 0.11807 | 0.11807 | 0.0 | 0.38 Comm | 0.46256 | 0.46256 | 0.46256 | 0.0 | 1.49 Output | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.00 Modify | 0.0018108 | 0.0018108 | 0.0018108 | 0.0 | 0.01 Other | | 1.025 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74170 ave 74170 max 74170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74170 Ave neighs/atom = 639.397 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 : 99420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99420 -215.26305 -215.26305 -1.6768447 14.617965 -10.863052 -8.7854471 -215.26305 0 99500 -215.26306 -215.26306 0.33631134 -0.11018284 0.78173321 0.33738365 -215.26306 0 99600 -215.26306 -215.26306 0.014831608 0.026608282 0.0017759732 0.016110567 -215.26306 0 99700 -215.26306 -215.26306 0.017658972 -0.0023885966 0.031096261 0.024269251 -215.26306 0 99800 -215.26306 -215.26306 0.0017392297 0.0016809414 0.0016288007 0.001907947 -215.26306 0 99900 -215.26306 -215.26306 1.2942268e-05 -1.4476875e-05 4.1014617e-05 1.2289062e-05 -215.26306 0 100000 -215.26306 -215.26306 -1.6636647e-07 -2.9191163e-07 -2.9250885e-07 8.5321059e-08 -215.26306 0 100100 -215.26306 -215.26306 -7.2799846e-09 -7.8662197e-09 -1.8302095e-08 4.3283604e-09 -215.26306 0 100182 -215.26306 -215.26306 -1.2155495e-09 -2.3981605e-09 -1.3856318e-09 1.3714366e-10 -215.26306 0 Loop time of 30.7861 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.263050745 -215.263059807 -215.263059807 Force two-norm initial, final = 0.0632002 1.24682e-11 Force max component initial, final = 0.0454834 7.46128e-12 Final line search alpha, max atom move = 1 7.46128e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.863 | 28.863 | 28.863 | 0.0 | 93.75 Neigh | 0.14231 | 0.14231 | 0.14231 | 0.0 | 0.46 Comm | 0.49545 | 0.49545 | 0.49545 | 0.0 | 1.61 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.0017688 | 0.0017688 | 0.0017688 | 0.0 | 0.01 Other | | 1.283 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74170 ave 74170 max 74170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74170 Ave neighs/atom = 639.397 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 : 100182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100182 -215.2669 -215.2669 -1.655643 14.844231 -11.131206 -8.6799539 -215.2669 0 100200 -215.26691 -215.26691 0.30595058 -0.35647473 1.5579993 -0.28367285 -215.26691 0 100300 -215.26691 -215.26691 0.041788356 0.14288882 0.035526626 -0.053050376 -215.26691 0 100400 -215.26691 -215.26691 -0.033513019 -0.034085164 -0.027638616 -0.038815278 -215.26691 0 100500 -215.26691 -215.26691 -0.013892183 0.094367659 -0.027609258 -0.10843495 -215.26691 0 100600 -215.26691 -215.26691 -0.0019280749 -0.0024249025 -0.0030640895 -0.00029523271 -215.26691 0 100700 -215.26691 -215.26691 -5.5774444e-07 -1.6451364e-06 -5.247198e-07 4.9662291e-07 -215.26691 0 100800 -215.26691 -215.26691 -1.2332774e-08 -8.6272781e-09 -1.275261e-08 -1.5618433e-08 -215.26691 0 100900 -215.26691 -215.26691 -5.0674556e-11 -2.8529624e-10 -4.5771533e-10 5.9098791e-10 -215.26691 0 100940 -215.26691 -215.26691 -1.2242575e-09 -1.5377328e-09 -1.3292565e-09 -8.0578326e-10 -215.26691 0 Loop time of 30.6109 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.266904719 -215.266913729 -215.266913729 Force two-norm initial, final = 0.0640092 7.83092e-12 Force max component initial, final = 0.046187 4.78422e-12 Final line search alpha, max atom move = 1 4.78422e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.594 | 28.594 | 28.594 | 0.0 | 93.41 Neigh | 0.089099 | 0.089099 | 0.089099 | 0.0 | 0.29 Comm | 0.59592 | 0.59592 | 0.59592 | 0.0 | 1.95 Output | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.00 Modify | 0.0017264 | 0.0017264 | 0.0017264 | 0.0 | 0.01 Other | | 1.33 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74178 ave 74178 max 74178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74178 Ave neighs/atom = 639.466 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 : 100940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100940 -215.2707 -215.2707 -1.6275152 15.045757 -11.390026 -8.5382768 -215.2707 0 101000 -215.27071 -215.27071 -0.15025197 -0.77716878 -0.15688612 0.48329899 -215.27071 0 101100 -215.27071 -215.27071 0.028894813 0.11466464 -0.059592607 0.031612408 -215.27071 0 101200 -215.27071 -215.27071 -0.064783495 -0.025377236 -0.035320722 -0.13365253 -215.27071 0 101300 -215.27071 -215.27071 0.0003071932 -0.0018542757 -0.0006634822 0.0034393375 -215.27071 0 101400 -215.27071 -215.27071 0.00062625563 0.00043692706 0.00097816192 0.00046367793 -215.27071 0 101430 -215.27071 -215.27071 -4.1208904e-05 -0.0014221132 0.00078382674 0.00051465976 -215.27071 0 Loop time of 19.8728 on 1 procs for 490 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.270697439 -215.27070634 -215.27070634 Force two-norm initial, final = 0.0647082 5.3838e-06 Force max component initial, final = 0.0468135 4.42445e-06 Final line search alpha, max atom move = 1 4.42445e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.546 | 18.546 | 18.546 | 0.0 | 93.32 Neigh | 0.11792 | 0.11792 | 0.11792 | 0.0 | 0.59 Comm | 0.22107 | 0.22107 | 0.22107 | 0.0 | 1.11 Output | 0.020729 | 0.020729 | 0.020729 | 0.0 | 0.10 Modify | 0.021512 | 0.021512 | 0.021512 | 0.0 | 0.11 Other | | 0.9458 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74178 ave 74178 max 74178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74178 Ave neighs/atom = 639.466 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 : 101430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101430 -215.27441 -215.27441 -2.0197912 14.943964 -11.649953 -9.3533847 -215.27441 0 101500 -215.27442 -215.27442 -0.015516655 0.13139384 0.03568931 -0.21363311 -215.27442 0 101600 -215.27442 -215.27442 -0.092041124 -0.15589731 -0.39233941 0.27211334 -215.27442 0 101700 -215.27442 -215.27442 0.10829852 0.070884171 0.074015955 0.17999543 -215.27442 0 101800 -215.27442 -215.27442 -0.010780405 -0.04460649 0.1491019 -0.13683663 -215.27442 0 101900 -215.27442 -215.27442 3.9584247e-05 0.00039195368 0.00023372765 -0.00050692859 -215.27442 0 102000 -215.27442 -215.27442 2.3206918e-05 -5.5338422e-06 1.1534287e-05 6.362031e-05 -215.27442 0 102100 -215.27442 -215.27442 4.9057474e-06 1.7813833e-06 4.779152e-06 8.1567069e-06 -215.27442 0 102200 -215.27442 -215.27442 -1.458347e-08 -1.4970852e-08 3.1392066e-08 -6.0171624e-08 -215.27442 0 102300 -215.27442 -215.27442 2.1113116e-09 2.0841957e-10 1.8185776e-09 4.3069378e-09 -215.27442 0 102361 -215.27442 -215.27442 -4.6780021e-10 -1.3009568e-09 -2.1598044e-11 -8.0845741e-11 -215.27442 0 Loop time of 37.7124 on 1 procs for 931 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.274414069 -215.274423222 -215.274423222 Force two-norm initial, final = 0.0659968 7.42107e-12 Force max component initial, final = 0.0464964 4.04746e-12 Final line search alpha, max atom move = 1 4.04746e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.486 | 35.486 | 35.486 | 0.0 | 94.10 Neigh | 0.11748 | 0.11748 | 0.11748 | 0.0 | 0.31 Comm | 0.65355 | 0.65355 | 0.65355 | 0.0 | 1.73 Output | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.00 Modify | 0.0022228 | 0.0022228 | 0.0022228 | 0.0 | 0.01 Other | | 1.453 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74158 ave 74158 max 74158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74158 Ave neighs/atom = 639.293 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102361 -215.27804 -215.27804 -1.5548663 15.368667 -11.879405 -8.1538607 -215.27804 0 102400 -215.27805 -215.27805 -0.022272907 -0.10741991 -0.30668634 0.34728753 -215.27805 0 102500 -215.27805 -215.27805 0.2182713 0.33459639 0.10460773 0.2156098 -215.27805 0 102600 -215.27805 -215.27805 0.010186903 0.018001255 -0.016978048 0.029537502 -215.27805 0 102700 -215.27805 -215.27805 0.019157481 0.018889543 0.034511325 0.0040715762 -215.27805 0 102800 -215.27805 -215.27805 -1.1869019e-05 -3.0632861e-05 -8.1990177e-06 3.2248231e-06 -215.27805 0 102900 -215.27805 -215.27805 3.5362549e-07 4.518192e-07 5.0743856e-07 1.0161872e-07 -215.27805 0 102965 -215.27805 -215.27805 -1.0393175e-09 -1.2148842e-09 1.421592e-09 -3.3246604e-09 -215.27805 0 Loop time of 24.4338 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.27803864 -215.278047228 -215.278047228 Force two-norm initial, final = 0.0657816 1.56004e-11 Force max component initial, final = 0.0478172 1.03443e-11 Final line search alpha, max atom move = 1 1.03443e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.005 | 23.005 | 23.005 | 0.0 | 94.15 Neigh | 0.069024 | 0.069024 | 0.069024 | 0.0 | 0.28 Comm | 0.37594 | 0.37594 | 0.37594 | 0.0 | 1.54 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.0013587 | 0.0013587 | 0.0013587 | 0.0 | 0.01 Other | | 0.9823 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102965 -215.28155 -215.28155 -1.5053825 15.491981 -12.108272 -7.8998563 -215.28155 0 103000 -215.28156 -215.28156 -0.61802779 -1.1198238 0.029794259 -0.76405387 -215.28156 0 103100 -215.28156 -215.28156 -0.052231274 0.029809975 -0.11611011 -0.070393685 -215.28156 0 103200 -215.28156 -215.28156 -0.033133566 -0.09319347 0.013601971 -0.019809199 -215.28156 0 103300 -215.28156 -215.28156 -0.007896462 -0.0073732014 -0.018278769 0.0019625847 -215.28156 0 103400 -215.28156 -215.28156 2.6289357e-05 -0.00027877811 -0.00027823012 0.0006358763 -215.28156 0 103411 -215.28156 -215.28156 1.5991715e-08 -2.0978703e-07 -1.3519152e-07 3.9295369e-07 -215.28156 0 Loop time of 18.021 on 1 procs for 446 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 = -215.281551207 -215.281559452 -215.281559452 Force two-norm initial, final = 0.0661499 2.45617e-08 Force max component initial, final = 0.0482004 4.23677e-09 Final line search alpha, max atom move = 0.5 2.11838e-09 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.068 | 17.068 | 17.068 | 0.0 | 94.71 Neigh | 0.072996 | 0.072996 | 0.072996 | 0.0 | 0.41 Comm | 0.28553 | 0.28553 | 0.28553 | 0.0 | 1.58 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.01 Other | | 0.5937 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74134 ave 74134 max 74134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74134 Ave neighs/atom = 639.086 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 : 103411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103411 -215.28493 -215.28493 -1.3544787 15.732484 -12.230043 -7.5658775 -215.28493 0 103500 -215.28494 -215.28494 0.00096106467 0.0010014476 -0.00091004839 0.0027917948 -215.28494 0 103600 -215.28494 -215.28494 0.00049771513 -0.0030912952 0.0081204318 -0.0035359911 -215.28494 0 103700 -215.28494 -215.28494 9.5764669e-05 0.00016499624 0.00013597137 -1.3673605e-05 -215.28494 0 103800 -215.28494 -215.28494 1.9298102e-05 1.3407759e-05 2.2437801e-05 2.2048748e-05 -215.28494 0 103900 -215.28494 -215.28494 9.553948e-08 4.1305743e-08 9.2185741e-08 1.5312695e-07 -215.28494 0 103991 -215.28494 -215.28494 6.7655755e-09 6.7849103e-08 5.3719085e-09 -5.2924285e-08 -215.28494 0 Loop time of 23.3793 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.284934902 -215.284942806 -215.284942806 Force two-norm initial, final = 0.0665205 3.09691e-10 Force max component initial, final = 0.0489482 2.11082e-10 Final line search alpha, max atom move = 1 2.11082e-10 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.879 | 21.879 | 21.879 | 0.0 | 93.58 Neigh | 0.048724 | 0.048724 | 0.048724 | 0.0 | 0.21 Comm | 0.40578 | 0.40578 | 0.40578 | 0.0 | 1.74 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0013707 | 0.0013707 | 0.0013707 | 0.0 | 0.01 Other | | 1.045 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 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 : 103991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103991 -215.28817 -215.28817 -1.3377786 15.712628 -12.533004 -7.1929601 -215.28817 0 104000 -215.28818 -215.28818 0.51640972 -0.86419135 3.9484625 -1.535042 -215.28818 0 104100 -215.28818 -215.28818 -0.31205331 -0.48337751 -0.32945727 -0.12332516 -215.28818 0 104200 -215.28818 -215.28818 0.026677216 0.011668142 0.022495757 0.045867749 -215.28818 0 104300 -215.28818 -215.28818 0.016067726 0.029149875 0.058271501 -0.039218198 -215.28818 0 104400 -215.28818 -215.28818 -0.0026465173 -0.012610463 -0.0073560024 0.012026914 -215.28818 0 104493 -215.28818 -215.28818 3.8511473e-06 0.0002686139 -0.00035969169 0.00010263123 -215.28818 0 Loop time of 20.2666 on 1 procs for 502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.288172108 -215.28817966 -215.28817966 Force two-norm initial, final = 0.0666031 1.43902e-06 Force max component initial, final = 0.0488861 1.11915e-06 Final line search alpha, max atom move = 1 1.11915e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.941 | 18.941 | 18.941 | 0.0 | 93.46 Neigh | 0.073037 | 0.073037 | 0.073037 | 0.0 | 0.36 Comm | 0.25419 | 0.25419 | 0.25419 | 0.0 | 1.25 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0011828 | 0.0011828 | 0.0011828 | 0.0 | 0.01 Other | | 0.9967 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104493 -215.29125 -215.29125 -1.266272 15.751168 -12.727652 -6.8223314 -215.29125 0 104500 -215.29125 -215.29125 0.25365683 0.29519985 0.218744 0.24702664 -215.29125 0 104600 -215.29125 -215.29125 0.0058092183 0.0089487271 0.0049606589 0.003518269 -215.29125 0 104700 -215.29125 -215.29125 -0.0013330342 -0.0018496197 -0.0040625995 0.0019131165 -215.29125 0 104800 -215.29125 -215.29125 0.00011498904 0.00019755737 0.00095853153 -0.00081112177 -215.29125 0 104900 -215.29125 -215.29125 1.2595397e-05 1.6340505e-05 1.4723111e-05 6.7225741e-06 -215.29125 0 104911 -215.29125 -215.29125 -2.5711924e-08 -2.7832073e-09 -4.118932e-08 -3.3163246e-08 -215.29125 0 Loop time of 16.8911 on 1 procs for 418 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 = -215.291245066 -215.291252199 -215.291252199 Force two-norm initial, final = 0.0666526 2.2402e-09 Force max component initial, final = 0.0490056 4.93179e-10 Final line search alpha, max atom move = 0.5 2.4659e-10 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.751 | 15.751 | 15.751 | 0.0 | 93.25 Neigh | 0.065005 | 0.065005 | 0.065005 | 0.0 | 0.38 Comm | 0.29876 | 0.29876 | 0.29876 | 0.0 | 1.77 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.01 Other | | 0.7747 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74134 ave 74134 max 74134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74134 Ave neighs/atom = 639.086 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 : 104911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104911 -215.29414 -215.29414 -1.2354306 15.620096 -12.863418 -6.4629698 -215.29414 0 105000 -215.29414 -215.29414 -0.14506185 0.064730408 -0.16929787 -0.3306181 -215.29414 0 105100 -215.29414 -215.29414 -0.050052645 -0.026036644 -0.12826825 0.0041469623 -215.29414 0 105200 -215.29414 -215.29414 -0.0020207408 -0.00029314385 -0.00085928909 -0.0049097895 -215.29414 0 105300 -215.29414 -215.29414 0.0025447992 0.002628159 0.0024104785 0.0025957602 -215.29414 0 105339 -215.29414 -215.29414 1.2008993e-07 2.5410259e-06 4.9327256e-06 -7.1134816e-06 -215.29414 0 Loop time of 17.3137 on 1 procs for 428 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.294136581 -215.294143259 -215.294143259 Force two-norm initial, final = 0.0662396 3.48864e-07 Force max component initial, final = 0.0485974 6.59097e-08 Final line search alpha, max atom move = 0.5 3.29549e-08 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.338 | 16.338 | 16.338 | 0.0 | 94.37 Neigh | 0.044748 | 0.044748 | 0.044748 | 0.0 | 0.26 Comm | 0.26685 | 0.26685 | 0.26685 | 0.0 | 1.54 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.01 Other | | 0.6625 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74174 ave 74174 max 74174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74174 Ave neighs/atom = 639.431 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105339 -215.29683 -215.29683 -1.1029332 15.794436 -13.080149 -6.0230866 -215.29683 0 105400 -215.29684 -215.29684 -0.030517537 -0.034464852 -0.045252819 -0.01183494 -215.29684 0 105500 -215.29684 -215.29684 0.00078410731 -0.0041297907 -0.0017270746 0.0082091872 -215.29684 0 105600 -215.29684 -215.29684 -0.0014609817 -0.00037427637 0.00019582653 -0.0042044954 -215.29684 0 105700 -215.29684 -215.29684 0.00023754622 0.00023815137 0.00023011379 0.0002443735 -215.29684 0 105755 -215.29684 -215.29684 2.6804302e-08 -6.126855e-07 6.6398246e-07 2.9115952e-08 -215.29684 0 Loop time of 16.7354 on 1 procs for 416 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.296829008 -215.296835279 -215.296835279 Force two-norm initial, final = 0.0666279 4.13777e-08 Force max component initial, final = 0.0491395 7.45055e-09 Final line search alpha, max atom move = 0.5 3.72527e-09 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.765 | 15.765 | 15.765 | 0.0 | 94.20 Neigh | 0.024543 | 0.024543 | 0.024543 | 0.0 | 0.15 Comm | 0.24466 | 0.24466 | 0.24466 | 0.0 | 1.46 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.021413 | 0.021413 | 0.021413 | 0.0 | 0.13 Other | | 0.6799 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74390 ave 74390 max 74390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74390 Ave neighs/atom = 641.293 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 : 105755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105755 -215.2993 -215.2993 -1.1504786 15.6203 -13.425805 -5.6459311 -215.2993 0 105800 -215.29931 -215.29931 -0.28206198 -0.24652901 -0.35295689 -0.24670003 -215.29931 0 105900 -215.29931 -215.29931 -0.012273267 -0.034359512 0.012084505 -0.014544794 -215.29931 0 106000 -215.29931 -215.29931 -0.001812313 -0.0013588549 -0.00085783243 -0.0032202517 -215.29931 0 106100 -215.29931 -215.29931 -0.00027494758 0.00041941001 -0.0015267669 0.0002825142 -215.29931 0 106200 -215.29931 -215.29931 2.024271e-08 4.2751254e-08 3.9840842e-08 -2.1863967e-08 -215.29931 0 106300 -215.29931 -215.29931 5.8133076e-09 1.1927933e-09 8.6130819e-09 7.6340475e-09 -215.29931 0 106364 -215.29931 -215.29931 -4.249221e-10 7.6403134e-10 -1.0033064e-09 -1.0354912e-09 -215.29931 0 Loop time of 24.5502 on 1 procs for 609 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.299303541 -215.299309404 -215.299309404 Force two-norm initial, final = 0.0665574 6.45738e-12 Force max component initial, final = 0.0485974 3.22162e-12 Final line search alpha, max atom move = 1 3.22162e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.077 | 23.077 | 23.077 | 0.0 | 94.00 Neigh | 0.024274 | 0.024274 | 0.024274 | 0.0 | 0.10 Comm | 0.28126 | 0.28126 | 0.28126 | 0.0 | 1.15 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.0014167 | 0.0014167 | 0.0014167 | 0.0 | 0.01 Other | | 1.166 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74358 ave 74358 max 74358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74358 Ave neighs/atom = 641.017 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 : 106364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106364 -215.30154 -215.30154 -1.3340094 14.839353 -13.528281 -5.3130997 -215.30154 0 106400 -215.30155 -215.30155 0.032096315 0.17477814 0.1401128 -0.218602 -215.30155 0 106500 -215.30155 -215.30155 0.0071102873 0.010781796 0.067600595 -0.057051529 -215.30155 0 106600 -215.30155 -215.30155 0.0064851832 0.044795638 0.03245428 -0.057794368 -215.30155 0 106700 -215.30155 -215.30155 0.0039557932 0.0021524723 -0.0072724931 0.016987401 -215.30155 0 106800 -215.30155 -215.30155 0.011638591 0.010888309 0.0087783918 0.01524907 -215.30155 0 106900 -215.30155 -215.30155 2.5225608e-06 -1.6068012e-05 -4.3631554e-06 2.7998849e-05 -215.30155 0 107000 -215.30155 -215.30155 2.2173366e-08 -2.2437436e-08 1.3628867e-08 7.5328666e-08 -215.30155 0 107100 -215.30155 -215.30155 1.8024929e-08 6.1135597e-08 -1.3064834e-08 6.0040238e-09 -215.30155 0 107200 -215.30155 -215.30155 8.0616605e-10 -3.9785102e-09 2.5307671e-08 -1.8910663e-08 -215.30155 0 107217 -215.30155 -215.30155 9.0168565e-10 1.9942838e-09 4.7588041e-10 2.3489269e-10 -215.30155 0 Loop time of 34.4103 on 1 procs for 853 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.301543742 -215.301549028 -215.301549028 Force two-norm initial, final = 0.064719 1.05761e-11 Force max component initial, final = 0.0461674 6.20404e-12 Final line search alpha, max atom move = 1 6.20404e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.661 | 32.661 | 32.661 | 0.0 | 94.92 Neigh | 0.024356 | 0.024356 | 0.024356 | 0.0 | 0.07 Comm | 0.60549 | 0.60549 | 0.60549 | 0.0 | 1.76 Output | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.00 Modify | 0.00194 | 0.00194 | 0.00194 | 0.0 | 0.01 Other | | 1.117 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74374 ave 74374 max 74374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74374 Ave neighs/atom = 641.155 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 : 107217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107217 -215.30353 -215.30353 -0.8496309 15.422996 -13.513807 -4.4580812 -215.30353 0 107300 -215.30354 -215.30354 0.14926812 0.45156767 0.11236512 -0.11612843 -215.30354 0 107400 -215.30354 -215.30354 0.046444054 0.065651187 -0.0096866813 0.083367657 -215.30354 0 107500 -215.30354 -215.30354 0.007727992 -0.01546976 0.025623145 0.01303059 -215.30354 0 107600 -215.30354 -215.30354 -0.00054728653 0.0035980536 -0.0088379717 0.0035980585 -215.30354 0 107700 -215.30354 -215.30354 5.3621819e-05 0.00019427934 2.3580136e-05 -5.6994017e-05 -215.30354 0 107800 -215.30354 -215.30354 -2.3301664e-05 -3.4022717e-05 4.2044291e-05 -7.7926566e-05 -215.30354 0 107900 -215.30354 -215.30354 4.5142706e-06 -3.0402338e-05 3.4775827e-05 9.1693234e-06 -215.30354 0 108000 -215.30354 -215.30354 3.6610703e-09 1.5531181e-09 6.4624366e-09 2.9676562e-09 -215.30354 0 108002 -215.30354 -215.30354 2.7073132e-09 2.9528522e-09 2.7706547e-09 2.3984327e-09 -215.30354 0 Loop time of 31.5603 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.303532358 -215.303537203 -215.303537203 Force two-norm initial, final = 0.0653617 2.11738e-11 Force max component initial, final = 0.0479828 9.186e-12 Final line search alpha, max atom move = 1 9.186e-12 Iterations, force evaluations = 785 1569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.655 | 29.655 | 29.655 | 0.0 | 93.96 Neigh | 0.024347 | 0.024347 | 0.024347 | 0.0 | 0.08 Comm | 0.54144 | 0.54144 | 0.54144 | 0.0 | 1.72 Output | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.00 Modify | 0.022207 | 0.022207 | 0.022207 | 0.0 | 0.07 Other | | 1.317 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74366 ave 74366 max 74366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74366 Ave neighs/atom = 641.086 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 : 108002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108002 -215.30525 -215.30525 -0.73295008 15.281141 -13.630144 -3.8498478 -215.30525 0 108100 -215.30525 -215.30525 0.0095183945 0.058408566 -0.078863442 0.04901006 -215.30525 0 108200 -215.30525 -215.30525 0.0065467181 0.02232569 -0.028062564 0.025377028 -215.30525 0 108300 -215.30525 -215.30525 0.0014768527 0.0017846407 0.0009194007 0.0017265166 -215.30525 0 108400 -215.30525 -215.30525 6.3627985e-08 2.0914827e-07 1.8324993e-08 -3.6589308e-08 -215.30525 0 108500 -215.30525 -215.30525 3.9559397e-06 8.0116652e-07 6.592661e-06 4.4739915e-06 -215.30525 0 108552 -215.30525 -215.30525 6.9568698e-07 6.8366987e-07 5.799277e-07 8.2346336e-07 -215.30525 0 Loop time of 22.174 on 1 procs for 550 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.305249963 -215.305254362 -215.305254362 Force two-norm initial, final = 0.0648792 3.80463e-09 Force max component initial, final = 0.0475412 2.5619e-09 Final line search alpha, max atom move = 1 2.5619e-09 Iterations, force evaluations = 550 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.021 | 21.021 | 21.021 | 0.0 | 94.80 Neigh | 0.02033 | 0.02033 | 0.02033 | 0.0 | 0.09 Comm | 0.37791 | 0.37791 | 0.37791 | 0.0 | 1.70 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0012524 | 0.0012524 | 0.0012524 | 0.0 | 0.01 Other | | 0.7536 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74366 ave 74366 max 74366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74366 Ave neighs/atom = 641.086 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 : 108552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108552 -215.30668 -215.30668 -0.60909935 15.108471 -13.732431 -3.2033387 -215.30668 0 108600 -215.30668 -215.30668 -0.24011799 -0.52349338 -0.056336298 -0.14052429 -215.30668 0 108700 -215.30668 -215.30668 -0.00070329308 0.0020964991 -0.0079969349 0.0037905565 -215.30668 0 108800 -215.30668 -215.30668 0.0030806877 -0.0127985 0.005829546 0.016211017 -215.30668 0 108900 -215.30668 -215.30668 0.0015330537 0.0013944297 0.0012878471 0.0019168844 -215.30668 0 108992 -215.30668 -215.30668 4.8367664e-08 -3.6277634e-06 3.4355868e-06 3.3727963e-07 -215.30668 0 Loop time of 17.7577 on 1 procs for 440 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.306679428 -215.306683416 -215.306683416 Force two-norm initial, final = 0.064338 1.57022e-08 Force max component initial, final = 0.0470038 1.12855e-08 Final line search alpha, max atom move = 1 1.12855e-08 Iterations, force evaluations = 440 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.773 | 16.773 | 16.773 | 0.0 | 94.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29614 | 0.29614 | 0.29614 | 0.0 | 1.67 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.01 Other | | 0.6872 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74358 ave 74358 max 74358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74358 Ave neighs/atom = 641.017 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 : 108992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108992 -215.30781 -215.30781 -0.10203403 15.498544 -13.602098 -2.2025474 -215.30781 0 109000 -215.30781 -215.30781 0.30832637 0.35760207 -0.9337417 1.5011187 -215.30781 0 109100 -215.30781 -215.30781 -0.0011600823 0.0084385221 -0.005567004 -0.0063517651 -215.30781 0 109200 -215.30781 -215.30781 -0.0068165461 0.0056529577 -0.023397734 -0.0027048622 -215.30781 0 109300 -215.30781 -215.30781 -0.0020450043 -0.0054430657 0.0026662016 -0.0033581487 -215.30781 0 109339 -215.30781 -215.30781 0.0011971312 0.0022297656 0.00025962145 0.0011020065 -215.30781 0 Loop time of 13.9494 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 = -215.307805295 -215.307808965 -215.307808965 Force two-norm initial, final = 0.0645463 8.04034e-06 Force max component initial, final = 0.0482172 6.9365e-06 Final line search alpha, max atom move = 1 6.9365e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.133 | 13.133 | 13.133 | 0.0 | 94.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2657 | 0.2657 | 0.2657 | 0.0 | 1.90 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.01 Other | | 0.5498 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74550 ave 74550 max 74550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74550 Ave neighs/atom = 642.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109339 -215.30861 -215.30861 -0.34397059 14.666096 -13.896087 -1.8019214 -215.30861 0 109400 -215.30862 -215.30862 -0.00042126374 0.0087357528 0.0038474629 -0.013847007 -215.30862 0 109500 -215.30862 -215.30862 -0.0026009292 0.00035836693 -0.041185175 0.03302402 -215.30862 0 109539 -215.30862 -215.30862 -0.0005016075 -0.0078669408 0.014441388 -0.0080792696 -215.30862 0 Loop time of 8.07433 on 1 procs for 200 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.308612255 -215.308615579 -215.308615579 Force two-norm initial, final = 0.0631236 5.77512e-05 Force max component initial, final = 0.0456274 4.4931e-05 Final line search alpha, max atom move = 1 4.4931e-05 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.632 | 7.632 | 7.632 | 0.0 | 94.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20529 | 0.20529 | 0.20529 | 0.0 | 2.54 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.01 Other | | 0.2364 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74786 ave 74786 max 74786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74786 Ave neighs/atom = 644.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109539 -215.30908 -215.30908 -0.20134023 14.391375 -13.940723 -1.0546729 -215.30908 0 109600 -215.30909 -215.30909 -0.022324013 -0.022705417 -0.022389223 -0.021877399 -215.30909 0 109700 -215.30909 -215.30909 0.00022199586 0.0043848833 -0.011564047 0.0078451517 -215.30909 0 109800 -215.30909 -215.30909 0.0003387846 0.0003765001 0.00046282431 0.00017702937 -215.30909 0 109900 -215.30909 -215.30909 -1.9529419e-07 3.6295727e-05 3.8152935e-05 -7.5034544e-05 -215.30909 0 109923 -215.30909 -215.30909 7.4696983e-07 2.6292749e-06 -6.8945615e-07 3.0109078e-07 -215.30909 0 Loop time of 15.4767 on 1 procs for 384 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.30908228 -215.309085376 -215.309085376 Force two-norm initial, final = 0.0624319 2.13259e-07 Force max component initial, final = 0.0447726 4.08443e-08 Final line search alpha, max atom move = 1 4.08443e-08 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.592 | 14.592 | 14.592 | 0.0 | 94.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25716 | 0.25716 | 0.25716 | 0.0 | 1.66 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.01 Other | | 0.6268 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74786 ave 74786 max 74786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74786 Ave neighs/atom = 644.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109923 -215.3092 -215.3092 -0.050152342 14.104561 -13.999353 -0.25566561 -215.3092 0 110000 -215.3092 -215.3092 0.0037826851 -0.0054537459 0.00074310776 0.016058693 -215.3092 0 110100 -215.3092 -215.3092 -0.0037254946 0.023001635 -0.012209397 -0.021968722 -215.3092 0 110200 -215.3092 -215.3092 -0.0014610146 -0.0021223521 -0.001601894 -0.00065879775 -215.3092 0 110300 -215.3092 -215.3092 -3.9038326e-05 0.0010068289 0.00046146215 -0.001585406 -215.3092 0 110355 -215.3092 -215.3092 2.1831266e-06 1.2299451e-06 -4.005613e-05 4.5375565e-05 -215.3092 0 Loop time of 17.4404 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.309200282 -215.309203251 -215.309203251 Force two-norm initial, final = 0.061838 2.34741e-07 Force max component initial, final = 0.0438803 1.41167e-07 Final line search alpha, max atom move = 1 1.41167e-07 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.397 | 16.397 | 16.397 | 0.0 | 94.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2714 | 0.2714 | 0.2714 | 0.0 | 1.56 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.01 Other | | 0.7711 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 1:14:58 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.55994 5.55994 5.55994 Created orthogonal box = (0 0 0) to (6.80951 3.93147 186.182) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.07934 7.86294 9.6301 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 = 18.8661 ghost atom cutoff = 18.8661 binsize = 9.43305, bins = 1 1 20 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) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -214.64428 -214.64428 279.93061 -372.85014 -372.85014 1585.4921 -214.64428 0 100 -214.88513 -214.88513 14.195147 12.284388 22.287025 8.0140293 -214.88513 0 200 -214.88905 -214.88905 -11.394993 -1.4807348 -24.70137 -8.0028733 -214.88905 0 300 -214.93499 -214.93499 -317.0426 -282.43787 -489.52682 -179.16311 -214.93499 0 400 -215.20918 -215.20918 -17.639179 111.82866 -80.101712 -84.644485 -215.20918 0 500 -215.26992 -215.26992 155.1823 261.39986 -108.30115 312.44819 -215.26992 0 600 -215.2933 -215.2933 2.3353644 33.817798 -3.5434664 -23.268239 -215.2933 0 700 -215.29963 -215.29963 -10.59937 -27.217149 13.189994 -17.770955 -215.29963 0 800 -215.30195 -215.30195 -17.34662 -54.094899 -27.027775 29.082815 -215.30195 0 900 -215.30711 -215.30711 -68.31777 -68.530855 -89.254524 -47.16793 -215.30711 0 1000 -215.31108 -215.31108 11.755577 22.326297 43.55698 -30.616546 -215.31108 0 1100 -215.31305 -215.31305 -12.251974 12.804377 -21.351483 -28.208815 -215.31305 0 1200 -215.31509 -215.31509 22.748009 -24.254736 52.959634 39.539129 -215.31509 0 1300 -215.31633 -215.31633 -5.5240356 4.5972297 -17.298214 -3.8711227 -215.31633 0 1400 -215.31664 -215.31664 0.23595436 -4.332762 -0.8159084 5.8565334 -215.31664 0 1500 -215.31688 -215.31688 -1.4608664 -1.3486538 -0.39285149 -2.6410938 -215.31688 0 1600 -215.3169 -215.3169 0.15645206 1.2891587 3.9241432 -4.7439458 -215.3169 0 1700 -215.31695 -215.31695 -0.33369244 0.12679558 -1.2374983 0.10962539 -215.31695 0 1800 -215.31696 -215.31696 1.1129243 0.13893289 2.5976782 0.60216187 -215.31696 0 1900 -215.31697 -215.31697 -0.6757514 -0.66011457 -1.7144851 0.34734549 -215.31697 0 2000 -215.31698 -215.31698 -0.036320428 -0.32689272 -0.30919271 0.52712414 -215.31698 0 2100 -215.31698 -215.31698 0.40082697 0.86118525 0.31503097 0.026264688 -215.31698 0 2200 -215.31699 -215.31699 0.22500314 -0.18966936 -0.36583017 1.230509 -215.31699 0 2300 -215.31699 -215.31699 -0.037106996 0.048431971 -0.11872228 -0.041030681 -215.31699 0 2400 -215.31699 -215.31699 -0.13330881 -0.31810177 -0.43005223 0.34822758 -215.31699 0 2500 -215.31699 -215.31699 0.060976622 -0.0028958608 0.008030622 0.17779511 -215.31699 0 2600 -215.31699 -215.31699 -0.1213301 -0.20481513 0.058788233 -0.21796339 -215.31699 0 2700 -215.31699 -215.31699 -0.036514649 0.045362227 -0.03828694 -0.11661923 -215.31699 0 2800 -215.31699 -215.31699 -0.015139384 0.04252082 -0.024501244 -0.063437728 -215.31699 0 2900 -215.31699 -215.31699 0.001636662 0.031078321 -0.054668509 0.028500174 -215.31699 0 3000 -215.31699 -215.31699 -0.0022311249 0.015184254 -0.0068501777 -0.015027451 -215.31699 0 3100 -215.31699 -215.31699 0.00040371082 1.3711019e-05 0.00084730976 0.00035011167 -215.31699 0 3200 -215.31699 -215.31699 4.0196214e-05 5.6184972e-05 2.5650416e-05 3.8753254e-05 -215.31699 0 3298 -215.31699 -215.31699 -0.00015937701 -0.0002938675 -5.0545516e-05 -0.00013371801 -215.31699 0 Loop time of 150.615 on 1 procs for 3298 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.644278037 -215.316990371 -215.316990371 Force two-norm initial, final = 5.42087 1.22293e-06 Force max component initial, final = 4.93244 9.17171e-07 Final line search alpha, max atom move = 1 9.17171e-07 Iterations, force evaluations = 3298 6594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.59 | 125.59 | 125.59 | 0.0 | 83.39 Neigh | 16.144 | 16.144 | 16.144 | 0.0 | 10.72 Comm | 3.2102 | 3.2102 | 3.2102 | 0.0 | 2.13 Output | 0.0018215 | 0.0018215 | 0.0018215 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.666 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73282 ave 73282 max 73282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73282 Ave neighs/atom = 631.741 Neighbor list builds = 1428 Dangerous builds = 952 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3298 -214.63376 -214.63376 283.00548 408.99996 -1144.1808 1584.1973 -214.63376 0 3300 -214.66074 -214.66074 266.1328 232.928 451.9175 113.55291 -214.66074 0 3400 -215.18815 -215.18815 -11.331373 40.531977 -119.06502 44.538922 -215.18815 0 3500 -215.23221 -215.23221 -17.241895 68.72687 -33.764623 -86.687931 -215.23221 0 3600 -215.29103 -215.29103 -8.1825149 -0.053657718 -80.340784 55.846897 -215.29103 0 3700 -215.30652 -215.30652 -4.9278179 -5.8166927 -19.250848 10.284087 -215.30652 0 3800 -215.30819 -215.30819 4.7827091 11.170726 -3.6521764 6.8295777 -215.30819 0 3900 -215.30866 -215.30866 -7.0681122 2.298177 -4.9066588 -18.595855 -215.30866 0 4000 -215.30919 -215.30919 2.2672332 5.0483048 -1.0324576 2.7858523 -215.30919 0 4100 -215.30937 -215.30937 -1.7332977 -3.5774372 -0.69821374 -0.92424225 -215.30937 0 4200 -215.30952 -215.30952 -4.8850643 -3.9998775 -4.9768572 -5.6784583 -215.30952 0 4300 -215.30969 -215.30969 0.34950936 -4.3385655 3.6880132 1.6990804 -215.30969 0 4400 -215.30975 -215.30975 -0.54141746 -1.8315888 1.5224653 -1.3151288 -215.30975 0 4500 -215.30977 -215.30977 0.83669394 0.33890915 0.82308241 1.3480903 -215.30977 0 4600 -215.30978 -215.30978 0.32360688 0.11397766 0.37352972 0.48331326 -215.30978 0 4700 -215.30979 -215.30979 -0.81925738 0.38576438 -1.8638682 -0.97966832 -215.30979 0 4800 -215.30982 -215.30982 -0.30570581 -0.05054331 1.1827628 -2.049337 -215.30982 0 4900 -215.30982 -215.30982 1.2235886 0.47765511 2.6796814 0.51342934 -215.30982 0 5000 -215.30983 -215.30983 -0.35429358 -0.79439023 0.21597886 -0.48446937 -215.30983 0 5100 -215.30983 -215.30983 -0.38940724 -0.064374854 -0.66805053 -0.43579634 -215.30983 0 5200 -215.30983 -215.30983 -0.071491474 0.14127505 -0.049003061 -0.30674641 -215.30983 0 5300 -215.30983 -215.30983 -0.057802698 -0.29792319 0.019067856 0.10544724 -215.30983 0 5400 -215.30983 -215.30983 0.048612097 0.061815489 0.064324422 0.01969638 -215.30983 0 5500 -215.30983 -215.30983 0.00047568915 -0.0005823755 0.00059976835 0.0014096746 -215.30983 0 5600 -215.30983 -215.30983 0.0047834827 0.0074961724 0.005174781 0.0016794947 -215.30983 0 5700 -215.30983 -215.30983 0.0002275467 0.00053601751 0.00032375032 -0.00017712773 -215.30983 0 5800 -215.30983 -215.30983 -9.22479e-05 -0.000854502 0.0020226324 -0.0014448741 -215.30983 0 5900 -215.30983 -215.30983 -0.00015200958 -0.000132699 -0.0001426091 -0.00018072063 -215.30983 0 5931 -215.30983 -215.30983 1.8138117e-06 8.4881873e-07 2.7061132e-06 1.8865033e-06 -215.30983 0 Loop time of 116.258 on 1 procs for 2633 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.633760452 -215.30983187 -215.30983187 Force two-norm initial, final = 6.39062 2.08464e-07 Force max component initial, final = 4.92849 4.55711e-08 Final line search alpha, max atom move = 1 4.55711e-08 Iterations, force evaluations = 2633 5266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.77 | 100.77 | 100.77 | 0.0 | 86.68 Neigh | 8.534 | 8.534 | 8.534 | 0.0 | 7.34 Comm | 2.4208 | 2.4208 | 2.4208 | 0.0 | 2.08 Output | 0.001533 | 0.001533 | 0.001533 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.528 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 778 Dangerous builds = 495 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5931 -215.17174 -215.17174 58.510576 -573.42512 440.88236 308.07449 -215.17174 0 6000 -215.18257 -215.18257 0.58375498 10.512337 -11.859812 3.0987399 -215.18257 0 6100 -215.18283 -215.18283 -3.1741767 -5.0399076 -2.6117956 -1.8708269 -215.18283 0 6200 -215.18283 -215.18283 0.064045726 -0.56095471 -0.4234902 1.1765821 -215.18283 0 6300 -215.18283 -215.18283 0.64294698 1.1644236 0.14907394 0.61534341 -215.18283 0 6400 -215.18283 -215.18283 0.15750693 0.29106724 0.119608 0.06184554 -215.18283 0 6500 -215.18283 -215.18283 0.042042044 0.098901265 0.03414724 -0.006922373 -215.18283 0 6600 -215.18283 -215.18283 0.016046356 0.029343288 0.012548997 0.0062467827 -215.18283 0 6700 -215.18283 -215.18283 -0.02084777 -0.014495605 -0.075726368 0.027678664 -215.18283 0 6800 -215.18283 -215.18283 -0.00050763455 -0.00068004701 -0.00033705142 -0.00050580522 -215.18283 0 6900 -215.18283 -215.18283 -5.22309e-06 -1.328009e-05 8.2519755e-05 -8.4908935e-05 -215.18283 0 7000 -215.18283 -215.18283 -4.3100632e-07 -1.2701562e-06 -1.8560882e-06 1.8332254e-06 -215.18283 0 7100 -215.18283 -215.18283 -1.7531124e-09 2.573112e-09 -1.3407853e-08 5.5754034e-09 -215.18283 0 7200 -215.18283 -215.18283 9.8874213e-10 7.7472828e-10 -2.6818043e-09 4.8733024e-09 -215.18283 0 7233 -215.18283 -215.18283 -3.1999643e-10 1.8989971e-09 -1.0540728e-09 -1.8049136e-09 -215.18283 0 Loop time of 54.235 on 1 procs for 1302 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.171744737 -215.182832133 -215.182832133 Force two-norm initial, final = 2.45506 9.19456e-12 Force max component initial, final = 1.78398 5.92364e-12 Final line search alpha, max atom move = 1 5.92364e-12 Iterations, force evaluations = 1302 2604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.075 | 50.075 | 50.075 | 0.0 | 92.33 Neigh | 1.2044 | 1.2044 | 1.2044 | 0.0 | 2.22 Comm | 1.0225 | 1.0225 | 1.0225 | 0.0 | 1.89 Output | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.00 Modify | 0.023304 | 0.023304 | 0.023304 | 0.0 | 0.04 Other | | 1.909 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 Neighbor list builds = 101 Dangerous builds = 64 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7233 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7233 -215.18275 -215.18275 0.036868665 -0.23187868 0.13674212 0.20574255 -215.18275 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73874 ave 73874 max 73874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73874 Ave neighs/atom = 636.845 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 : 7233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7233 -215.18275 -215.18275 0.036868665 -0.23187868 0.13674212 0.20574255 -215.18275 0 7300 -215.18275 -215.18275 -0.00099813374 -0.00056973084 0.0013591073 -0.0037837777 -215.18275 0 7400 -215.18275 -215.18275 -0.00013505778 -0.00034796027 -0.00051342961 0.00045621653 -215.18275 0 7500 -215.18275 -215.18275 -4.7827806e-06 -1.2743676e-05 -1.0209183e-05 8.6045177e-06 -215.18275 0 7600 -215.18275 -215.18275 -1.9142774e-06 -3.0563986e-06 -2.671729e-06 -1.4704626e-08 -215.18275 0 7700 -215.18275 -215.18275 1.8557012e-09 -8.0238594e-10 3.8966396e-09 2.4728499e-09 -215.18275 0 7800 -215.18275 -215.18275 1.2302977e-09 2.3350599e-09 1.441791e-09 -8.5957726e-11 -215.18275 0 7900 -215.18275 -215.18275 5.1939265e-10 9.9823627e-10 3.1913291e-10 2.4080876e-10 -215.18275 0 7943 -215.18275 -215.18275 1.3948443e-10 -1.6431853e-10 -1.0692138e-10 6.8969321e-10 -215.18275 0 Loop time of 28.8635 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 = -215.18275447 -215.182754489 -215.182754489 Force two-norm initial, final = 0.00109741 3.10646e-12 Force max component initial, final = 0.000721636 2.14641e-12 Final line search alpha, max atom move = 1 2.14641e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.488 | 27.488 | 27.488 | 0.0 | 95.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38971 | 0.38971 | 0.38971 | 0.0 | 1.35 Output | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.00 Modify | 0.0016642 | 0.0016642 | 0.0016642 | 0.0 | 0.01 Other | | 0.984 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73874 ave 73874 max 73874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73874 Ave neighs/atom = 636.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7943 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7943 -215.18273 -215.18273 0.014279649 -0.082537802 0.038629553 0.086747195 -215.18273 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 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 : 7943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7943 -215.18273 -215.18273 0.014279649 -0.082537802 0.038629553 0.086747195 -215.18273 0 8000 -215.18273 -215.18273 -0.0026981205 -0.00304407 -0.0017572578 -0.0032930337 -215.18273 0 8100 -215.18273 -215.18273 -1.203901e-05 -1.525503e-05 -3.6805279e-06 -1.7181471e-05 -215.18273 0 8200 -215.18273 -215.18273 -8.0584644e-07 -9.1208269e-07 -1.6372319e-07 -1.3417334e-06 -215.18273 0 8300 -215.18273 -215.18273 3.9252434e-09 6.5313775e-09 4.9190503e-09 3.2530245e-10 -215.18273 0 8400 -215.18273 -215.18273 -3.9229196e-09 -5.6853319e-09 -6.841672e-09 7.5824504e-10 -215.18273 0 8500 -215.18273 -215.18273 -1.1317452e-09 -8.676619e-10 -1.235156e-09 -1.2924175e-09 -215.18273 0 8509 -215.18273 -215.18273 4.064987e-10 1.9831958e-10 -1.4944926e-10 1.1706258e-09 -215.18273 0 Loop time of 22.9769 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182728932 -215.182728948 -215.182728948 Force two-norm initial, final = 0.000482121 4.70821e-12 Force max component initial, final = 0.000269968 3.64314e-12 Final line search alpha, max atom move = 1 3.64314e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.58 | 21.58 | 21.58 | 0.0 | 93.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35832 | 0.35832 | 0.35832 | 0.0 | 1.56 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.001307 | 0.001307 | 0.001307 | 0.0 | 0.01 Other | | 1.037 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8509 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8509 -215.18276 -215.18276 -0.0083172132 0.066816906 -0.059483585 -0.03228496 -215.18276 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 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 : 8509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8509 -215.18276 -215.18276 -0.0083172132 0.066816906 -0.059483585 -0.03228496 -215.18276 0 8600 -215.18276 -215.18276 -0.0054241091 -0.0065509149 -0.00099310199 -0.0087283105 -215.18276 0 8672 -215.18276 -215.18276 -0.0021741308 -0.0020067773 -0.0022107227 -0.0023048925 -215.18276 0 Loop time of 6.61837 on 1 procs for 163 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.18275551 -215.182755525 -215.182755525 Force two-norm initial, final = 0.000407714 1.32642e-05 Force max component initial, final = 0.000207943 7.17312e-06 Final line search alpha, max atom move = 1 7.17312e-06 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2446 | 6.2446 | 6.2446 | 0.0 | 94.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11939 | 0.11939 | 0.11939 | 0.0 | 1.80 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.01 Other | | 0.254 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8672 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8672 -215.18274 -215.18274 0.004813241 -0.054112846 0.039815469 0.0287371 -215.18274 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 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 : 8672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8672 -215.18274 -215.18274 0.004813241 -0.054112846 0.039815469 0.0287371 -215.18274 0 8700 -215.18274 -215.18274 0.00017490244 0.00022045776 -0.00044874091 0.00075299049 -215.18274 0 8800 -215.18274 -215.18274 -2.7332365e-07 1.0704376e-05 3.0025539e-06 -1.4526901e-05 -215.18274 0 8900 -215.18274 -215.18274 -7.0741895e-06 -6.7790647e-06 -8.5492915e-06 -5.8942124e-06 -215.18274 0 9000 -215.18274 -215.18274 -8.8388392e-08 -1.2862601e-07 -6.0652811e-08 -7.5886355e-08 -215.18274 0 9100 -215.18274 -215.18274 -2.4754554e-09 -2.5249052e-09 -2.0758284e-09 -2.8256326e-09 -215.18274 0 9200 -215.18274 -215.18274 7.0493503e-10 -9.1160582e-10 1.0042357e-09 2.0221752e-09 -215.18274 0 9251 -215.18274 -215.18274 -2.5286705e-12 -4.8041657e-12 -7.4995532e-11 7.2213686e-11 -215.18274 0 Loop time of 23.5367 on 1 procs for 579 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182735718 -215.182735722 -215.182735722 Force two-norm initial, final = 0.000267922 1.05767e-12 Force max component initial, final = 0.000168406 2.58682e-13 Final line search alpha, max atom move = 1 2.58682e-13 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.383 | 22.383 | 22.383 | 0.0 | 95.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41702 | 0.41702 | 0.41702 | 0.0 | 1.77 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0013454 | 0.0013454 | 0.0013454 | 0.0 | 0.01 Other | | 0.7347 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9251 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9251 -215.18273 -215.18273 0.0013382592 -0.014768421 0.017498194 0.001285005 -215.18273 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 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 : 9251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9251 -215.18273 -215.18273 0.0013382592 -0.014768421 0.017498194 0.001285005 -215.18273 0 9300 -215.18273 -215.18273 -0.0024667212 -0.0013763101 -0.0033713315 -0.002652522 -215.18273 0 9400 -215.18273 -215.18273 4.5629871e-06 -2.1725173e-06 9.1237016e-06 6.7377769e-06 -215.18273 0 9500 -215.18273 -215.18273 -2.6919779e-06 -1.927127e-06 -2.6210207e-06 -3.5277859e-06 -215.18273 0 9581 -215.18273 -215.18273 2.7441405e-09 4.2577683e-09 2.7348432e-09 1.2398101e-09 -215.18273 0 Loop time of 13.43 on 1 procs for 330 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182728944 -215.182728948 -215.182728948 Force two-norm initial, final = 0.000156466 3.02432e-11 Force max component initial, final = 5.44566e-05 1.32507e-11 Final line search alpha, max atom move = 1 1.32507e-11 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.57 | 12.57 | 12.57 | 0.0 | 93.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.219 | 0.219 | 0.219 | 0.0 | 1.63 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.01 Other | | 0.6404 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9581 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9581 -215.18274 -215.18274 -0.0043110738 0.022570767 -0.007030273 -0.028473716 -215.18274 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 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 : 9581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9581 -215.18274 -215.18274 -0.0043110738 0.022570767 -0.007030273 -0.028473716 -215.18274 0 9600 -215.18274 -215.18274 -8.2590699e-05 0.0022161205 0.0010320669 -0.0034959594 -215.18274 0 9700 -215.18274 -215.18274 -0.00043378466 -0.00017380923 -0.00044292967 -0.00068461507 -215.18274 0 9800 -215.18274 -215.18274 -5.7119956e-05 -0.00013370147 -5.4407111e-05 1.6748717e-05 -215.18274 0 9900 -215.18274 -215.18274 3.1187226e-07 -1.9247772e-05 1.1526978e-05 8.6564116e-06 -215.18274 0 10000 -215.18274 -215.18274 -2.6257997e-09 2.2960137e-08 5.4297482e-09 -3.6267284e-08 -215.18274 0 10100 -215.18274 -215.18274 9.9350477e-10 2.6752401e-10 2.5005383e-09 2.1245202e-10 -215.18274 0 10140 -215.18274 -215.18274 2.332008e-09 -6.477111e-11 1.0789441e-09 5.981851e-09 -215.18274 0 Loop time of 22.7375 on 1 procs for 559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.1827352 -215.182735204 -215.182735204 Force two-norm initial, final = 0.000180867 1.95274e-11 Force max component initial, final = 8.86139e-05 1.86163e-11 Final line search alpha, max atom move = 1 1.86163e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.624 | 21.624 | 21.624 | 0.0 | 95.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29246 | 0.29246 | 0.29246 | 0.0 | 1.29 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.00 Modify | 0.0013142 | 0.0013142 | 0.0013142 | 0.0 | 0.01 Other | | 0.819 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10140 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10140 -215.18273 -215.18273 0.0028627692 -0.015959985 0.0065862662 0.017962026 -215.18273 0 Loop time of 1.00136e-05 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 | | 1.001e-05 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 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 : 10140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10140 -215.18273 -215.18273 0.0028627692 -0.015959985 0.0065862662 0.017962026 -215.18273 0 10200 -215.18273 -215.18273 -2.7140853e-05 -0.0002777535 0.00020834272 -1.2011782e-05 -215.18273 0 10300 -215.18273 -215.18273 -4.8831818e-06 -1.8692319e-05 1.5378941e-05 -1.1336167e-05 -215.18273 0 10343 -215.18273 -215.18273 -1.3785006e-06 -1.1584924e-06 -1.4725527e-06 -1.5044567e-06 -215.18273 0 Loop time of 8.31432 on 1 procs for 203 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182730446 -215.182730447 -215.182730447 Force two-norm initial, final = 0.000104448 7.54821e-09 Force max component initial, final = 5.59001e-05 4.68206e-09 Final line search alpha, max atom move = 1 4.68206e-09 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7725 | 7.7725 | 7.7725 | 0.0 | 93.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11584 | 0.11584 | 0.11584 | 0.0 | 1.39 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.01 Other | | 0.4254 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10343 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10343 -215.18273 -215.18273 0.0014490764 -0.0066263047 0.00045264473 0.010520889 -215.18273 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 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 : 10343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10343 -215.18273 -215.18273 0.0014490764 -0.0066263047 0.00045264473 0.010520889 -215.18273 0 10400 -215.18273 -215.18273 -0.00019487308 -0.00072790098 -0.00063354637 0.00077682811 -215.18273 0 10500 -215.18273 -215.18273 -2.065678e-07 -9.2442011e-06 8.4784457e-06 1.46052e-07 -215.18273 0 10600 -215.18273 -215.18273 1.2053551e-07 -7.4224857e-07 -5.8411747e-08 1.1622669e-06 -215.18273 0 10700 -215.18273 -215.18273 -2.185615e-10 -1.8818235e-10 1.5939155e-09 -2.0614177e-09 -215.18273 0 10800 -215.18273 -215.18273 1.1125943e-09 1.8088799e-09 1.3265836e-09 2.0231944e-10 -215.18273 0 10818 -215.18273 -215.18273 -2.8849876e-11 6.6690563e-10 -1.0624423e-09 3.0898705e-10 -215.18273 0 Loop time of 19.3233 on 1 procs for 475 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182728947 -215.182728948 -215.182728948 Force two-norm initial, final = 7.96165e-05 5.22978e-12 Force max component initial, final = 3.27424e-05 3.30646e-12 Final line search alpha, max atom move = 1 3.30646e-12 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.14 | 18.14 | 18.14 | 0.0 | 93.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37749 | 0.37749 | 0.37749 | 0.0 | 1.95 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 0.01 Other | | 0.8039 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10818 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10818 -215.18273 -215.18273 3.8093271e-05 0.0027097201 -0.0056780164 0.0030825761 -215.18273 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 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 : 10818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10818 -215.18273 -215.18273 3.8093271e-05 0.0027097201 -0.0056780164 0.0030825761 -215.18273 0 10852 -215.18273 -215.18273 0.0011863873 0.0019364184 0.00038481576 0.0012379278 -215.18273 0 Loop time of 1.39125 on 1 procs for 34 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182730705 -215.182730706 -215.182730706 Force two-norm initial, final = 7.28508e-05 8.31195e-06 Force max component initial, final = 2.51794e-05 6.02638e-06 Final line search alpha, max atom move = 1 6.02638e-06 Iterations, force evaluations = 34 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2837 | 1.2837 | 1.2837 | 0.0 | 92.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056816 | 0.056816 | 0.056816 | 0.0 | 4.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Other | | 0.05065 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10852 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10852 -215.18273 -215.18273 0.0013441249 -0.00058691917 0.003991485 0.00062780873 -215.18273 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 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 : 10852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10852 -215.18273 -215.18273 0.0013441249 -0.00058691917 0.003991485 0.00062780873 -215.18273 0 10900 -215.18273 -215.18273 -4.0673474e-05 0.0015857705 -0.0018574852 0.00014969434 -215.18273 0 11000 -215.18273 -215.18273 -9.5197561e-09 -3.3261207e-08 -1.8925344e-08 2.3627283e-08 -215.18273 0 11097 -215.18273 -215.18273 1.771504e-10 7.8362274e-09 -3.3338188e-09 -3.9709575e-09 -215.18273 0 Loop time of 9.97734 on 1 procs for 245 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182729419 -215.18272942 -215.18272942 Force two-norm initial, final = 3.75924e-05 3.08579e-11 Force max component initial, final = 1.29451e-05 2.43874e-11 Final line search alpha, max atom move = 1 2.43874e-11 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2973 | 9.2973 | 9.2973 | 0.0 | 93.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18161 | 0.18161 | 0.18161 | 0.0 | 1.82 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.01 Other | | 0.4977 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11097 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11097 -215.18273 -215.18273 -0.00019532986 -0.00018977615 0.0020737445 -0.002469958 -215.18273 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 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 : 11097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11097 -215.18273 -215.18273 -0.00019532986 -0.00018977615 0.0020737445 -0.002469958 -215.18273 0 11100 -215.18273 -215.18273 0.012853589 0.036079101 0.0013762908 0.0011053747 -215.18273 0 11200 -215.18273 -215.18273 7.418188e-06 -2.1750271e-05 -4.2942184e-06 4.8299054e-05 -215.18273 0 11300 -215.18273 -215.18273 6.8967108e-09 2.5360778e-08 -7.5575807e-09 2.8869349e-09 -215.18273 0 11337 -215.18273 -215.18273 3.2600891e-10 1.4106039e-09 6.1639469e-10 -1.0489719e-09 -215.18273 0 Loop time of 9.7708 on 1 procs for 240 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182728947 -215.182728948 -215.182728948 Force two-norm initial, final = 3.61711e-05 8.88908e-12 Force max component initial, final = 1.23678e-05 4.38998e-12 Final line search alpha, max atom move = 1 4.38998e-12 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3213 | 9.3213 | 9.3213 | 0.0 | 95.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086888 | 0.086888 | 0.086888 | 0.0 | 0.89 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.01 Other | | 0.3619 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11337 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11337 -215.18273 -215.18273 -0.00054841924 0.0021439335 0.00054071499 -0.0043299062 -215.18273 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 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 : 11337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11337 -215.18273 -215.18273 -0.00054841924 0.0021439335 0.00054071499 -0.0043299062 -215.18273 0 11400 -215.18273 -215.18273 -7.6909093e-05 0.0012739573 0.0010761999 -0.0025808844 -215.18273 0 11500 -215.18273 -215.18273 -2.6713815e-07 3.251525e-06 -4.5444135e-06 4.9147407e-07 -215.18273 0 11594 -215.18273 -215.18273 -9.3282019e-09 -7.7012553e-08 2.8460626e-08 2.0567322e-08 -215.18273 0 Loop time of 10.4257 on 1 procs for 257 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.18272929 -215.18272929 -215.18272929 Force two-norm initial, final = 3.79096e-05 2.63927e-10 Force max component initial, final = 1.34752e-05 2.39673e-10 Final line search alpha, max atom move = 1 2.39673e-10 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8847 | 9.8847 | 9.8847 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19874 | 0.19874 | 0.19874 | 0.0 | 1.91 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.01 Other | | 0.3415 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11594 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11594 -215.18273 -215.18273 0.00031840258 -0.0013642033 -7.8385555e-05 0.0023977966 -215.18273 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 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 : 11594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11594 -215.18273 -215.18273 0.00031840258 -0.0013642033 -7.8385555e-05 0.0023977966 -215.18273 0 11600 -215.18273 -215.18273 0.00059691869 0.00066796165 0.00064753765 0.00047525676 -215.18273 0 11700 -215.18273 -215.18273 0.00042393198 3.6674618e-05 0.00032264138 0.00091247994 -215.18273 0 11800 -215.18273 -215.18273 1.3536653e-05 0.00017272842 -0.00015737527 2.5256813e-05 -215.18273 0 11900 -215.18273 -215.18273 2.81213e-06 2.7753235e-06 8.0944002e-06 -2.4333337e-06 -215.18273 0 12000 -215.18273 -215.18273 8.9700546e-08 3.6951646e-08 -5.2999531e-08 2.8514952e-07 -215.18273 0 12100 -215.18273 -215.18273 -4.3061534e-09 -2.2300886e-09 -7.9689131e-09 -2.7194586e-09 -215.18273 0 12164 -215.18273 -215.18273 7.6276439e-11 -9.312051e-10 -3.3792877e-10 1.4979632e-09 -215.18273 0 Loop time of 23.0576 on 1 procs for 570 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182729017 -215.182729017 -215.182729017 Force two-norm initial, final = 1.93909e-05 7.42387e-12 Force max component initial, final = 7.46225e-06 4.66186e-12 Final line search alpha, max atom move = 1 4.66186e-12 Iterations, force evaluations = 570 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.812 | 21.812 | 21.812 | 0.0 | 94.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39023 | 0.39023 | 0.39023 | 0.0 | 1.69 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.04216 | 0.04216 | 0.04216 | 0.0 | 0.18 Other | | 0.8126 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12164 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12164 -215.18273 -215.18273 0.00023013983 -0.00078069731 -0.00046167308 0.0019327899 -215.18273 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 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 : 12164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12164 -215.18273 -215.18273 0.00023013983 -0.00078069731 -0.00046167308 0.0019327899 -215.18273 0 12200 -215.18273 -215.18273 -8.0147352e-06 -0.00014966818 0.00037070993 -0.00024508596 -215.18273 0 12205 -215.18273 -215.18273 -2.8654098e-06 -8.0738443e-06 -6.2571886e-07 1.0333384e-07 -215.18273 0 Loop time of 1.68133 on 1 procs for 41 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 = -215.182728948 -215.182728948 -215.182728948 Force two-norm initial, final = 1.86029e-05 6.87896e-07 Force max component initial, final = 6.26433e-06 3.02551e-07 Final line search alpha, max atom move = 0.5 1.51275e-07 Iterations, force evaluations = 41 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6286 | 1.6286 | 1.6286 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020665 | 0.020665 | 0.020665 | 0.0 | 1.23 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Other | | 0.03188 | | | 1.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12205 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12205 -215.18273 -215.18273 0.00013900421 -0.00020535736 -0.00084554516 0.0014679152 -215.18273 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 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 : 12205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12205 -215.18273 -215.18273 0.00013900421 -0.00020535736 -0.00084554516 0.0014679152 -215.18273 0 12300 -215.18273 -215.18273 2.7328305e-06 2.4339443e-05 -2.1693852e-05 5.5529008e-06 -215.18273 0 12400 -215.18273 -215.18273 -1.3464885e-08 -1.785418e-08 -1.6295339e-08 -6.245136e-09 -215.18273 0 12428 -215.18273 -215.18273 -1.580216e-09 8.1583345e-10 -3.1000138e-10 -5.2464802e-09 -215.18273 0 Loop time of 9.06855 on 1 procs for 223 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182729082 -215.182729082 -215.182729082 Force two-norm initial, final = 1.82214e-05 2.23572e-11 Force max component initial, final = 6.16911e-06 1.63277e-11 Final line search alpha, max atom move = 1 1.63277e-11 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5651 | 8.5651 | 8.5651 | 0.0 | 94.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14624 | 0.14624 | 0.14624 | 0.0 | 1.61 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.01 Other | | 0.3566 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12428 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12428 -215.18273 -215.18273 -5.9884595e-05 2.5594444e-05 0.00047045104 -0.00067569927 -215.18273 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 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 : 12428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12428 -215.18273 -215.18273 -5.9884595e-05 2.5594444e-05 0.00047045104 -0.00067569927 -215.18273 0 12500 -215.18273 -215.18273 -4.3860143e-06 -1.3115484e-06 -1.9372327e-06 -9.9092618e-06 -215.18273 0 12600 -215.18273 -215.18273 1.2343097e-08 2.6330592e-08 8.8652794e-08 -7.7954096e-08 -215.18273 0 12663 -215.18273 -215.18273 -5.0817665e-10 -4.1961099e-10 -1.3654203e-09 2.6050139e-10 -215.18273 0 Loop time of 9.52185 on 1 procs for 235 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182728989 -215.182728989 -215.182728989 Force two-norm initial, final = 9.05663e-06 1.45726e-11 Force max component initial, final = 3.07802e-06 4.24936e-12 Final line search alpha, max atom move = 1 4.24936e-12 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0518 | 9.0518 | 9.0518 | 0.0 | 95.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12669 | 0.12669 | 0.12669 | 0.0 | 1.33 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.01 Other | | 0.3426 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12663 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12663 -215.18273 -215.18273 -8.1951731e-05 0.00017145045 0.00037463535 -0.00079194099 -215.18273 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 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 : 12663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12663 -215.18273 -215.18273 -8.1951731e-05 0.00017145045 0.00037463535 -0.00079194099 -215.18273 0 12700 -215.18273 -215.18273 3.5829812e-06 -0.00024547151 0.00026311926 -6.8988054e-06 -215.18273 0 12800 -215.18273 -215.18273 -1.6806203e-11 5.7746635e-09 4.1124328e-09 -9.9375149e-09 -215.18273 0 12900 -215.18273 -215.18273 1.8221623e-09 5.9441518e-09 -1.3775104e-09 8.998454e-10 -215.18273 0 12953 -215.18273 -215.18273 3.0161952e-09 1.2760958e-09 5.2413681e-09 2.5311215e-09 -215.18273 0 Loop time of 11.7653 on 1 procs for 290 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182728948 -215.182728948 -215.182728948 Force two-norm initial, final = 9.11985e-06 2.01066e-11 Force max component initial, final = 3.09046e-06 1.63118e-11 Final line search alpha, max atom move = 1 1.63118e-11 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.195 | 11.195 | 11.195 | 0.0 | 95.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11268 | 0.11268 | 0.11268 | 0.0 | 0.96 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.01 Other | | 0.4568 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12953 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12953 -215.18273 -215.18273 -0.00010401636 0.00031730947 0.00027882738 -0.00090818591 -215.18273 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 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 : 12953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12953 -215.18273 -215.18273 -0.00010401636 0.00031730947 0.00027882738 -0.00090818591 -215.18273 0 13000 -215.18273 -215.18273 -2.0581565e-05 -0.0012591689 0.0013392992 -0.00014187496 -215.18273 0 13100 -215.18273 -215.18273 4.2468812e-07 -2.1869388e-08 1.3977192e-06 -1.0178542e-07 -215.18273 0 13200 -215.18273 -215.18273 1.4986269e-07 1.4769574e-07 2.9774223e-07 4.1501092e-09 -215.18273 0 13272 -215.18273 -215.18273 1.1802175e-08 -1.708101e-08 6.5130086e-08 -1.2642551e-08 -215.18273 0 Loop time of 12.9434 on 1 procs for 319 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182728957 -215.182728957 -215.182728957 Force two-norm initial, final = 9.22955e-06 2.3898e-10 Force max component initial, final = 3.11825e-06 2.02693e-10 Final line search alpha, max atom move = 1 2.02693e-10 Iterations, force evaluations = 319 637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.239 | 12.239 | 12.239 | 0.0 | 94.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24182 | 0.24182 | 0.24182 | 0.0 | 1.87 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.01 Other | | 0.4615 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13272 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13272 -215.18273 -215.18273 5.4784113e-05 -0.00017693124 -0.00012734945 0.00046863304 -215.18273 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 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 : 13272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13272 -215.18273 -215.18273 5.4784113e-05 -0.00017693124 -0.00012734945 0.00046863304 -215.18273 0 13300 -215.18273 -215.18273 9.685346e-05 9.6076219e-05 9.8591403e-05 9.5892758e-05 -215.18273 0 13400 -215.18273 -215.18273 -3.2635488e-09 -1.9623063e-08 -8.3000383e-09 1.8132455e-08 -215.18273 0 13500 -215.18273 -215.18273 3.766787e-09 4.4496383e-09 3.6202824e-09 3.2304404e-09 -215.18273 0 13600 -215.18273 -215.18273 1.0605278e-09 2.3687538e-09 1.4843345e-09 -6.7150481e-10 -215.18273 0 13684 -215.18273 -215.18273 1.0800116e-09 7.1589701e-11 2.7193824e-09 4.4906259e-10 -215.18273 0 Loop time of 16.7285 on 1 procs for 412 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182728946 -215.182728946 -215.182728946 Force two-norm initial, final = 4.63202e-06 9.07209e-12 Force max component initial, final = 1.5626e-06 8.46307e-12 Final line search alpha, max atom move = 1 8.46307e-12 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.788 | 15.788 | 15.788 | 0.0 | 94.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18273 | 0.18273 | 0.18273 | 0.0 | 1.09 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.01 Other | | 0.7562 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13684 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13684 -215.18273 -215.18273 4.9256369e-05 -0.0001404497 -0.00015136555 0.00043958436 -215.18273 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 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 : 13684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13684 -215.18273 -215.18273 4.9256369e-05 -0.0001404497 -0.00015136555 0.00043958436 -215.18273 0 13700 -215.18273 -215.18273 -9.7427357e-05 -0.00016073847 -0.00022863148 9.7087874e-05 -215.18273 0 13800 -215.18273 -215.18273 2.2703709e-07 2.0398413e-07 2.4516512e-07 2.3196203e-07 -215.18273 0 13842 -215.18273 -215.18273 1.345111e-09 1.7145784e-08 -1.9884874e-08 6.7744229e-09 -215.18273 0 Loop time of 6.37095 on 1 procs for 158 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182728948 -215.182728948 -215.182728948 Force two-norm initial, final = 4.59895e-06 1.67481e-10 Force max component initial, final = 1.55566e-06 6.18843e-11 Final line search alpha, max atom move = 1 6.18843e-11 Iterations, force evaluations = 158 315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0652 | 6.0652 | 6.0652 | 0.0 | 95.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073708 | 0.073708 | 0.073708 | 0.0 | 1.16 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.01 Other | | 0.2316 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:09:51 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.55994 5.55994 5.55994 Created orthogonal box = (0 0 0) to (6.80951 3.93147 186.182) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.07934 7.86294 9.6301 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 = 18.8661 ghost atom cutoff = 18.8661 binsize = 9.43305, bins = 1 1 20 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) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -214.64428 -214.64428 279.93061 -372.85014 -372.85014 1585.4921 -214.64428 0 100 -214.88513 -214.88513 14.195147 12.284388 22.287025 8.0140293 -214.88513 0 200 -214.88905 -214.88905 -11.394993 -1.4807348 -24.70137 -8.0028733 -214.88905 0 300 -214.93499 -214.93499 -317.0426 -282.43787 -489.52682 -179.16311 -214.93499 0 400 -215.20918 -215.20918 -17.639179 111.82866 -80.101712 -84.644485 -215.20918 0 500 -215.26992 -215.26992 155.1823 261.39986 -108.30115 312.44819 -215.26992 0 600 -215.2933 -215.2933 2.3353644 33.817798 -3.5434664 -23.268239 -215.2933 0 700 -215.29963 -215.29963 -10.59937 -27.217149 13.189994 -17.770955 -215.29963 0 800 -215.30195 -215.30195 -17.34662 -54.094899 -27.027775 29.082815 -215.30195 0 900 -215.30711 -215.30711 -68.31777 -68.530855 -89.254524 -47.16793 -215.30711 0 1000 -215.31108 -215.31108 11.755577 22.326297 43.55698 -30.616546 -215.31108 0 1100 -215.31305 -215.31305 -12.251974 12.804377 -21.351483 -28.208815 -215.31305 0 1200 -215.31509 -215.31509 22.748009 -24.254736 52.959634 39.539129 -215.31509 0 1300 -215.31633 -215.31633 -5.5240356 4.5972297 -17.298214 -3.8711227 -215.31633 0 1400 -215.31664 -215.31664 0.23595436 -4.332762 -0.8159084 5.8565334 -215.31664 0 1500 -215.31688 -215.31688 -1.4608664 -1.3486538 -0.39285149 -2.6410938 -215.31688 0 1600 -215.3169 -215.3169 0.15645206 1.2891587 3.9241432 -4.7439458 -215.3169 0 1700 -215.31695 -215.31695 -0.33369244 0.12679558 -1.2374983 0.10962539 -215.31695 0 1800 -215.31696 -215.31696 1.1129243 0.13893289 2.5976782 0.60216187 -215.31696 0 1900 -215.31697 -215.31697 -0.6757514 -0.66011457 -1.7144851 0.34734549 -215.31697 0 2000 -215.31698 -215.31698 -0.036320428 -0.32689272 -0.30919271 0.52712414 -215.31698 0 2100 -215.31698 -215.31698 0.40082697 0.86118525 0.31503097 0.026264688 -215.31698 0 2200 -215.31699 -215.31699 0.22500314 -0.18966936 -0.36583017 1.230509 -215.31699 0 2300 -215.31699 -215.31699 -0.037106996 0.048431971 -0.11872228 -0.041030681 -215.31699 0 2400 -215.31699 -215.31699 -0.13330881 -0.31810177 -0.43005223 0.34822758 -215.31699 0 2500 -215.31699 -215.31699 0.060976622 -0.0028958608 0.008030622 0.17779511 -215.31699 0 2600 -215.31699 -215.31699 -0.1213301 -0.20481513 0.058788233 -0.21796339 -215.31699 0 2700 -215.31699 -215.31699 -0.036514649 0.045362227 -0.03828694 -0.11661923 -215.31699 0 2800 -215.31699 -215.31699 -0.015139384 0.04252082 -0.024501244 -0.063437728 -215.31699 0 2900 -215.31699 -215.31699 0.001636662 0.031078321 -0.054668509 0.028500174 -215.31699 0 3000 -215.31699 -215.31699 -0.0022311249 0.015184254 -0.0068501777 -0.015027451 -215.31699 0 3100 -215.31699 -215.31699 0.00040371082 1.3711019e-05 0.00084730976 0.00035011167 -215.31699 0 3200 -215.31699 -215.31699 4.0196214e-05 5.6184972e-05 2.5650416e-05 3.8753254e-05 -215.31699 0 3298 -215.31699 -215.31699 -0.00015937701 -0.0002938675 -5.0545516e-05 -0.00013371801 -215.31699 0 Loop time of 148.916 on 1 procs for 3298 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.644278037 -215.316990371 -215.316990371 Force two-norm initial, final = 5.42087 1.22293e-06 Force max component initial, final = 4.93244 9.17171e-07 Final line search alpha, max atom move = 1 9.17171e-07 Iterations, force evaluations = 3298 6594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.95 | 124.95 | 124.95 | 0.0 | 83.90 Neigh | 15.532 | 15.532 | 15.532 | 0.0 | 10.43 Comm | 3.0585 | 3.0585 | 3.0585 | 0.0 | 2.05 Output | 0.0018275 | 0.0018275 | 0.0018275 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.376 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73282 ave 73282 max 73282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73282 Ave neighs/atom = 631.741 Neighbor list builds = 1428 Dangerous builds = 952 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3298 -214.63376 -214.63376 283.00548 408.99996 -1144.1808 1584.1973 -214.63376 0 3300 -214.66074 -214.66074 266.1328 232.928 451.9175 113.55291 -214.66074 0 3400 -215.18815 -215.18815 -11.331373 40.531977 -119.06502 44.538922 -215.18815 0 3500 -215.23221 -215.23221 -17.241895 68.72687 -33.764623 -86.687931 -215.23221 0 3600 -215.29103 -215.29103 -8.1825149 -0.053657718 -80.340784 55.846897 -215.29103 0 3700 -215.30652 -215.30652 -4.9278179 -5.8166927 -19.250848 10.284087 -215.30652 0 3800 -215.30819 -215.30819 4.7827091 11.170726 -3.6521764 6.8295777 -215.30819 0 3900 -215.30866 -215.30866 -7.0681122 2.298177 -4.9066588 -18.595855 -215.30866 0 4000 -215.30919 -215.30919 2.2672332 5.0483048 -1.0324576 2.7858523 -215.30919 0 4100 -215.30937 -215.30937 -1.7332977 -3.5774372 -0.69821374 -0.92424225 -215.30937 0 4200 -215.30952 -215.30952 -4.8850643 -3.9998775 -4.9768572 -5.6784583 -215.30952 0 4300 -215.30969 -215.30969 0.34950936 -4.3385655 3.6880132 1.6990804 -215.30969 0 4400 -215.30975 -215.30975 -0.54141746 -1.8315888 1.5224653 -1.3151288 -215.30975 0 4500 -215.30977 -215.30977 0.83669394 0.33890915 0.82308241 1.3480903 -215.30977 0 4600 -215.30978 -215.30978 0.32360688 0.11397766 0.37352972 0.48331326 -215.30978 0 4700 -215.30979 -215.30979 -0.81925738 0.38576438 -1.8638682 -0.97966832 -215.30979 0 4800 -215.30982 -215.30982 -0.30570581 -0.05054331 1.1827628 -2.049337 -215.30982 0 4900 -215.30982 -215.30982 1.2235886 0.47765511 2.6796814 0.51342934 -215.30982 0 5000 -215.30983 -215.30983 -0.35429358 -0.79439023 0.21597886 -0.48446937 -215.30983 0 5100 -215.30983 -215.30983 -0.38940724 -0.064374854 -0.66805053 -0.43579634 -215.30983 0 5200 -215.30983 -215.30983 -0.071491474 0.14127505 -0.049003061 -0.30674641 -215.30983 0 5300 -215.30983 -215.30983 -0.057802698 -0.29792319 0.019067856 0.10544724 -215.30983 0 5400 -215.30983 -215.30983 0.048612097 0.061815489 0.064324422 0.01969638 -215.30983 0 5500 -215.30983 -215.30983 0.00047568915 -0.0005823755 0.00059976835 0.0014096746 -215.30983 0 5600 -215.30983 -215.30983 0.0047834827 0.0074961724 0.005174781 0.0016794947 -215.30983 0 5700 -215.30983 -215.30983 0.0002275467 0.00053601751 0.00032375032 -0.00017712773 -215.30983 0 5800 -215.30983 -215.30983 -9.22479e-05 -0.000854502 0.0020226324 -0.0014448741 -215.30983 0 5900 -215.30983 -215.30983 -0.00015200958 -0.000132699 -0.0001426091 -0.00018072063 -215.30983 0 5931 -215.30983 -215.30983 1.8138117e-06 8.4881873e-07 2.7061132e-06 1.8865033e-06 -215.30983 0 Loop time of 115.059 on 1 procs for 2633 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -214.633760452 -215.30983187 -215.30983187 Force two-norm initial, final = 6.39062 2.08464e-07 Force max component initial, final = 4.92849 4.55711e-08 Final line search alpha, max atom move = 1 4.55711e-08 Iterations, force evaluations = 2633 5266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.86 | 99.86 | 99.86 | 0.0 | 86.79 Neigh | 9.0955 | 9.0955 | 9.0955 | 0.0 | 7.91 Comm | 2.1674 | 2.1674 | 2.1674 | 0.0 | 1.88 Output | 0.0015132 | 0.0015132 | 0.0015132 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.934 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 778 Dangerous builds = 495 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5931 -215.30938 -215.30938 -0.65787388 -1.5613849 -2.9462297 2.533993 -215.30938 0 6000 -215.30938 -215.30938 -0.0022179754 0.0033186993 -0.0014810427 -0.0084915826 -215.30938 0 6100 -215.30938 -215.30938 -0.002908942 0.0092461873 -0.0083442753 -0.0096287381 -215.30938 0 6200 -215.30938 -215.30938 -1.3858362e-05 -1.3795451e-05 -5.7791499e-06 -2.2000486e-05 -215.30938 0 6286 -215.30938 -215.30938 9.9771233e-11 1.6161484e-08 -6.0305574e-08 4.4443404e-08 -215.30938 0 Loop time of 14.4306 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -215.309375206 -215.309375816 -215.309375816 Force two-norm initial, final = 0.0130765 1.80825e-08 Force max component initial, final = 0.00916601 3.82653e-09 Final line search alpha, max atom move = 0.5 1.91327e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.618 | 13.618 | 13.618 | 0.0 | 94.37 Neigh | 0.024339 | 0.024339 | 0.024339 | 0.0 | 0.17 Comm | 0.14048 | 0.14048 | 0.14048 | 0.0 | 0.97 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.01 Other | | 0.6472 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 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 : 6286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6286 -215.17143 -215.17143 58.924575 -571.3908 440.85496 307.30957 -215.17143 0 6300 -215.18108 -215.18108 12.298132 15.342309 82.092035 -60.539948 -215.18108 0 6400 -215.18236 -215.18236 -0.20764907 -3.2904108 11.928555 -9.2610914 -215.18236 0 6500 -215.18243 -215.18243 -4.0424906 -6.0739313 -9.4878504 3.4343098 -215.18243 0 6600 -215.18245 -215.18245 -0.50949352 -0.22044938 -1.7409039 0.43287271 -215.18245 0 6700 -215.18245 -215.18245 0.082738223 0.26126148 -0.091920884 0.078874074 -215.18245 0 6800 -215.18245 -215.18245 0.047949065 0.072581499 0.00422991 0.067035785 -215.18245 0 6900 -215.18245 -215.18245 0.042383967 0.085428771 0.007718543 0.034004587 -215.18245 0 7000 -215.18245 -215.18245 -0.12223809 -0.17973339 -0.11656515 -0.070415722 -215.18245 0 7100 -215.18245 -215.18245 -0.0073586063 -0.0081354343 -0.021953957 0.0080135721 -215.18245 0 7200 -215.18245 -215.18245 -0.0082743538 -0.01224934 -0.010580105 -0.0019936173 -215.18245 0 7300 -215.18245 -215.18245 -0.0033959938 -0.007029028 -0.00072850197 -0.0024304514 -215.18245 0 7400 -215.18245 -215.18245 -2.0345326e-05 2.6078836e-05 2.8224047e-05 -0.00011533886 -215.18245 0 7500 -215.18245 -215.18245 -4.2608099e-08 -7.7334928e-08 -1.1586632e-08 -3.8902736e-08 -215.18245 0 7600 -215.18245 -215.18245 -8.6613044e-09 7.9321722e-09 8.6916032e-09 -4.2607689e-08 -215.18245 0 7700 -215.18245 -215.18245 -8.7603559e-09 -1.4228775e-08 2.2004779e-08 -3.4057072e-08 -215.18245 0 7758 -215.18245 -215.18245 5.7113478e-09 5.6242791e-09 6.1603076e-09 5.3494565e-09 -215.18245 0 Loop time of 61.7376 on 1 procs for 1472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.17142568 -215.182452807 -215.182452807 Force two-norm initial, final = 2.44944 3.48043e-11 Force max component initial, final = 1.77765 1.91369e-11 Final line search alpha, max atom move = 1 1.91369e-11 Iterations, force evaluations = 1472 2944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.181 | 56.181 | 56.181 | 0.0 | 91.00 Neigh | 2.2127 | 2.2127 | 2.2127 | 0.0 | 3.58 Comm | 1.0902 | 1.0902 | 1.0902 | 0.0 | 1.77 Output | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.00 Modify | 0.0034251 | 0.0034251 | 0.0034251 | 0.0 | 0.01 Other | | 2.25 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73890 ave 73890 max 73890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73890 Ave neighs/atom = 636.983 Neighbor list builds = 186 Dangerous builds = 119 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7758 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7758 -215.18237 -215.18237 0.035132369 -0.21882678 0.14435452 0.17986936 -215.18237 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: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73906 ave 73906 max 73906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73906 Ave neighs/atom = 637.121 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 : 7758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7758 -215.18237 -215.18237 0.035132369 -0.21882678 0.14435452 0.17986936 -215.18237 0 7800 -215.18237 -215.18237 0.0015589059 0.0042032582 -0.0017840167 0.0022574763 -215.18237 0 7900 -215.18237 -215.18237 0.00029964817 0.0099463159 -0.0089159958 -0.00013137559 -215.18237 0 8000 -215.18237 -215.18237 -1.4910841e-06 -0.00031458384 0.00019319986 0.00011691073 -215.18237 0 8100 -215.18237 -215.18237 1.0913986e-05 5.6272399e-05 -3.2903268e-05 9.3728268e-06 -215.18237 0 8179 -215.18237 -215.18237 -1.3009287e-08 5.237546e-07 3.6784227e-07 -9.3062474e-07 -215.18237 0 Loop time of 16.9614 on 1 procs for 421 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 = -215.182374903 -215.182374921 -215.182374921 Force two-norm initial, final = 0.00103448 1.64651e-08 Force max component initial, final = 0.000681017 3.08931e-09 Final line search alpha, max atom move = 0.5 1.54465e-09 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.094 | 16.094 | 16.094 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2414 | 0.2414 | 0.2414 | 0.0 | 1.42 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.01 Other | | 0.625 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73906 ave 73906 max 73906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73906 Ave neighs/atom = 637.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8179 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8179 -215.18235 -215.18235 0.01256028 -0.069481157 0.046256665 0.060905332 -215.18235 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 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 : 8179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8179 -215.18235 -215.18235 0.01256028 -0.069481157 0.046256665 0.060905332 -215.18235 0 8200 -215.18235 -215.18235 0.0088429536 0.012045356 0.015773 -0.0012894956 -215.18235 0 8300 -215.18235 -215.18235 0.0018361886 -0.015148994 0.011714503 0.0089430565 -215.18235 0 8400 -215.18235 -215.18235 0.0030285769 0.011047755 0.0044485991 -0.0064106232 -215.18235 0 8500 -215.18235 -215.18235 -0.00056210066 -0.0068905496 0.0019425332 0.0032617145 -215.18235 0 8600 -215.18235 -215.18235 -0.0023432074 -0.0040684392 0.0036358958 -0.0065970789 -215.18235 0 8700 -215.18235 -215.18235 2.9870351e-07 6.4396051e-07 7.0598626e-06 -6.8077126e-06 -215.18235 0 8800 -215.18235 -215.18235 9.5273219e-06 1.4958254e-05 1.4547763e-05 -9.2405186e-07 -215.18235 0 8900 -215.18235 -215.18235 2.2070316e-08 1.0528548e-07 6.6578922e-08 -1.0565346e-07 -215.18235 0 8908 -215.18235 -215.18235 1.3737124e-07 2.0000451e-07 8.0097725e-08 1.3201149e-07 -215.18235 0 Loop time of 29.4758 on 1 procs for 729 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182349106 -215.182349122 -215.182349122 Force two-norm initial, final = 0.000426809 7.94664e-10 Force max component initial, final = 0.000216234 6.2244e-10 Final line search alpha, max atom move = 1 6.2244e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.004 | 28.004 | 28.004 | 0.0 | 95.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46674 | 0.46674 | 0.46674 | 0.0 | 1.58 Output | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.00 Modify | 0.0016479 | 0.0016479 | 0.0016479 | 0.0 | 0.01 Other | | 1.003 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8908 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8908 -215.18238 -215.18238 -0.010017297 0.079878075 -0.051843326 -0.058086639 -215.18238 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: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73906 ave 73906 max 73906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73906 Ave neighs/atom = 637.121 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 : 8908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8908 -215.18238 -215.18238 -0.010017297 0.079878075 -0.051843326 -0.058086639 -215.18238 0 9000 -215.18238 -215.18238 -0.0011039238 0.0022592938 -0.0033692379 -0.0022018273 -215.18238 0 9100 -215.18238 -215.18238 -0.00013861881 -0.0010824109 -0.00068622479 0.0013527793 -215.18238 0 9200 -215.18238 -215.18238 -9.7525468e-07 -0.00026354581 -0.00021626192 0.00047688197 -215.18238 0 9300 -215.18238 -215.18238 0.00012183994 8.8298704e-05 9.0453172e-05 0.00018676796 -215.18238 0 9321 -215.18238 -215.18238 8.5257566e-06 9.1542535e-06 7.8696914e-06 8.5533247e-06 -215.18238 0 Loop time of 16.6816 on 1 procs for 413 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 = -215.182375409 -215.182375424 -215.182375424 Force two-norm initial, final = 0.000446861 6.56512e-08 Force max component initial, final = 0.000248591 2.84892e-08 Final line search alpha, max atom move = 0.5 1.42446e-08 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.544 | 15.544 | 15.544 | 0.0 | 93.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27298 | 0.27298 | 0.27298 | 0.0 | 1.64 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.00 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.01 Other | | 0.8637 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73906 ave 73906 max 73906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73906 Ave neighs/atom = 637.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9321 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9321 -215.18236 -215.18236 0.0078436792 -0.058628667 0.038212697 0.043947007 -215.18236 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 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 : 9321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9321 -215.18236 -215.18236 0.0078436792 -0.058628667 0.038212697 0.043947007 -215.18236 0 9400 -215.18236 -215.18236 0.0003211314 0.0031131126 0.000931311 -0.0030810294 -215.18236 0 9500 -215.18236 -215.18236 0.00053810358 -0.00053457071 0.0022113861 -6.2504659e-05 -215.18236 0 9600 -215.18236 -215.18236 -6.2390724e-05 -4.9561913e-06 -0.00012835033 -5.3865651e-05 -215.18236 0 9700 -215.18236 -215.18236 -1.7524993e-05 -1.7574205e-05 -1.7687304e-05 -1.731347e-05 -215.18236 0 9800 -215.18236 -215.18236 1.403602e-08 7.5304924e-08 5.4886588e-09 -3.8685522e-08 -215.18236 0 9900 -215.18236 -215.18236 2.6668606e-09 -5.1279083e-10 1.4625986e-09 7.0507742e-09 -215.18236 0 9963 -215.18236 -215.18236 -5.7880959e-09 -1.4725825e-08 2.5564886e-09 -5.1949512e-09 -215.18236 0 Loop time of 25.883 on 1 procs for 642 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182355757 -215.182355761 -215.182355761 Force two-norm initial, final = 0.000294049 5.37359e-11 Force max component initial, final = 0.00018246 4.58287e-11 Final line search alpha, max atom move = 1 4.58287e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.395 | 24.395 | 24.395 | 0.0 | 94.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42805 | 0.42805 | 0.42805 | 0.0 | 1.65 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.0014687 | 0.0014687 | 0.0014687 | 0.0 | 0.01 Other | | 1.058 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9963 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9963 -215.18235 -215.18235 0.0021909431 -0.021298406 0.013679863 0.014191372 -215.18235 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: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 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 : 9963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9963 -215.18235 -215.18235 0.0021909431 -0.021298406 0.013679863 0.014191372 -215.18235 0 10000 -215.18235 -215.18235 -0.0040531572 -0.0058564225 -0.0054882246 -0.00081482455 -215.18235 0 10095 -215.18235 -215.18235 -0.00025890374 -0.0022466442 0.0012170469 0.00025288612 -215.18235 0 Loop time of 5.32544 on 1 procs for 132 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182349118 -215.182349122 -215.182349122 Force two-norm initial, final = 0.000166208 8.49926e-06 Force max component initial, final = 6.62834e-05 6.99185e-06 Final line search alpha, max atom move = 1 6.99185e-06 Iterations, force evaluations = 132 264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0775 | 5.0775 | 5.0775 | 0.0 | 95.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091906 | 0.091906 | 0.091906 | 0.0 | 1.73 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.01 Other | | 0.1557 | | | 2.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10095 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10095 -215.18236 -215.18236 -0.0037126304 0.013795703 -0.0096283179 -0.015305276 -215.18236 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: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 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 : 10095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10095 -215.18236 -215.18236 -0.0037126304 0.013795703 -0.0096283179 -0.015305276 -215.18236 0 10100 -215.18236 -215.18236 -0.074299551 -0.027614559 -0.060728076 -0.13455602 -215.18236 0 10200 -215.18236 -215.18236 -0.011907548 -0.013465377 -0.015129675 -0.0071275908 -215.18236 0 10300 -215.18236 -215.18236 5.5627089e-05 3.2606034e-05 9.0220965e-05 4.4054268e-05 -215.18236 0 10400 -215.18236 -215.18236 -1.0774356e-05 -2.1309915e-05 -3.3739031e-05 2.2725879e-05 -215.18236 0 10500 -215.18236 -215.18236 -5.0458797e-09 5.4266533e-08 -7.1390807e-08 1.9866354e-09 -215.18236 0 10593 -215.18236 -215.18236 1.7767307e-08 4.1135369e-08 1.6016068e-08 -3.8495169e-09 -215.18236 0 Loop time of 20.1117 on 1 procs for 498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182355505 -215.182355509 -215.182355509 Force two-norm initial, final = 0.000156779 1.39094e-10 Force max component initial, final = 5.33304e-05 1.28019e-10 Final line search alpha, max atom move = 1 1.28019e-10 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.042 | 19.042 | 19.042 | 0.0 | 94.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29052 | 0.29052 | 0.29052 | 0.0 | 1.44 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.037843 | 0.037843 | 0.037843 | 0.0 | 0.19 Other | | 0.7408 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10593 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10593 -215.18235 -215.18235 0.0024335182 -0.012695822 0.0084933818 0.011502995 -215.18235 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: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 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 : 10593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10593 -215.18235 -215.18235 0.0024335182 -0.012695822 0.0084933818 0.011502995 -215.18235 0 10600 -215.18235 -215.18235 -0.0014534738 0.014389096 -0.021562668 0.0028131507 -215.18235 0 10700 -215.18235 -215.18235 -0.0013632751 -0.00051731837 -0.0026849636 -0.00088754347 -215.18235 0 10744 -215.18235 -215.18235 0.00016148128 0.00023019628 0.00011220828 0.00014203928 -215.18235 0 Loop time of 6.06648 on 1 procs for 151 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182350686 -215.182350687 -215.182350687 Force two-norm initial, final = 9.17773e-05 1.38424e-06 Force max component initial, final = 3.95111e-05 7.16401e-07 Final line search alpha, max atom move = 1 7.16401e-07 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.727 | 5.727 | 5.727 | 0.0 | 94.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077057 | 0.077057 | 0.077057 | 0.0 | 1.27 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.01 Other | | 0.2619 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10744 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10744 -215.18235 -215.18235 0.001183827 -0.0031305615 0.0024743157 0.0042077269 -215.18235 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: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 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 : 10744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10744 -215.18235 -215.18235 0.001183827 -0.0031305615 0.0024743157 0.0042077269 -215.18235 0 10800 -215.18235 -215.18235 -0.0031563025 -0.0029140182 -0.0042428416 -0.0023120475 -215.18235 0 10900 -215.18235 -215.18235 1.4609407e-05 -6.9471139e-05 0.00014742463 -3.4125273e-05 -215.18235 0 11000 -215.18235 -215.18235 3.1944962e-08 -3.2547926e-08 -1.1872488e-07 2.471077e-07 -215.18235 0 11100 -215.18235 -215.18235 -1.2873665e-09 2.8729873e-09 -3.187652e-09 -3.5474348e-09 -215.18235 0 11187 -215.18235 -215.18235 1.912279e-09 1.1514774e-10 2.1645428e-09 3.4571464e-09 -215.18235 0 Loop time of 17.8969 on 1 procs for 443 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182349121 -215.182349122 -215.182349122 Force two-norm initial, final = 7.2223e-05 1.31354e-11 Force max component initial, final = 2.59638e-05 1.07591e-11 Final line search alpha, max atom move = 1 1.07591e-11 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.005 | 17.005 | 17.005 | 0.0 | 95.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16608 | 0.16608 | 0.16608 | 0.0 | 0.93 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.01 Other | | 0.7244 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11187 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11187 -215.18235 -215.18235 -0.00038884136 0.0059745048 -0.0037692341 -0.0033717947 -215.18235 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: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 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 : 11187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11187 -215.18235 -215.18235 -0.00038884136 0.0059745048 -0.0037692341 -0.0033717947 -215.18235 0 11200 -215.18235 -215.18235 -0.0036311927 -0.0033562496 -0.002255036 -0.0052822925 -215.18235 0 11300 -215.18235 -215.18235 -0.00012913319 -0.00031231541 0.000241832 -0.00031691615 -215.18235 0 11400 -215.18235 -215.18235 0.0011900083 6.7883436e-06 -0.0001645189 0.0037277554 -215.18235 0 11500 -215.18235 -215.18235 0.00014400569 0.00021189254 8.9081664e-05 0.00013104289 -215.18235 0 11600 -215.18235 -215.18235 6.9753554e-06 7.3666537e-06 7.2432858e-06 6.3161267e-06 -215.18235 0 11676 -215.18235 -215.18235 -1.1513737e-08 -3.2294291e-08 3.2196439e-08 -3.4443361e-08 -215.18235 0 Loop time of 19.6985 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 = -215.182350812 -215.182350813 -215.182350813 Force two-norm initial, final = 7.37446e-05 1.9036e-10 Force max component initial, final = 2.62255e-05 1.07192e-10 Final line search alpha, max atom move = 1 1.07192e-10 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.572 | 18.572 | 18.572 | 0.0 | 94.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33436 | 0.33436 | 0.33436 | 0.0 | 1.70 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0011377 | 0.0011377 | 0.0011377 | 0.0 | 0.01 Other | | 0.7907 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11676 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11676 -215.18235 -215.18235 0.00037107096 -0.0041559644 0.0026523242 0.002616853 -215.18235 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: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 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 : 11676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11676 -215.18235 -215.18235 0.00037107096 -0.0041559644 0.0026523242 0.002616853 -215.18235 0 11700 -215.18235 -215.18235 0.00014116608 -0.005789442 -0.0014442364 0.0076571766 -215.18235 0 11800 -215.18235 -215.18235 -0.00085133074 -0.00081747195 -0.00077779828 -0.00095872199 -215.18235 0 11900 -215.18235 -215.18235 0.00022783734 0.00018138977 0.00019416598 0.00030795628 -215.18235 0 12000 -215.18235 -215.18235 -0.00048149976 -0.00034512238 -0.00039318871 -0.00070618818 -215.18235 0 12074 -215.18235 -215.18235 2.5902951e-07 2.7200796e-07 2.4520436e-07 2.598762e-07 -215.18235 0 Loop time of 16.0118 on 1 procs for 398 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 = -215.18234956 -215.18234956 -215.18234956 Force two-norm initial, final = 3.89275e-05 6.64157e-09 Force max component initial, final = 1.33354e-05 1.86011e-09 Final line search alpha, max atom move = 0.5 9.30055e-10 Iterations, force evaluations = 398 795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.146 | 15.146 | 15.146 | 0.0 | 94.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21825 | 0.21825 | 0.21825 | 0.0 | 1.36 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.01 Other | | 0.6469 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12074 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12074 -215.18235 -215.18235 1.8548177e-05 -0.0018218627 0.0011197119 0.00075779527 -215.18235 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 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 : 12074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12074 -215.18235 -215.18235 1.8548177e-05 -0.0018218627 0.0011197119 0.00075779527 -215.18235 0 12100 -215.18235 -215.18235 0.0002132963 -0.0035434731 0.0033378503 0.00084551175 -215.18235 0 12200 -215.18235 -215.18235 -4.5246757e-10 7.7880506e-07 -9.6496957e-07 1.848071e-07 -215.18235 0 12300 -215.18235 -215.18235 -4.1000414e-10 1.991388e-10 8.6006429e-10 -2.2892155e-09 -215.18235 0 12343 -215.18235 -215.18235 -4.5602304e-10 -1.2283031e-10 -1.3568375e-09 1.1159866e-10 -215.18235 0 Loop time of 10.8529 on 1 procs for 269 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182349122 -215.182349122 -215.182349122 Force two-norm initial, final = 3.5489e-05 5.66255e-12 Force max component initial, final = 1.28906e-05 4.22266e-12 Final line search alpha, max atom move = 1 4.22266e-12 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.262 | 10.262 | 10.262 | 0.0 | 94.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15927 | 0.15927 | 0.15927 | 0.0 | 1.47 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.01 Other | | 0.4308 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12343 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12343 -215.18235 -215.18235 -0.00033450711 0.00051166909 -0.00041336087 -0.0011018295 -215.18235 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 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 : 12343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12343 -215.18235 -215.18235 -0.00033450711 0.00051166909 -0.00041336087 -0.0011018295 -215.18235 0 12400 -215.18235 -215.18235 0.00061370347 -0.00081814843 0.0029423662 -0.00028310733 -215.18235 0 12500 -215.18235 -215.18235 4.9820271e-06 -4.9253762e-07 5.0271149e-06 1.0411504e-05 -215.18235 0 12600 -215.18235 -215.18235 1.7645568e-08 4.1789915e-08 -4.3039339e-08 5.4186128e-08 -215.18235 0 12700 -215.18235 -215.18235 -6.3091347e-09 -9.4699939e-09 -1.2768853e-09 -8.180525e-09 -215.18235 0 12754 -215.18235 -215.18235 3.8024478e-09 2.4810162e-09 5.4151461e-09 3.5111813e-09 -215.18235 0 Loop time of 16.5438 on 1 procs for 411 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182349497 -215.182349497 -215.182349497 Force two-norm initial, final = 3.49961e-05 2.29137e-11 Force max component initial, final = 1.26408e-05 1.68526e-11 Final line search alpha, max atom move = 1 1.68526e-11 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.758 | 15.758 | 15.758 | 0.0 | 95.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1953 | 0.1953 | 0.1953 | 0.0 | 1.18 Output | 0.02061 | 0.02061 | 0.02061 | 0.0 | 0.12 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.01 Other | | 0.5688 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12754 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12754 -215.18235 -215.18235 0.0002114226 -0.00054800226 0.00039860333 0.00078366672 -215.18235 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 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 : 12754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12754 -215.18235 -215.18235 0.0002114226 -0.00054800226 0.00039860333 0.00078366672 -215.18235 0 12800 -215.18235 -215.18235 2.612533e-05 -0.0010938757 -0.00075576901 0.0019280207 -215.18235 0 12900 -215.18235 -215.18235 1.450874e-07 4.9265936e-08 2.7989603e-07 1.0610025e-07 -215.18235 0 13000 -215.18235 -215.18235 8.3071909e-08 1.1301405e-07 -6.3173522e-09 1.4251903e-07 -215.18235 0 13100 -215.18235 -215.18235 8.3540371e-08 3.850199e-08 1.552859e-07 5.6833225e-08 -215.18235 0 13182 -215.18235 -215.18235 -1.6344155e-08 4.7609104e-10 -3.0342678e-08 -1.9165877e-08 -215.18235 0 Loop time of 17.2086 on 1 procs for 428 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182349208 -215.182349208 -215.182349208 Force two-norm initial, final = 1.76822e-05 1.14469e-10 Force max component initial, final = 6.37606e-06 9.44304e-11 Final line search alpha, max atom move = 1 9.44304e-11 Iterations, force evaluations = 428 855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.03 | 16.03 | 16.03 | 0.0 | 93.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3107 | 0.3107 | 0.3107 | 0.0 | 1.81 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.017341 | 0.017341 | 0.017341 | 0.0 | 0.10 Other | | 0.8505 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13182 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13182 -215.18235 -215.18235 0.00012320338 3.544709e-05 1.53608e-05 0.00031880226 -215.18235 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: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 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 : 13182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13182 -215.18235 -215.18235 0.00012320338 3.544709e-05 1.53608e-05 0.00031880226 -215.18235 0 13200 -215.18235 -215.18235 6.3205715e-05 -0.00021163124 0.00037868775 2.2560634e-05 -215.18235 0 13300 -215.18235 -215.18235 1.8898586e-07 1.2730417e-06 7.4509319e-06 -8.157016e-06 -215.18235 0 13382 -215.18235 -215.18235 6.3354471e-10 2.9771998e-09 3.3925152e-09 -4.4690809e-09 -215.18235 0 Loop time of 8.09271 on 1 procs for 200 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182349122 -215.182349122 -215.182349122 Force two-norm initial, final = 1.74119e-05 3.1084e-11 Force max component initial, final = 6.2787e-06 1.39084e-11 Final line search alpha, max atom move = 1 1.39084e-11 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5492 | 7.5492 | 7.5492 | 0.0 | 93.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13994 | 0.13994 | 0.13994 | 0.0 | 1.73 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.01 Other | | 0.403 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13382 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13382 -215.18235 -215.18235 3.5021376e-05 0.00061890071 -0.00036781204 -0.00014602454 -215.18235 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: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 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 : 13382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13382 -215.18235 -215.18235 3.5021376e-05 0.00061890071 -0.00036781204 -0.00014602454 -215.18235 0 13400 -215.18235 -215.18235 -0.0050600129 -0.0012311119 -0.0066687907 -0.0072801361 -215.18235 0 13500 -215.18235 -215.18235 3.167214e-07 -1.5090587e-06 1.3226461e-06 1.1365768e-06 -215.18235 0 13600 -215.18235 -215.18235 9.3208287e-09 1.1420202e-08 8.8931921e-09 7.6490919e-09 -215.18235 0 13700 -215.18235 -215.18235 1.5121738e-10 8.7650286e-10 -5.3349106e-10 1.1064033e-10 -215.18235 0 13724 -215.18235 -215.18235 -6.5861441e-10 -1.0626276e-09 -6.8395849e-10 -2.292571e-10 -215.18235 0 Loop time of 13.8199 on 1 procs for 342 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182349239 -215.182349239 -215.182349239 Force two-norm initial, final = 1.75358e-05 4.37254e-12 Force max component initial, final = 6.38983e-06 3.30704e-12 Final line search alpha, max atom move = 1 3.30704e-12 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.996 | 12.996 | 12.996 | 0.0 | 94.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19211 | 0.19211 | 0.19211 | 0.0 | 1.39 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.01 Other | | 0.6309 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13724 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13724 -215.18235 -215.18235 -6.4696804e-06 -0.00038249242 0.00023188655 0.00013119682 -215.18235 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 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 : 13724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13724 -215.18235 -215.18235 -6.4696804e-06 -0.00038249242 0.00023188655 0.00013119682 -215.18235 0 13800 -215.18235 -215.18235 7.0628872e-05 0.00035220051 0.00013969093 -0.00028000482 -215.18235 0 13900 -215.18235 -215.18235 -1.1439549e-05 6.0890857e-06 -5.106599e-06 -3.5301134e-05 -215.18235 0 14000 -215.18235 -215.18235 -4.3908591e-07 -2.7428525e-08 -1.4555418e-06 1.6571255e-07 -215.18235 0 14100 -215.18235 -215.18235 2.9810986e-08 2.2375387e-07 4.1379539e-07 -5.481163e-07 -215.18235 0 14200 -215.18235 -215.18235 3.1735165e-09 2.8280751e-09 2.3091703e-09 4.3833042e-09 -215.18235 0 14300 -215.18235 -215.18235 -3.2889654e-09 -4.1125696e-09 -3.7807908e-09 -1.973536e-09 -215.18235 0 14301 -215.18235 -215.18235 6.5101229e-10 4.0157813e-10 -5.133823e-10 2.0648411e-09 -215.18235 0 Loop time of 23.2518 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182349155 -215.182349155 -215.182349155 Force two-norm initial, final = 8.81411e-06 8.44582e-12 Force max component initial, final = 3.20883e-06 6.42606e-12 Final line search alpha, max atom move = 1 6.42606e-12 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.911 | 21.911 | 21.911 | 0.0 | 94.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33941 | 0.33941 | 0.33941 | 0.0 | 1.46 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0013185 | 0.0013185 | 0.0013185 | 0.0 | 0.01 Other | | 0.9999 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14301 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14301 -215.18235 -215.18235 -2.8518099e-05 -0.00023662819 0.00013608508 1.4988812e-05 -215.18235 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: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 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 : 14301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14301 -215.18235 -215.18235 -2.8518099e-05 -0.00023662819 0.00013608508 1.4988812e-05 -215.18235 0 14400 -215.18235 -215.18235 8.0907798e-06 -5.6810211e-06 2.3754328e-05 6.199032e-06 -215.18235 0 14500 -215.18235 -215.18235 2.9079571e-06 -1.3896492e-06 8.6460596e-06 1.4674609e-06 -215.18235 0 14558 -215.18235 -215.18235 -3.6046963e-07 -8.3306498e-07 2.1076505e-07 -4.5910897e-07 -215.18235 0 Loop time of 10.3227 on 1 procs for 257 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182349122 -215.182349122 -215.182349122 Force two-norm initial, final = 8.73399e-06 3.71244e-09 Force max component initial, final = 3.18105e-06 2.59261e-09 Final line search alpha, max atom move = 1 2.59261e-09 Iterations, force evaluations = 257 513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6716 | 9.6716 | 9.6716 | 0.0 | 93.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24375 | 0.24375 | 0.24375 | 0.0 | 2.36 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.01 Other | | 0.4066 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14558 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14558 -215.18235 -215.18235 -5.0928972e-05 -9.1598888e-05 4.0494707e-05 -0.00010168274 -215.18235 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: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 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 : 14558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14558 -215.18235 -215.18235 -5.0928972e-05 -9.1598888e-05 4.0494707e-05 -0.00010168274 -215.18235 0 14600 -215.18235 -215.18235 0.00046997487 0.00048096096 0.00016739877 0.00076156489 -215.18235 0 14700 -215.18235 -215.18235 -2.3753917e-06 -1.4676216e-06 1.2729465e-06 -6.9314998e-06 -215.18235 0 14767 -215.18235 -215.18235 2.6642622e-09 -2.0178341e-09 -1.3857731e-08 2.3868352e-08 -215.18235 0 Loop time of 8.43709 on 1 procs for 209 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182349139 -215.182349139 -215.182349139 Force two-norm initial, final = 8.70262e-06 2.66669e-10 Force max component initial, final = 3.15315e-06 7.42814e-11 Final line search alpha, max atom move = 1 7.42814e-11 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.939 | 7.939 | 7.939 | 0.0 | 94.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12046 | 0.12046 | 0.12046 | 0.0 | 1.43 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.00 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.01 Other | | 0.3771 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14767 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14767 -215.18235 -215.18235 2.8047261e-05 2.7120196e-05 -8.1608971e-06 6.5182485e-05 -215.18235 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 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 : 14767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14767 -215.18235 -215.18235 2.8047261e-05 2.7120196e-05 -8.1608971e-06 6.5182485e-05 -215.18235 0 14800 -215.18235 -215.18235 -1.8647282e-05 8.9510929e-06 -4.8030493e-05 -1.6862447e-05 -215.18235 0 14900 -215.18235 -215.18235 2.9532596e-08 3.8660571e-08 7.1703225e-08 -2.1766008e-08 -215.18235 0 15000 -215.18235 -215.18235 -7.6624064e-09 1.4087919e-09 -2.1833835e-08 -2.5621761e-09 -215.18235 0 15100 -215.18235 -215.18235 -1.2902343e-09 -1.7406616e-09 -7.6016441e-10 -1.3698769e-09 -215.18235 0 15143 -215.18235 -215.18235 7.1111703e-10 1.652518e-09 -7.6563988e-10 1.246473e-09 -215.18235 0 Loop time of 15.1209 on 1 procs for 376 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182349124 -215.182349124 -215.182349124 Force two-norm initial, final = 4.35157e-06 6.96227e-12 Force max component initial, final = 1.57321e-06 5.14285e-12 Final line search alpha, max atom move = 1 5.14285e-12 Iterations, force evaluations = 376 751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.285 | 14.285 | 14.285 | 0.0 | 94.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28896 | 0.28896 | 0.28896 | 0.0 | 1.91 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.00 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.01 Other | | 0.5462 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15143 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.472 | 3.472 | 3.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15143 -215.18235 -215.18235 2.2532892e-05 6.3589637e-05 -3.2098187e-05 3.6107228e-05 -215.18235 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 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 : 15143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15143 -215.18235 -215.18235 2.2532892e-05 6.3589637e-05 -3.2098187e-05 3.6107228e-05 -215.18235 0 15200 -215.18235 -215.18235 -1.2381493e-06 -4.9144698e-06 1.2649067e-06 -6.4884952e-08 -215.18235 0 15300 -215.18235 -215.18235 -7.7897606e-08 -6.2929918e-08 -1.4345599e-07 -2.7306909e-08 -215.18235 0 15369 -215.18235 -215.18235 -2.9476804e-09 1.7730704e-08 -2.3584303e-08 -2.9894421e-09 -215.18235 0 Loop time of 9.10783 on 1 procs for 226 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -215.182349122 -215.182349122 -215.182349122 Force two-norm initial, final = 4.35301e-06 1.04992e-10 Force max component initial, final = 1.5801e-06 7.33974e-11 Final line search alpha, max atom move = 1 7.33974e-11 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5864 | 8.5864 | 8.5864 | 0.0 | 94.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08556 | 0.08556 | 0.08556 | 0.0 | 0.94 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.00 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.01 Other | | 0.4352 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:10:48 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 ***********************************************************